reaction left_comp_id right_comp_id left_smiles right_smiles RXN-14086 CPD-15078 CPD-15091 C1(=CC=C(C=C1)C(=O)CC(=O)C2(=C(O)C=C(O)C=C(O)2)) C1(=CC=C(C=C1)C(=O)CC(=O)C3(=C(O)C=C(O)C(C2(C(C(C(O)C(O2)CO)O)O))=C(O)3)) RXN-13811 CPD-14832 CPD-14833 CN3([CH](C1(C(=CC2(OCOC(C(OC)=1)=2))CC3))C(O)C4(C=CC(=C(C(C=O)=4)OC)OC)) COC2(C(OC)=C1(C(O)O[CH](C1=CC=2)[CH]5(C4(=C(OC)C3(OCOC=3C=C4CCN(C)5))))) RXN-7001 ARSENATE RIBOSE-1-ARSENATE [As](=O)(O)([O-])[O-] C(O)C1(C(O)C(O)C(O[As]([O-])(=O)[O-])O1) R363-RXN CPD-703 CPD-704 C(=O)C1(C=CC(=CC=1)[N+]([O-])=O) C([O-])(=O)C1(C=CC([N+]([O-])=O)=CC=1) RXN-15655 CPD-1803 CPD-16881 CC(=O)NC1(C(CC(C(=O)[O-])(O)O[CH]1C(OC(C)=O)C(O)CO)O) CC(=O)NC3(C(CC(C(=O)[O-])(OP(=O)([O-])OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))O[CH]3C(OC(C)=O)C(O)CO)O) RXN-15600 CPD-16827 CPD-16837 CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(CO)=C2C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(C=O)C2=C3))) RXN-8167 2K-ADIPATE GLUTARATE C(CC(=O)C(=O)[O-])CC(=O)[O-] C(CC([O-])=O)CC(=O)[O-] RXN-8151 CPD-7713 MORPHINONE C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(=CC=4)OC)O))(CC5)))) C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(C=C4)=O)O))(CC5)))) RXN-9222 ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE CPD-9852 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-] CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C RXN-8535 CPD-8699 CPD-8726 C=CC1(C)(CC2(=CC[CH]3(C(C)(C)CCCC(C)([CH](CC1)2)3))) C=CC1(C)(CC2(=CCC3(C(C)(CO)CCCC(C)(C(CC1)2)3))) 4.1.1.68-RXN CPD-785 CPD-786 C(CC(C=CC(C([O-])=O)=O)C([O-])=O)([O-])=O C(CCC=CC(C([O-])=O)=O)([O-])=O 3.5.2.14-RXN N-METHYLHYDANTOIN CARBAMOYL-SARCOSINE C1(C(=O)NC(=O)N(C)1) CN(CC(=O)[O-])C(N)=O RXN-15495 CPD-16736 CPD-16737 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC2(C1(C=CC=CC=1NC=2)) CC(C)=CCCC1(OC1CCC(C)=CCCC(C)=CCC3(C2(C=CC=CC=2NC=3)))(C) RXN66-496 CPD66-69 CPD66-57 CCC(O)C=CC=CCC=CCC=CC=CC(OO)CCCC(=O)[O-] CCC(O)C=CC=CCC(O)C=CC=CC=CC(O)CCCC(=O)[O-] 1.8.5.2-RXN S2O3 CPD-14 O=S(=O)([O-])S O=S(=O)([O-])SSS(=O)(=O)[O-] RXN0-5122 CPD0-933 CPD0-934 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC7(C([O-])=O)(OC(C(O)CO)C(OC5(OC(C(CO)O)C(C(OC4(OC(C(CO)O)C(C(OC3(C(C(C(C(CO)O3)O)O)O))C4O)O))C5O)OP([O-])(=O)[O-]))C(OC6(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C6))C7))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC8(C([O-])=O)(OC(C(O)CO)C(OC6(OC(C(CO)O)C(C(OC5(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC4(C(C(C(C(CO)O4)O)O)O))C5O)O))C6O)OP([O-])(=O)[O-]))C(OC7(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C7))C8))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC RXN-16673 CPD-17975 CPD-17974 CCCCCCC(=O)C([O-])=O C(O)CCCCCC([N+])C([O-])=O RXN-8805 2-S-HYDROXYPROPYL-COM S-12-EPOXYPROPANE CC(O)CSCCS(=O)(=O)[O-] CC1(OC1) RXN-13134 CPD-14129 CPD-14967 C([O-])(=O)C1(C=CC(N)=C(O)C=1) [CH](=O)C(C(=O)[O-])=CC=C(N)C(=O)[O-] RXN-7754 CPD-6994 CPD-7072 C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) COC3(=C(C=C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))C=C3)O) RXN-10979 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P CPD-11939 C1(OP([O-])([O-])=O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])OP([O-])(=O)[O-])C(OP([O-])([O-])=O)1) RXN-15440 CPD-16680 CPD-16681 C=C1(CCC23([CH](CC1C2)CC[CH]4(C(C)(C=O)CCCC34C))) C=C1(CCC23([CH](CC1C2)CC[CH]4(C(C)(C(O)=O)CCCC34C))) RXN-8237 CPD-7968 CPD-7971 CC(C=CC=C(C=CC=O)C)=CC=CC=C(C=CC=C(C=CC=O)C)C CC(C=CC=C(C=CC([O-])=O)C)=CC=CC=C(C=CC=C(C=CC([O-])=O)C)C RXN-11058 CPD-12014 CPD-12015 CC(=O)NCCC1(=CNC2(C1=CC(OC)=C(O)C=2)) CC(=O)NCCC1(C2(=C(NC=1)C=C(OS([O-])(=O)=O)C(OC)=C2)) RXN-16529 CPD-107 CPD-17782 C[N+]CCCC(=O)C1(=CC=C(O)N=C1) [CH](=O)CCC(=O)C1(C=CC(O)=NC=1) RXN-8020 CPD-7405 CYANURIC-ACID C1(=NC(O)=NC(=N1)O)(NC2(CC2)) C1(NC(NC(=O)N1)=O)=O 26DICHDIOX-RXN 26-DICHLORO-P-HYDROQUINONE 2-CHLOROMALEYLACETATE C1(C(=CC(Cl)=C(C=1Cl)[O-])O) C([O-])(=O)C(Cl)=CC(=O)CC(=O)[O-] RXN-8491 L-DIHYDROXY-PHENYLALANINE CPD-8671 C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=NC(CC2(C=C(C(=CC=2)O)O))C([O-])=O RXN-11469 CPD-7727 CPD-693 CC(C=CC1(C(CC(C=C1C)=O)(C)C)O)=CC(=O)OC2(C(O)C(O)C(O)C(CO)O2) CC(=CC([O-])=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O RXN-9854 CPD-10604 35-DICHLOROCATECHOL C1(C(Cl)=CC(O)C(O)C=1Cl) C1(C(Cl)=CC(=C(C(Cl)=1)O)O) RXN0-742 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE CPD0-181 C2([N+]=CN(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))C(N)=2) C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C=NC=C(NC(=O)[O-])1))O2) 1.3.1.71-RXN ERGOSTEROL 57222428-ERGOSTATETRAENOL CC(C)C(C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-9185 CPD-9750 CPD-9748 CC(C2(=C(C(=C(C1(=C(C(C(CC1=O)C)=O)2))C=O)[O-])OC))C CC(=CCC2(C1(C(C3(=C(C(C1CC=C2C)=O)C(=C(C(=C3C(C)C)OC)[O-])C=O))=O)(C)))C RXN-5283 13-HYDROXY-MAGNESIUM-PROTOPORP 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(O)CC(=O)OC)C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(=O)CC(=O)OC)C(N56)=C7))))8)))) PUTRESCINE-OXIDASE-RXN PUTRESCINE 4-AMINO-BUTYRALDEHYDE C([N+])CCC[N+] C(C[N+])CC=O CATECHOL-23-DIOXYGENASE-RXN CATECHOL HYDROXYMUCONATE-SALD C1(C=CC(=C(C=1)O)O) [CH](=O)C=CC=C(O)C(=O)[O-] PRTRANS-RXN N-5-PHOSPHORIBOSYL-ANTHRANILATE ANTHRANILATE C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)NC2(C=CC=CC(C(=O)[O-])=2)) C(C1(C(=CC=CC=1)N))(=O)[O-] RXN1F-775 CPD-591 CPD1F-766 C3(C(C1(C(=CC2(=C([O-])C=C(O)C=C([O+]=1)2))[O-]))=CC(O)=C(C=3)O) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) RXN-16742 CPD-18060 CPD-18056 CC=C(CO)C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(CCO)NC(=O)1)2))C)C CC=C(CO)C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(O)(CCO)NC(=O)1)2))C)C RXN-14457 CPD-13518 HYDROXY-UREA C(NC(NO)=[N+])CCC([N+])C([O-])=O C(=O)(N)NO RXN-13628 CPD-14628 CPD-14629 CCC1(OC(=O)C=CC=CC=CCC(O)CC=CC=CC(=O)C(C)C(CCC1)O) CCC2(OC(=O)C=C[CH]1(C=C[CH]3(CC(O)C[CH]([CH]1C=CC(=O)C(C)C(CCC2)O)3))) RXN-8698 S-TETRAHYDROCOLUMBAMINE COLUMBAMINE C2(CC1(C=C(OC)C(O)=CC=1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))) COC1(C=CC3(=C(C(OC)=1)C=[N+]4(CCC2(=CC(OC)=C(O)C=C2C(=C3)4)))) RXN-16977 CPD-18295 CPD-18296 CN3(C(=O)C1(C(=CC=CC=1)NC(=O)C(=CC2(=CC=CC=C2))3)) CN4(C(=O)C1(C(=CC=CC=1)NC(=O)C3(OC(C2(=CC=CC=C2))3)4)) RXN-9815 CPD-10527 CPD-10520 COC2(C=C3(OC(C1(=CC=C(O)C(O)=C1))=C(OC)C(=O)C(=C(O)C(O)=2)3)) COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C=2OC)=C(O)C(O)=C(OC)C=3))) RXN-14030 CPD-11775 CPD-15042 C=C[CH]5([CH]4(C(N3([CH]C2(NC1(C(=CC=CC=1)C=2CC3CC4=COC5OC6(OC(C(C(C6O)O)O)CO)))))=O)) C=C[CH]2(C(OC1(C(O)C(O)C(O)C(CO)O1))OC=C3(C(=O)N4(CC5(C(=O)C6(C=CC=CC(NC([CH](C[CH]23)4)=5)=6))))) RXN-9357 UBIQUINONE-9 CPD-9967 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C(OC)=C(OC)C(=O)C(C)=1)=O) CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=O)C(N)=C(OC)C(=O)1))C RXN-8785 CPD-9064 CHLOROPHYLLIDE-A CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN66-16 CPD-8611 CPD-8612 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)(CO)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)([CH]=O)C(O)CC3)))CC4)))C RXN66-310 44-DIMETHYL-824-CHOLESTADIENOL CPD-4575 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(CO)(C)C(O)CCC(C)1C=2CCC(C)34)))) RXN-3588 CPD-3425 CPD-3424 C2(=C(C(C3(C=CC(OC1(C(C(O)C(C(COC(CC([O-])=O)=O)O1)O)O))=CC(O2)=3))=O)C4(C=CC(O)=CC=4)) C(C1(OC(C(O)C(O)C1O)OC2(C=CC3(=C(C=2)OC=C(C3=O)C4(C=CC(=CC=4)O)))))O RXN-17695 CPD-19108 CPD-19109 C(C1(C=CCC2(=C1NC3(C=CC=CC(N2)=3))))(=O)[O-] C1(=CC2(NC3(C=CC=CC(NC(C=C1)=2)=3))) RXN-11206 CPD-9534 CPD-12163 CC(C)=CCC1(C([O-])=CC=C4(C=1O[CH]3(COC2(C=C(C(=CC=2[CH]3C4=O)OC)OC)))) CC4(C)(OC3(C=CC5(C(=O)[CH]1([CH](COC2(C1=CC(OC)=C(OC)C=2))OC(C=3C=C4)=5)))) RXN-12662 CPD-13623 CPD-13638 CC1(OC(=O)CC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) C=C1(OC(=O)CC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) RXN-12633 CPD-13605 CPD-13606 CCC=CSO CCCC=[S+][O-] RXN-15546 CPD-16788 CPD-16793 C([O-])(=O)C(=O)CC(O)CP(=O)([O-])O C(=O)([O-])C(=O)C=CCP(=O)([O-])O RXN-8632 PROPANE-1-2-DIOL ACETOL CC(CO)O CC(=O)CO RXN-8313 CPD-8082 CPD-8083 CCCCCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCCCCC)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O ALLENE-OXIDE-CYCLASE-RXN CPD-728 CPD-729 CCC=CC[CH]1(OC1=CC=CCCCCCCCC(=O)[O-]) CCC=CCC1(C(=O)C=CC(CCCCCCCC([O-])=O)1) RXN-13828 ALLOCRYPTOPINE CPD-14846 CN3(CCC1(=C(C=C2(C(=C1)OCO2))C(=O)CC4(=CC=C(C(OC)=C(C3)4)OC))) CN3(C(O)CC1(=C(C=C2(C(=C1)OCO2))C(=O)CC4(=CC=C(C(OC)=C(C3)4)OC))) RXN-13893 CPD-14902 CPD-14901 CCC(C(C)=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-14700 UMP RIBOSE-15-BISPHOSPHATE C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)) C(C1(OC(C(C1O)O)OP([O-])([O-])=O))OP([O-])([O-])=O RXN-11525 CPD-12491 CPD-12487 C(SO)C1(=CC=CC=C1) C(S(=O)SCC1(C=CC=CC=1))C2(=CC=CC=C2) RXN-11972 CPD-9762 CPD-7969 CC(C)=CCCC(C)=CC=O CC(=CCCC(C)=O)C TOLUENE-2-MONOOXYGENASE-RXN TOLUENE CPD-109 CC1(C=CC=CC=1) CC1(C=CC=CC=1O) 1.14.99.37-RXN TAXA-411-DIENE TAXA-42011-DIEN-5A-OL CC1(=CCCC2(C)(CCC3(=C(C)CCC(CC12)C(C)(C)3))) CC1(CCC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)O))) ARGSUCCINSYN-RXN L-CITRULLINE L-ARGININO-SUCCINATE C(NC(N)=O)CCC([N+])C(=O)[O-] C(NC(=[N+])NC(CC(=O)[O-])C(=O)[O-])CCC(C(=O)[O-])[N+] CHMS-DEHYDROGENASE-RXN CPD-783 CPD-784 C(=O)C(=CC=C(C([O-])=O)O)CC([O-])=O C([O-])(=O)CC(=CC=C(C([O-])=O)O)C([O-])=O RXN-13988 CPD-14979 CPD-14986 COC5(C=C(C=CC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))C(O)C(O)C(O)4))=O)C=CC(O)=5) COC6(C=C(C=CC(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))C(O)C(OC(=O)C=CC4(C=CC(O)=CC=4))C(O)5))=O)C=CC(O)=6) RXN-9766 CPD-7670 DMSO CSC CS(=O)C RXN-9081 5734-TETRAHYDROXYFLAVONE ISOORIENTIN C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) C1(C=C(C(=CC=1C4(=CC(C2(=C(C=C(C(=C2O)C3(C(C(C(C(CO)O3)O)O)O))[O-])O4))=O))O)O) RXN-8186 CPD-7851 CPD-7849 CC(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) NAPHTHALENE-12-DIOXYGENASE-RXN NAPHTHALENE CIS-12-DIHYDRONAPHTHALENE-12-DIOL C1(C=C2(C(=CC=1)C=CC=C2)) C2(C=CC1(=C(C=CC(O)C(O)1)C=2)) FORMIMINOGLUTAMATE-DEIMINASE-RXN N-FORMIMINO-L-GLUTAMATE CPD-600 [CH](=[N+])NC(C([O-])=O)CCC([O-])=O C(=O)NC(CCC(=O)[O-])C(=O)[O-] RXN-8823 CPD-9136 CPD-9137 CC1(C=C(O)C(=CC=1O)O) CC(=C(C=C(O)C([O-])=O)O)[CH]=O RXN-16343 CPD-17594 CPD-17595 COC1(C=C(C=CC=1O)CC3(C(CC2(=CC(OC)=C(C(=C2)OC)OC))C(OC3)=O)) COC4(C=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=C(C=4OC)OC) DIHYDROXYISOVALDEHYDRAT-RXN CPD-13357 2-KETO-ISOVALERATE CC(C)(O)C(O)C(=O)[O-] CC(C(C([O-])=O)=O)C RXN-13470 CPD-14461 CPD-8097 C(O)C1(OC(C(O)C(O)C(O)1)OC3(=CC2(C=CC(OC=2C=C(O)3)=O))) C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) RXN-9276 DIHYDROSANGUINARINE SANGUINARINE C4(C2(C(=CC=C1(OCOC1=2))C3(C=CC5(C=C6(OCOC(=CC(C=3N(C)4)=5)6))))) C[N+]2(C1(C5(=C(C=CC=1C3(C=CC4(OCOC(C(C=2)=3)=4)))C=C6(C(=C5)OCO6)))) LIND-RXN 25-DICHLOROHYDROQUINONE CHLOROHYDROQUINONE C1(=C(C(O)=CC(Cl)=C1O)Cl) C1(C(O)=CC(=C(C=1)O)Cl) RXN-17057 CPD-18428 CPD-18429 CC2(CCC1(C)(C4(CCC(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(C)(C4(C(O)CC(OC1C=2)C3(OC3)4)(C))) RXN3O-227 CPD-700 57222428-ERGOSTATETRAENOL CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-16304 CPD-8179 CPD-17565 C1(=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-]) C1(=CC(C(CC1=N(=O)[O-])=N(=O)[O-])=O) RXN-14187 DCDP DCMP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(=O)([O-])[O-])([O-])=O C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP([O-])([O-])=O RXN-7592 FORMYL-ISOGLUTAMINE ISOGLUTAMINE C(=O)NC(C(N)=O)CCC([O-])=O C(CC([O-])=O)C(C(N)=O)[N+] RXN-17266 CPD-18672 CPD-18637 CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCC=C(C)C(=O)C(C)C([O-])=O CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCC=C(C)C(=O)CC RXN-9909 CPD-10659 CPD-10660 C(O)C1(C=CC=C(Cl)C=1) C(=O)C1(C=CC=C(Cl)C=1) GLYCERONE-KINASE-RXN DIHYDROXYACETONE DIHYDROXY-ACETONE-PHOSPHATE C(C(CO)=O)O C(C(=O)CO)OP([O-])([O-])=O 1.1.3.32-RXN S-CHEILANTHIFOLINE S-STYLOPINE C1(N5([CH](C2(=C(C1)C=C(C(=C2)O)OC))CC4(=C(C3(=C(OCO3)C=C4))C5))) C1(N6([CH](C3(=C(C1)C=C2(C(OCO2)=C3)))CC5(=C(C4(=C(OCO4)C=C5))C6))) 6-OXOCINEOLE-DEHYDROGENASE-RXN CPD-790 CPD-788 CC2(C)(OC1(C)(CCC(CC(=O)1)2)) CC2(C)(OC1(C)(CCC(CC(=O)O1)2)) RXN-9354 UBIQUINONE-10 CPD-9613 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C(OC)=C(OC)C(=O)C(C)=1)=O) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=O)C(N)=C(OC)C(=O)1) RXN-10098 CPD-10840 CPD-10841 CC1(=C(O)C(O)=C(Cl)C(Cl)=C1) CC(C([O-])=O)=CC(Cl)=C(C([O-])=O)Cl RXN-8005 CPD-591 CPD-7386 C3(C(C1(C(=CC2(=C([O-])C=C(O)C=C([O+]=1)2))[O-]))=CC(O)=C(C=3)O) C(O)C1(C(O)C(O)C(O)C(O1)OC4(C3(C=C([O-])C(C2(=CC=C(O)C(O)=C2))=[O+]C=3C=C([O-])C=4))) RXN-15322 CPD-14999 CPD-16528 C(O)C1(C(O)C(O)C(O)C(O1)OCC3(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))C(O3)OC5(C(C4(=CC=C(O)C(O)=C4))=[O+]C6(C(C=5)=C([O-])C=C(O)C=6)))) COC1(=CC(=CC(OC)=C(O)1)C=CC(=O)OCC2(C(O)C(O)C(O)C(O2)OCC4(C(O)C(O)C(OC3(OCC(O)C(O)C(O)3))C(O4)OC6(C(C5(=CC=C(O)C(O)=C5))=[O+]C7(C(C=6)=C([O-])C=C([O-])C=7))))) RXN-8474 CPD-8667 CPD-8665 CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1(C(C(C(C(O1)CO)O)O)O))C=CC=C(C)C(=O)OC2(OC(C(C(C2O)O)O)CO) CC(C=CC=C(C)C(=O)OC1(C(C(O)C(C(O1)CO)O)O))=CC=CC=C(C)C=CC=C(C)C(=O)OC2(OC(C(C(C2O)O)O)COC3(C(C(O)C(C(CO)O3)O)O)) RXN-15399 CPD-13923 CPD-9905 C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)C([O-])=O)C))C C=CC2(CCC3(C1(CCC(C4(C1C(C=C(C2)3)OC4=O)C)O)C))C RXN-17536 CPD-18937 CPD-18940 CC(C(O)C(=O)NC(=N)NC=CCC(C([O-])=O)[N+])C2(=CNC1(=C(C=CC=C1)2)) CC([C-]1(OC(NC=CCC([N+])C(=O)[O-])=[N+]C(=O)1))C3(=CNC2(=C(C=CC=C2)3)) RXN6666-6 CPD-782 CPD-7651 C([O-])(=O)CC1(C=CC(=C(C=1)O)O) COC1(=C(C=CC(=C1)CC([O-])=O)O) 2.7.9.3-RXN SE-2 SEPO3 [Se--] [O-]P([O-])(O)=[Se] RXN66-165 CPD-3191 CPD-14094 C1(N=CC=CC=1C(=O)CCC(=O)NC) C1(=C(C(CCC(=O)[O-])=O)C=CC=N1) RXN-6550 CPD1F-137 CPD-6224 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-15769 CPD-13323 CPD-16994 CCCCCC=C[CH]=O CCCCCC(C(C)=O)C[CH]=O RXN-12721 SELENITE CPD-13713 [O-][Se](=O)[O-] C(OP(=O)([O-])O[Se](=O)(=O)O)C1(OC(C(O)C(O)1)N3(C=NC2(C(N)=NC=NC=23))) OROTPDECARB-RXN OROTIDINE-5-PHOSPHATE UMP C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N2(C(C(=O)[O-])=CC(=O)NC(=O)2)) C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)) RXN-11880 CPD-12856 CPD-12857 C2(O)(C(O)C(O)C(OP([O-])(OC1(C(O)C(O)C(O)C(OP([O-])([O-])=O)C(O)1))=O)C(O)C(O)2) C2(O)(C(O)C(O)C(OP([O-])(OC1(C(O)C(O)C(O)C(O)C(O)1))=O)C(O)C(O)2) RXN-13108 CPD-12479 3-METHYLXANTHINE CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2)) CN1(C(NC(C2(=C1N=CN2))=O)=O) R606-RXN CPD-926 CPD-927 C1(=CC3(=C(C=C1)OC2(C(=CC=CC=2)3))) C1(C=CC(=C(C=1)C2(=CC=CC(=C(O)2)O))O) RXN-10018 CPD-10775 CPD-10776 CC1(O)(OCC(O)C(=O)1) CC1(O)(OCC(O)C(O)(O)1) RXN-10076 26-DICHLORO-P-HYDROQUINONE 6-CHQ C1(C(=CC(Cl)=C(C=1Cl)[O-])O) C1(C(=CC(O)=C(O)C(Cl)=1)O) RXN-12968 CPD-14404 CPD-14405 CCCCCC=CCC=CCC=CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCC=CCC=CCC=CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] SCYLLO-INOSAMINE-KINASE-RXN CPD-1105 CPD-180 C1(C(C(C(C(C1O)O)O)O)O)[N+] C1(C(C(C(C(C1O)O)OP([O-])([O-])=O)O)O)[N+] RXN-6544 CPD1F-95 CPD-6228 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) RXN-15075 CPD-15963 CPD-15964 C(C(O)(CC([O-])=O)C([O-])=O)P([O-])(O)=O C(C(C(O)C([O-])=O)C([O-])=O)P([O-])(O)=O RXN-8516 CPD-8706 CPD-8707 CC(C3(=CCC2(C1(C(C(CCC1)(C(O)O)C)CCC2=C3)C)))C CC(C3(=CCC2(C1(C(C(CCC1)(C=O)C)CCC2=C3)C)))C RXN-7226 CPD-6641 CPD-6645 C3(C=C(C2(C(=O)C1(C(O)=CC([O-])=CC=1OC=2)))C(O)=CC(O)=3) CC(C)=CCC3(C(=CC(=C1(C(OC=C(C1=O)C2(C(O)=CC(O)=CC=2))=3))O)[O-]) RXN-13166 CPD-14127 CPD-14156 C(O)C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C(=O)C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) AICARSYN-RXN P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE AICAR C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C(N)=C(C(=O)NC(C([O-])=O)CC([O-])=O)N=C1))O2) C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N2(C=NC(C(=O)N)=C(N)2)) RXN-17320 PALMITATE CPD-18709 CCCCCCCCCCCCCCCC([O-])=O CCCCCCCCCCCCCCCC(OP(OCC3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))([O-])=O)=O TECH1REDHAL-RXN TETRACHLOROHYDROQUINONE 236-TRICHLOROHYDROQUINONE C1(C(=C(C(Cl)=C([O-])C(Cl)=1)Cl)[O-])Cl C1(C(Cl)=C([O-])C(Cl)=C(Cl)C=1O) RXN-11011 CPD-11971 CPD-11972 C([N+])C(O)CCN(O)C(=O)CCC(=O)[O-] C([N+])C(O)CCN(O)C(=O)CCC(=O)NCC(O)CCN(O)C(=O)CCC(=O)[O-] RXN-15934 CPD-17166 CPD-17165 CC(CCNC(=[N+])N)C([N+])C(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)) CC(C)CC([N+])C(=O)NC(C(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)))C(C)CCNC(=[N+])N RXN-11540 CPD-634 CPD-12500 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)C(O)CC(C)1[CH]2CCC(C)34)))) CC(C(C(C(C(C2(C3(CCC4(C1(CC(C(C[CH]1C(CC(C(CC2)3)4)=O)O)O)C))(C)))C)O)O)C)CO RXN-8684 CPD-8908 CPD-8910 COC1(=CC(=CC=C(O)1)CC3(C(CO)C(C2(C=CC(O)=C(OC)C=2))OC3)) COC1(C=C(C=CC=1O)CC(C(CC2(C=CC(=C(C=2)OC)O))CO)CO) RXN-8383 CPD-8192 CPD-8191 CC(C)=CCC2(C(O)=CC1(OC(=O)C=CC=1C=2)) CC(O)(C)C1(OC3(C(C1)=CC2(=C(OC(=O)C=C2)C=3))) RXN-5162 CPD-4941 CPD-4942 C=C(C1(CCC(CC1=O)C))C CC(=C1(CCC(CC1=O)C))C RXN-14429 CPD-15279 CPD-15277 C[N+](C)(C)C(CC1(=CNC(S(=O)CC(C([O-])=O)NC(=O)CCC([N+])C(=O)[O-])=N1))C(=O)[O-] C[N+](C)(C)C(CC1(=CNC(S(=O)CC(C([O-])=O)[N+])=N1))C(=O)[O-] RXN-15569 CPD-16801 CPD-16803 C1(Cl)(=NC(O)=C(Cl)C=C(Cl)1) C1(O)(=NC(=O)C(O)=CC(=O)1) RXN-14907 HYPOTAURINE CPD-15830 C([N+])CS([O-])=O [CH](=O)CS(=O)[O-] RXN-9144 CPD-9665 CPD-9667 C(O)C1(C(O)C(O)C(O)C(=O)C=1) C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O)C(=O)C=1) RXN-7737 LL-DIAMINOPIMELATE DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE C(C(CCCC(C([O-])=O)[N+])[N+])([O-])=O C1(CC(=NC(C1)C([O-])=O)C([O-])=O) RXN-16956 CPD-18279 CPD-18275 CC1(=CC(=CC(C=O)=C1)O) CC1(C=C(O)C=C(C=1)C([O-])=O) RXN-9914 CPD-10663 CPD-9152 C(C1(C=C(Cl)C=CC=1O))([O-])=O C1(C=C(C(=CC=1Cl)O)O) STREPTOMYCIN-6-KINASE-RXN STREPTOMYCIN CPD-529 CC3(OC(OC1(C(O)C(O)C(NC(N)=[N+])C(O)C(NC(N)=[N+])1))C(OC2(OC(CO)C(O)C(O)C([N+]C)2))C(O)(C=O)3) CC3(OC(OC1(C(O)C(OP(=O)([O-])[O-])C(NC(N)=[N+])C(O)C(NC(N)=[N+])1))C(OC2(OC(CO)C(O)C(O)C([N+]C)2))C(O)(C=O)3) 2.5.1.70-RXN NARINGENIN-CMPD CPD-9440 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) CC(=CCC1(=C(O)C=C(O)C2(C(=O)CC(OC1=2)C3(=CC=C(O)C=C3))))C ANTHRANSYN-RXN CHORISMATE ANTHRANILATE C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) C(C1(C(=CC=CC=1)N))(=O)[O-] 4-HYDROXYMANDELATE-OXY-RXN CPD-106 CPD-142 C(=O)([O-])C(C1(C=CC(=CC=1)O))O C(C(C1(C=CC(O)=CC=1))=O)(=O)[O-] RXN-16546 CPD-17800 CPD-17801 CC3(C1(OC2(C=C(OC)C=C(OC)C(C(=O)1)=2))C(OC)=CC(=O)C=3) CC3(C1(OC2(C=C(OC)C=C(OC)C(C(=O)1)=2))C(OC)=CC(=O)C3) RXN-11179 CPD-12136 CPD-12137 C([O-])(=O)C(CC([N+])C(=O)[O-])C1(C(=O)C=CC(CC([N+])C([O-])=O)C=1) C([O-])(=O)C1(CC(C(=O)[O-])NC2(C1=CC(CC([N+])C([O-])=O)=CC=2)) RXN-9747 CPD-10453 CPD-10457 CC1(C([N+](=O)[O-])=CC(N=O)=CC([N+]([O-])=O)=1) CC1(C([N+](=O)[O-])=CC(NO)=CC([N+]([O-])=O)=1) RXN-16816 CPD-18133 CPD-18134 [CH](=O)C=CC1(=CC=C(C([O-])=O)OC(=O)1) C(O)C=CC1(=CC=C(C([O-])=O)OC(=O)1) 1.14.11.24-RXN CPD-7227 CPD-7231 C1(CC(C([O-])=O)[N+]1CCC([N+]CCC(O)C(=O)[O-])C(=O)[O-]) C1(CC(C([O-])=O)N1CC(O)C([N+]CCC(O)C(=O)[O-])C(=O)[O-]) 4.1.1.83-RXN 4-HYDROXYPHENYLACETATE CPD-108 C1(C=C(O)C=CC=1CC(=O)[O-]) CC1(C=CC(=CC=1)O) 2.1.1.99-RXN 16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON DEACETOXYVINDOLINE CCC15(C=CC[N+]4(CCC2(C3(=CC=C(C=C(NC(C(O)(C1)C(=O)OC)2)3)OC))C45)) CCC15(C4(C2(C(C(C(OC)=O)(C1)O)N(C3(=C2C=CC(OC)=C3))C)CC[N+]4CC=C5)) RXN-15461 CPD-16701 CPD-9410 CC1(CCC=C(C)CC(O)C(C(C(=O)[O-])=C)CC=1) CC2(=CCCC(C)=CC1(OC(=O)C(=C)C1CC2)) PIPERIDINE-N-PIPEROYLTRANSFERASE-RXN PIPERIDINE N-EE-PIPEROYL-PIPERIDINE C1(CCCC[N+]1) C(N1(CCCCC1))(=O)C=CC=CC3(C=CC2(OCOC=2C=3)) RXN-15261 CPD0-1718 CPD-16458 C1(=NC2(=C(NC1)N=C(N)NC(=O)2)) C2(=O)(C1(=C(NCC=N1)NC(=O)N2)) RXN-8713 TYRAMINE CPD-8941 C1(C=C(O)C=CC(CC[N+])=1) C(NC(C=CC1(C=CC=CC=1))=O)CC2(C=CC(O)=CC=2) RXN-14829 CPD-15733 CPD-15735 CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C4)O)=O)OC))=O))O))OC5(OC(C)C(O)C([N+])C5))O CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(O)C)(C4)O)O)=O)OC))=O))O)))O5) RXN-7677 CPD-7015 CPD-7014 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(CO)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C=O)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-16211 CPD-17453 CPD-17455 CN1(C(=O)C2(S)(CC3([CH](N(C(=O)C(S)(CO)1)2)C(O)C=CC=3))) CN1(C(=O)C2(SC)(CC3([CH](N(C(=O)C(S)(CO)1)2)C(O)C=CC=3))) RXN-12510 CPD1F-90 CPD-520 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) RXN-16838 ISOVITEXIN CPD-18156 C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) C1(OC(C(C(O)C1OC5(C(O)C(O)C(CO)OC(C2(=C([O-])C=C3(OC(=CC(=O)C(=C(O)2)3)C4(=CC=C(O)C=C4))))5))O)O) RXN-12233 CPD-13161 CPD-13162 CC(=O)NC4(C(O)C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))4) CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(NC(=O)C)C(O)C(=O)4) GUANIDINOBUTANAMIDE-NH3-RXN 4-GUANIDO-BUTYRAMIDE CPD-592 C(NC(N)=[N+])CCC(=O)N C([O-])(=O)CCCNC(=[N+])N RXN-11793 CPD-12774 CPD-12775 C1(NC=CC=1C2(C(N)=C(Cl)C=CC=2)) C1(NC=C(Cl)C=1C2(C(N)=C(Cl)C=CC=2)) RXN-11431 CPD-12393 CPD-12394 CSCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO CSCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO RXN-10845 CPD-11754 CPD-11755 C2(NC1(C(Cl)=CC=CC=1C=2C3(C(=C(C([O-])=O)NC(C([O-])=O)=3)C4(=CNC5(=C4C=CC=C(Cl)5))))) C6(=CC5(C4(=C(C2(NC1(C(Cl)=CC=CC=1C=2C3(=C(C(=O)NC(=O)3)4))))NC=5C(Cl)=C6))) 1.1.1.97-RXN 3-OH-BENZYL-ALCOHOL 3-OH-BENZALDEHYDE C(C1(C=CC=C(C=1)O))O C(C1(C=CC=C(C=1)O))=O RXNQT-4167 CPDQT-32 CPDQT-37 CSCCCCC(O)(CC(=O)[O-])C(=O)[O-] CSCCCCC(C(O)C(=O)[O-])C(=O)[O-] RXN-9337 BENZOATE CPD-9949 C(C1(C=CC=CC=1))([O-])=O CC(=O)C(=O)C1(=CC=CC=C1) RXN-13493 CPD-13670 CPD-14485 CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC(=O)3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C CC4(C)(C3(CCC2(C)(C1(C)(CCC5([CH](C1=CC(C2C(C)3CCC(O)4)=O)CC([CH]=O)(C)CC5)C)))) TROPINE-DEHYDROGENASE-RXN TROPINE TROPINONE C[N+]1(C2(CC(O)CC1CC2)) C[N+]1(C2(CCC1CC(=O)C2)) RXN-9487 CPD-10168 CPD-10170 CC(=O)CCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) CC(=O)OCCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) RXN-10040 CPD-10797 CPD-10796 C(C=CC1(C=C(O)C=CC=1))(=O)[O-] C(C=CC1(C(O)=C(O)C=CC=1))(=O)[O-] R321-RXN CPD-642 CPD-643 CC1(=C5([N+]C(=CC4(=NC(=CC3(NC(CC2(NC1=C(CC(=O)[O-])C(CCC(=O)[O-])=2))=C(CCC(=O)[O-])C(CC(=O)[O-])=3))C(CCC(=O)[O-])C(C)(CC(=O)[O-])4))C(CCC(=O)[O-])C(C)(CC(=O)[O-])5)) CC4(CC(=O)[O-])(C(C3(=CC1(=C(CC(=O)[O-])C(CCC(=O)[O-])=C(N1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C(O)(C)C56(OC(CC(C)(C(C(=CC(=N3)4)N5)CCC(=O)[O-])6)=O)))))CCC(=O)[O-]) RXN-1346 CIS-3-HEXENAL TRANS-2-HEXENAL CCC=CC[CH]=O CCCC=C[CH]=O RXN-17517 COPROPORPHYRINOGEN_III COPROPORPHYRIN_III CC1(=C2(CC5(=C(C)C(CCC([O-])=O)=C(CC4(=C(CCC([O-])=O)C(C)=C(CC3(=C(CCC(=O)[O-])C(C)=C(CC(=C(CCC([O-])=O)1)N2)N3))N4))N5))) CC1(=C2(C=C5(C(C)=C(CCC([O-])=O)C(C=C4(C(CCC([O-])=O)=C(C)C(=CC3(C(CCC(=O)[O-])=C(C)C(=CC(=C(CCC([O-])=O)1)N2)N=3))N4))=N5))) R604-RXN CPD-923 CPD-924 C2(=CC(O)=C(OC1(=CC=CC(O)=C(O)1))C=C2) C(C=CC=C(C(=O)[O-])O)(OC1(=CC=CC=C1O))=O RXN-16465 CPD-693 CPD-17688 CC(=CC([O-])=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O CC(=CC([O-])=O)C=CC1(O)(C(CO)=CC(=O)CC(C)(C)1) RXN-10646 CPD-11448 CPD-11449 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CC(O)C(O)(C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(O)CC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CC(O)C(O)(C)C)C)C RXN-11394 CPD-14471 CPD-12359 C[N+]4(CC(C=O)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) C[N+]4(CC(C(=O)[O-])=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) 6PFRUCTPHOS-RXN FRUCTOSE-6P FRUCTOSE-16-DIPHOSPHATE C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) C(C1(C(C(C(O1)(COP(=O)([O-])[O-])O)O)O))OP([O-])(=O)[O-] RXN-9315 CPD-9935 CPD-9936 C[N+]1(CCC4(=C3(C1CC2(C(=C(O)C(OC)=CC=2)C3=C(O)C(OC)=C4)))) C[N+]1(C)(CCC4(=C3(C1CC2(C(=C(O)C(OC)=CC=2)C3=C(O)C(OC)=C4)))) RXN-12681 CPD-6948 CPD-13666 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC3(CC4(C2(=CC(O)C5(C1(CCC(C(C1CCC(C2(CCC(CC3)4C)C)5C)(C)C)O)C))))C DEOXYADENPHOSPHOR-RXN DEOXYADENOSINE DEOXY-D-RIBOSE-1-PHOSPHATE C(O)C1(OC(CC(O)1)N3(C=NC2(=C(N)N=CN=C23))) C1(C(O)C(CO)OC1OP(=O)([O-])[O-]) 2.1.1.119-RXN 10-HYDROXYDIHYDROSANGUINARINE DIHYDROCHELIRUBINE C2(C5(=C6(OCOC(=CC(O)=C(C1(C=CC3(C=C4(OCOC(=CC(C=1N(C)2)=3)4))))5)6))) C2(C5(=C6(OCOC(=CC(OC)=C(C1(C=CC3(C=C4(OCOC(=CC(C=1N(C)2)=3)4))))5)6))) RXN-9060 CPD-9534 CPD-9536 CC(C)=CCC1(C([O-])=CC=C4(C=1O[CH]3(COC2(C=C(C(=CC=2[CH]3C4=O)OC)OC)))) CC(CO)=CCC1(C([O-])=CC=C4(C=1O[CH]3(COC2(C=C(C(=CC=2[CH]3C4=O)OC)OC)))) RXN-14084 CPD-15080 CPD-15078 C1(C=CC(=CC=1)C2(O)(OC3(C(C(=O)C2)=C(O)C=C([O-])C=3))) C1(=CC=C(C=C1)C(=O)CC(=O)C2(=C(O)C=C(O)C=C(O)2)) RXN-12441 CPD-13455 CPD-13456 COC5(C(OC)=CC4(C(C2(C=C1(OCOC1=CC=2)))=C3(C(=O)OCC3=CC=4C=5))) COC5(=CC4(C(C2(C=C1(C(OCO1)=CC=2)))=C3(C(=O)OCC3=C(O)C=4C=C(OC)5))) FMNREDUCT-RXN FMNH2 FMN CC2(=CC1(NC3(C(=O)NC(=O)NC(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)=3))) CC2(=CC1(N=C3(C(=O)[N-]C(=O)N=C(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)3))) RXN-13981 CPD-14980 CPD-14987 COC1(=CC(=CC=C(O)1)C2(OC5(C(C(=O)C=2OC3(OC(C(O)C(O)C(O)3)COC(=O)C=CC4(C=CC(O)=CC=4)))=C(O)C=C(O)C=5))) COC1(=CC(=CC=C(O)1)C2(OC6(C(C(=O)C=2OC4(OC(C(O)C(OC(=O)C=CC3(C=CC(O)=CC=3))C(O)4)COC(=O)C=CC5(C=CC(O)=CC=5)))=C(O)C=C(O)C=6))) RXN-5445 3-INDOLEGLYOXAL INDOLE-3-GLYOXYLATE C2(=C(C(=O)C=O)C1(C=CC=CC=1N2)) C2(=C(C(=O)C(=O)[O-])C1(C=CC=CC=1N2)) RXN-12168 MESACONATE SUC CC(C([O-])=O)=CC([O-])=O C(C([O-])=O)CC([O-])=O RXN-11189 CPD-12152 CPD-763 CC(=O)NC(CS[As]([O-])(=O)[O-])C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) [As](O)([O-])O RXN-17477 CPD-18886 DIVINYLCHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(=CC)C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-3221 CPD-3041 CPD-3061 C2(C=C(O)C=CC(C=CC(=O)C1(C(=CC(O)=CC=1)O))=2) C1(C=C(C=CC=1C3(OC2(=CC(=CC=C2C(C3)=O)O)))O) RXN-8324 CPD-8092 CPD-8093 CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-10784 CPD-11671 CPD-11673 C(O)CC1(=CNC2(=C1C=C(O)C=C2)) C(O)CC1(=CNC3(=C1C=C(OC2(OC(C(=O)O)C(O)C(O)C(O)2))C=C3)) RXN-12976 CPD-14015 CPD-14016 CC(C)=CCCC(=C(C)COP([O-])(OP(=O)([O-])[O-])=O)C CC1(C)(C2(CCC(C)1C(C)(O)C2)) 1.14.13.55-RXN PROTOPINE 6-HYDROXYPROTOPINE CN4(CCC2(C=C1(C(OCO1)=CC=2C(=O)CC5(C=CC3(OCOC=3C(C4)=5))))) CN4(CCC1(C(=CC2(OCOC(C=1)=2))C(CC5(C=CC3(OCOC=3C(C4O)=5)))=O)) RXN-9996 CPD-10740 CPD-10741 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OCC([N+])C([O-])=O)([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C RXN-15050 CPD-13824 CPD-13822 CCC1(C(O)(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)OC)OC)) CCC1(C(O)(C3(OC(C=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)3))COC4(C(C(C(C(C)O4)O)OC)OC)) RXN-8821 CPD-9134 CPD-9135 CC1(C([N+](=O)[O-])=CC(=C(C=1)O)O) CC1(=CC(=O)C([O-])=CC1=O) RXN-8053 CPD-7558 CPD-7557 CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C=O)C)C)) CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C=O)=C)C)) RXN-17169 CPD-18558 CPD-18540 CN3(C(=O)CNC(=O)C(NC(=O)C2(N=C1(C=CC=CC1=CC(O)=2)))CSC(=O)C(CSC)N(C)C(=O)C(CS)N(C)C(=O)CNC(=O)C(CSC(=O)C(CSC)N(C)C(=O)C3CS)NC(=O)C5(=NC4(=CC=CC=C4C=C(O)5))) CN3(C(=O)CNC(=O)C(NC(=O)C2(N=C1(C=CC=CC1=CC(O)=2)))CSC(=O)C(CSC)N(C)C(=O)C6(CSSCC3C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)C5(=NC4(=CC=CC=C4C=C(O)5)))C(=O)NCC(N6C)=O)) RXN-7585 6-HYDROXY-NICOTINATE CPD-6962 C1(=C(C=CC(=N1)O)C(=O)[O-]) C1(C=C(O)N=C(O)C=1C(=O)[O-]) RXN-12008 CPD-9466 CPD-12968 C(CP([O-])(O)=O)O C(C(O)P([O-])(=O)O)O RXN-17343 CPD-18741 CPD-18748 C2(C=CC(OC1(=CC=CC(O)=C(O)1))=CC=2) C([O-])(=O)C(O)=CC=CC(=O)OC1(=CC=CC=C1) RXN-10980 L-DEHYDRO-ASCORBATE ASCORBATE C(O)C(O)C1(C(=O)C(=O)C(=O)O1) C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) IMIDAZOLONEPROPIONASE-RXN 4-IMIDAZOLONE-5-PROPIONATE N-FORMIMINO-L-GLUTAMATE C(C1(C(=O)N=CN1))CC(=O)[O-] [CH](=[N+])NC(C([O-])=O)CCC([O-])=O RXN-7617 CPD1F-137 CPD-6975 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(C=CC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN0-5124 CPD0-935 CPD0-936 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC8(C([O-])=O)(OC(C(O)CO)C(OC6(OC(C(CO)O)C(C(OC5(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC4(C(C(C(C(CO)O4)O)O)O))C5O)OP([O-])(=O)[O-]))C6O)OP([O-])(=O)[O-]))C(OC7(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C7))C8))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC9(C([O-])=O)(OC(C(O)CO)C(OC7(OC(C(CO)O)C(C(OC6(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC5(C(C(C(C(COC4(OC(CO)C(O)C(O)C(O)4))O5)O)O)O))C6O)OP([O-])(=O)[O-]))C7O)OP([O-])(=O)[O-]))C(OC8(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C8))C9))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC 2.7.7.51-RXN APS CPD-487 C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OS(=O)([O-])=O)([O-])=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(N)([O-])=O 2.1.1.116-RXN 3-HYDROXY-N-METHYL-S-COCLAURINE S-RETICULINE C1(CC3(C=C(OC)C(O)=CC(C([N+](C)1)CC2(C=C(O)C(O)=CC=2))=3)) C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC(=C(OC)C=C3)O))C) RXN-3624 2-HYDROXYISOFLAVANONE CPD-3502 C3(C(C2(C(=O)C1(=CC=C(C=C1OC(O)2)O)))=CC=C(C=3)O) COC3(C=CC(C2(C(OC1(=C(C=CC(O)=C1)C(=O)2))O))=CC=3) GLY3KIN-RXN GLYCERATE G3P C(=O)([O-])C(O)CO C(OP(=O)([O-])[O-])C(O)C(=O)[O-] RXN-1065 910-EPOXY-18-HYDROXYSTEARATE 91018-TRIHYDROXYSTEARATE C(CCCCCCCC1(C(CCCCCCCC(=O)[O-])O1))O C(O)CCCCCCCC(O)C(O)CCCCCCCC(=O)[O-] RXN-13784 CPD-14753 CPD-11685 C(O)C5(OC(OC4(C=CC(C3(OC1(=C(C(O)=CC(O)=C1)C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)))=CC(O)=4))C(O)C(O)C(O)5) C(O)C4(OC(OC1(=CC=C(C=C(O)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))))C(O)C(O)C(O)4) RXN-12768 CPD-13775 CPD-13777 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)CC([N+])C(O)3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)CC(=O)C(O)3))) RXN66-515 CPD66-79 CPD66-64 CCC=CCC(O)C=CC=CC=CC=CC1(OC(CC=CCCC(=O)[O-])1) CCC=CCC(O)C=CC=CC=CC=CC(O)C(O)CC=CCCC(=O)[O-] RXN-15513 2-PG G3P C(=O)([O-])C(OP(=O)([O-])[O-])CO C(OP(=O)([O-])[O-])C(O)C(=O)[O-] RXN-11056 N-ACETYL-5-METHOXY-TRYPTAMINE CPD-12014 CC(=O)NCCC2(=CNC1(=C(C=C(OC)C=C1)2)) CC(=O)NCCC1(=CNC2(C1=CC(OC)=C(O)C=2)) RXN-8268 CPD-8013 CPD-8011 CC1(C(O)C(O)C(O)C(O1)OC3(C(=O)C4(C(O)=CC([O-])=CC(OC(C2(=CC=C(O)C(=C2)O))=3)=4))) CC1(C(O)C(O)C(O)C(O1)OC4(C(=O)C5(C(O)=CC(OC2(C(C(C(C(O2)CO)O)O)O))=CC(OC(C3(=CC=C(O)C(=C3)O))=4)=5))) RXN-17101 CPD-18718 CPD-11799 [CH](=O)C(O)CS(=O)(=O)[O-] C(=O)([O-])C(O)CS(=O)(=O)[O-] RXN-13557 CPD-14544 CPD-9787 COC1(C(C=C3(C(=CC=1)C2(C(=CC(OC)=C(OC)C(OC)=2)CCC3N(C=O)C)))=O) C[N+]C2(CCC3(C=C(C(=C(C(C1(C(=CC(=O)C(=CC=1)OC)2))=3)OC)OC)OC)) RXN-4501 DAIDZEIN 2-HYDROXYDAIDZEIN C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) C1(C(=CC(O)=C(C=1)C3(=COC2(C=C(C=CC=2C(=O)3)O)))O) RXN-15110 CPD-15997 CPD-15996 CC1(C=CC(C(C)CC(C)C(C(C)C(C(C(=O)OC(C(C)O)1)C)=O)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CC1(C(C=CC(O)(C)C(C(C)O)OC(C(C)C(C(C)C(C(C)C1)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)=O)=O) RXN-7628 CPD-6976 CPD-6979 C(C=CC1(=CC=C(C=C1)O))(OC(CC2(C=CC(=CC=2)O))C(=O)[O-])=O C(C=CC1(C=C(C(=CC=1)O)O))(OC(CC2(C=CC(=CC=2)O))C(=O)[O-])=O LIPIDXSYNTHESIS-RXN OH-MYRISTOYL BISOHMYR-GLUCOSAMINYL-1P CCCCCCCCCCCC(CC(NC1(C(C(C(OC1OP(=O)([O-])OP(=O)([O-])OCC2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)))CO)O)OC(CC(CCCCCCCCCCC)O)=O))=O)O CCCCCCCCCCCC(CC(NC1(C(C(C(OC1OP([O-])(=O)[O-])CO)O)OC(CC(CCCCCCCCCCC)O)=O))=O)O RXN-8026 CPD-7409 CPD1F-130 CC(=CC=CC=C(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)C)C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C RXN-8807 ACET SUC CC([O-])=O C(C([O-])=O)CC([O-])=O R203-RXN CPD-143 CPD-144 C(O[N+](=O)[O-])C(O[N+]([O-])=O)CO[N+](=O)[O-] C(O[N+](=O)[O-])C(O[N+](=O)[O-])CO RXN-9856 24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC CPD-10632 C(=O)([O-])CC1(Cl)(OC(=O)C(Cl)=C1) C([O-])(=O)C=C(Cl)C=C(Cl)C([O-])=O NMNNUCLEOSID-RXN NICOTINAMIDE_NUCLEOTIDE NIACINAMIDE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) C1(N=CC(C(=O)N)=CC=1) RXN-8497 LINOLENIC_ACID CPD-8678 CCC=CCC=CCC=CCCCCCCCC(=O)[O-] CCC=CCC=CC=CC(CCCCCCCC([O-])=O)OO ALKANE-1-MONOOXYGENASE-RXN CPD-148 OCTANOL CCCCCCCC CCCCCCCCO 3.5.99.5-RXN 2-AMINO-MUCONATE CPD-8742 C([O-])(=O)C=CC=C(N)C(=O)[O-] C([O-])(=O)CC=CC(=O)C(=O)[O-] RXN-10911 CPD-11878 DIHYDROXYPHENYLGLYCOLALDEHYDE C(O)C(O)C1(C=CC(O)=C(O)C=1) C(=O)C(O)C1(C=CC(O)=C(O)C=1) 3-OH-BENZALDEHYDE-DEHYDROG-NADP+-RXN 3-OH-BENZALDEHYDE 3-HYDROXYBENZOATE C(C1(C=CC=C(C=1)O))=O C([O-])(=O)C1(=CC(O)=CC=C1) RXN1F-151 CPD1F-126 CPD1F-129 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)C)C)C)C)C CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C RXN-5285 DIVINYLCHLOROPHYLLIDE-A DIVINYL-PROTOCHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)=C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-8905 CPD-9298 CPD-9269 C=CCSCC([N+])C([O-])=O C=CCS(=O)CC([N+])C([O-])=O RXN-7832 CPD-7144 CPD-7148 CC5(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(C=CC(O)=CC=2))3)C=C(O)C=C([O-])4))))O5) CC6(C(C(C(C(OCC5(OC(OC1(=CC3(C(=CC(=CC([O+]=C1C2(C=CC(=CC=2)O))=3)[O-])OC4(C(C(C(C(O4)CO)O)O)O))))C(C(C5O)O)O))O6)O)O)O) RXN-8930 CPD-809 CPD-578 C(=O)(N)NC(=O)N C(N)(NC([O-])=O)=O RXN-9178 CPD-9749 CPD-9743 CC(C2(C(=C(C(=C1(C(C(C(CC1=O)C)=O)=2))C=O)[O-])O))C CC(=CCCC2(CC1(C(C3(C(C(C1CC=2)=O)=C(C(=C(C=3C(C)C)O)[O-])C=O))=O)(C)))C RXN-9183 CPD-9750 CPD-9747 CC(C2(=C(C(=C(C1(=C(C(C(CC1=O)C)=O)2))C=O)[O-])OC))C CC(=CCCC2(CC1(C(C3(=C(C(C1CC=2)=O)C(=C(C(=C3C(C)C)OC)[O-])C=O))=O)(C)))C SPERMACTRAN-RXN SPERMIDINE CPD-568 C([N+])CC[N+]CCCC[N+] CC(=O)NCCC[N+]CCCC[N+] RXN-16216 CPD-3402 CPD-17458 COC1(=CC=C2(C(=C1)O[CH]3(C4(C=CC(O)=CC(OC[CH]23)=4)))) COC1(=CC=C2(C(=C1)O[CH]3(C4(O)(C=CC(=O)C=C(OC[CH]23)4)))) GLYCINE-FORMIMINOTRANSFERASE-RXN GLY N-FORMIMINO-GLYCINE C([N+])C([O-])=O C(NCC([O-])=O)=[N+] RXN-9817 CPD-10520 CPD-10529 COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C=2OC)=C(O)C(O)=C(OC)C=3))) COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C=2OC)=C(O)C(OC)=C(OC)C=3))) RXN-16971 CPD-18291 CPD-18293 CC1(C=C(C(=O)[O-])C=CC=1O) C(O)C1(C=C(C(=O)[O-])C=CC=1O) RXN-17031 CPD-18382 CPD-18383 CC1(CCC(C)(CC=1)C3(C)(CCC(O)C2(OC2)3)) CC1(CCC(C)(C(O)C=1)C3(C)(CCC(O)C2(OC2)3)) RXN-6242 CPD-7390 CPD-8634 C(C1(OC(C(C(C1O)O)O)OC2(C=C(O)C(=CC=2)C(C=CC3(C=C(C(=CC=3)O)O))=O)))O C4(OC3(C=C2(OC(=CC1(C=CC(O)=C(O)C=1))C(=O)C2=C(C=3)O)))(OC(CO)C(O)C(O)C(O)4) 2.8.2.27-RXN CPD-1822 QUERCETIN-34-BISSULFATE C1(C(=CC(=C(C=1)O)O)C3(OC2(C(=C(C=C(C=2)[O-])O)C(C(OS(=O)(=O)[O-])=3)=O))) C1(C=C(OS(=O)(=O)[O-])C(O)=CC=1C2(OC3(C=C([O-])C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3))) RXN-16083 CPD-17325 CPD-17333 CC(=CCCC(C)=CCC2(C)(C1(=C(C(=O)OC1)C(O)=C(C)C(=O)2)))CCC3(OC(C)(C)3) CC2(C(=O)C1(=C(COC(=O)1)C3(C)(C=2OC4(C)([CH](C3)C5(C)([CH](CC4)C(C)(C)C(O)CC5))))) RXN-7573 6-HYDROXY-NICOTINATE 2-5-DIHYDROXYPYRIDINE C1(=C(C=CC(=N1)O)C(=O)[O-]) C1(C(O)=CC=C(O)N=1) AMINOBUTDEHYDROG-RXN 4-AMINO-BUTYRALDEHYDE 4-AMINO-BUTYRATE C(C[N+])CC=O C(C[N+])CC([O-])=O RXN-14109 CPD-520 CPD-13509 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C(O)C1(C(O)C(O)C(O)C(O1)OC3(=C(C2(=CC=C(O)C(O)=C2))OC4(C=C(C=C(O)C(C(=O)3)=4)[O-]))) R345-RXN CPD-690 CPD-691 CC5(=C%10(C(C)(CCC([O-])=O)C(CC(=O)[O-])C9(C%11(C)(C(C)(CC(N)=O)C(CCC([O-])=O)C1(=[N+]([Co--]3([N+]2(C(=C(C)1)C(C)(CC(N)=O)C(CCC([O-])=O)C=2C=C4(C(C)(C)C(CCC([O-])=O)C(=[N+]34)5)))(CC6(C(C(O)C(O6)N7(C=NC8(=C7N=CN=C8N)))O))N9%10)%11))))) CC5(=C%10(C(C)(CCC([O-])=O)C(CC(=O)N)C9(C%11(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co--]2([N+]4(C(=CC3(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)1)[N+]2=3))C(C)(C)C(CCC(N)=O)C=45))(CC6(C(C(O)C(O6)N7(C=NC8(=C7N=CN=C8N)))O))N9%10)%11))))) RXN-9502 CPD-4588 CPD-10177 COC2(C3(C(C1(C(OC)=CC4(O[CH]5(OCC[CH](C(C=1OC(C=CC=2)=3)=4)5))))=O)) COC1(=C4(C(=C2([CH]3(CCO[CH](OC(=C1)2)3)))OC(=O)C5(C(CCC4=5)=O))) RXN66-14 CPD-8610 CPD-8609 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)(C(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))=CC4)))C RXN-15962 CPD-17197 CPD-17200 CC(C)=CCOC(C)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) CC(C)=CCC7(C=CC6(=C(C5(=C(C4(C)(C2(C)(C(O)(C13(OC(C(O)C(OC1CC2)C(OCC=C(C)C)(C)C)3))CC[CH]4C5)))N6))C(CC=C(C)C)=7)) RXN-9078 CPD-9573 CPD-9567 C3(=C(CC(NC(CCC(=O)[O-])C([O-])=O)=O)C1(C=CC=CC=1N(C2(C(O)C(O)C(O)C(CO)O2))3)) C1(=C(CC(=O)[O-])C3(C=CC=CC(N1C2(C(C(C(C(O2)CO)O)O)O))=3)) RXN-5882 CPD-5621 BETAINE CC(=O)C[N+](C)(C)C C[N+](C)(CC([O-])=O)C RXN-12591 CPD-8910 CPD-13455 COC1(C=C(C=CC=1O)CC(C(CC2(C=CC(=C(C=2)OC)O))CO)CO) COC5(C(OC)=CC4(C(C2(C=C1(OCOC1=CC=2)))=C3(C(=O)OCC3=CC=4C=5))) RXN-15548 CPD-16790 CPD-16791 C(=O)([O-])C([N+])C=CCP([O-])(=O)O C(NC(=[N+])N)CCC([N+])C(NC(C(=O)[O-])C=CCP(=O)([O-])O)=O RXN-4210 CPD-4127 CPD-4126 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-8630 ACETONE ACETOL CC(=O)C CC(=O)CO RXN-7587 4-IMIDAZOLONE-5-PROPIONATE FORMYL-ISOGLUTAMINE C(C1(C(=O)N=CN1))CC(=O)[O-] C(=O)NC(C(N)=O)CCC([O-])=O RXN-12314 CPD-7557 CPD-13248 CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C=O)=C)C)) CC2(CC[CH]1([CH]([CH](C(C([O-])=O)=C)CCC(C)1)C=2)) RXN-12664 CPD-13624 CPDMETA-13642 CC3(C)(CC4(C=C(C([O-])=O)C2(C(C1(OC1)OC(=O)C2)(C3)4))) CC2(C)(CC3(C=C(C([O-])=O)C1(C(C(=O)COC(=O)C1)(C2)3))) RXN-15134 ERGOSTEROL CPD-16017 CC(C)C(C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCCCCCCCC=CCCCCCCCC(OC4(CCC1(C)(C(=CC=C2([CH]1CCC3(C)([CH](C(C=CC(C)C(C)C)C)CC[CH]23)))C4)))=O RXN-12689 CPD-7235 3-OXO-5-BETA-CHOLANATE CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-] CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-] RXN-11523 1-3-7-TRIMETHYLXANTHINE CPD-12480 CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) CN1(C(=O)NC2(=C1C(=O)N(C)C(=O)N(C)2)) RXN-11974 CPD1F-114 CPD-12932 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C RXN-14322 CPD-15216 CPD-15192 COC1(=CC(=CC=C1N)C(=O)[O-]) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=CC(OC)=C(N)1)C(=O)[O-]) RXN-9731 CPD-10418 CPD-10419 C1(C(S(=O)(=O)[O-])=CC(=C(O)C=1)O) C(C=CC(S(=O)(=O)[O-])=CC(=O)[O-])([O-])=O HYDROXYPYRUVATE-REDUCTASE-RXN GLYCERATE OH-PYR C(=O)([O-])C(O)CO C(C(=O)C([O-])=O)O RXN-16341 CPD-17592 CPD-17593 COC1(C=C(C=CC=1O)CC3(C(CC2(=CC(O)=C(C(=C2)OC)O))C(OC3)=O)) COC1(C=C(C=CC=1O)CC3(C(CC2(=CC(OC)=C(C(=C2)OC)O))C(OC3)=O)) RXN-13489 CPD-6948 CPD-13668 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C PYRIDOXAL-4-DEHYDROGENASE-RXN PYRIDOXAL CPD-375 CC1(N=CC(=C(C=1O)C=O)CO) CC1(=C(C2(=C(C=N1)COC2=O))O) GUANIDINOBUTYRASE-RXN CPD-592 4-AMINO-BUTYRATE C([O-])(=O)CCCNC(=[N+])N C(C[N+])CC([O-])=O GENTISATE-12-DIOXYGENASE-RXN CPD-633 CPD-1070 C(=O)([O-])C1(=C(O)C=CC(O)=C1) C([O-])(=O)C=CC(CC(=O)C([O-])=O)=O RXN-11295 CPD-12298 CPD-12242 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(C[N+])=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C RXN-11222 4-AMINO-BUTYRATE CPD-12185 C(C[N+])CC([O-])=O C([N+])CCC(=O)NC(CC1(=CNC=N1))C(=O)[O-] RXN-8 PUTRESCINE 4-AMINO-BUTYRALDEHYDE C([N+])CCC[N+] C(C[N+])CC=O HCAMULTI-RXN 3-PHENYLPROPIONATE CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL C(CCC1(=CC=CC=C1))([O-])=O C(CCC1(=CC=CC(C(O)1)O))(=O)[O-] RXN-13476 CPD-14465 CPD-14459 CC(C=O)C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))[N+]C) CC(C=O)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))[N+]C) CARNRACE-RXN D-CARNITINE CARNITINE C[N+](CC(O)CC(=O)[O-])(C)C C(C(O)CC(=O)[O-])[N+](C)(C)C DAPASYN-RXN 8-AMINO-7-OXONONANOATE DIAMINONONANOATE CC(C(CCCCCC([O-])=O)=O)[N+] CC(C(CCCCCC([O-])=O)[N+])[N+] RXN-12281 ACROLEIN CPD-665 C=C[CH]=O CC[CH]=O RXN-17086 CPD-18470 CPD-18471 CC2(=C4(C3(CC1(C)([CH](C(C)(C)CC1)[CH](CC2)3))(C(C)CC4))) CC2(=C4(C3(CC1(C)([CH](C(C)(C)CC1)[CH](CC(=O)2)3))(C(C(OC)=O)CC4))) R82-RXN CPD-8999 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP CSCCC(=O)C(=O)COP([O-])(=O)[O-] CSCCC(C([O-])=COP([O-])(=O)[O-])=O 3-OXOADIPATE-ENOL-LACTONASE-RXN 3-OXOADIPATE-ENOL-LACTONE 3-KETO-ADIPATE C1(CC(=O)OC=1CC([O-])=O) C(=O)([O-])CC(=O)CCC(=O)[O-] RXN-7922 CPD-7214 CPD-7087 C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3O)O)O) C3(C(C2(OC1(C=C(C=C(C=1C(C2O)=O)O)[O-])))=CC(=C(C=3O)O)O) RXN-14688 CPD-12960 CPD-15529 CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)OC7(CCC(C(C)O7)=O))O))[N+](C)C))O)=O)O))=O)))O CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)OC7(C=CC(C(C)O7)=O))O))[N+](C)C))O)=O)O))=O)))O RXN-8730 CPD-506 INOSITOL-1-3-4-TRIPHOSPHATE C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) C1(O)(C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) RXN-16571 CPD-17860 CPD-17864 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC2(OC(C(=O)[O-])C(O)C(NC(=O)C)C(NC(=O)C)2))NC(C)=O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC3(OC(C(=O)[O-])C(OC2(OC(C([O-])=O)C(O)C(O)C(NC(C)=O)2))C(NC(=O)C)C(NC(=O)C)3))NC(C)=O))[O-])C BENZOATE-12-DIOXYGENASE-RXN BENZOATE CPD-290 C(C1(C=CC=CC=1))([O-])=O C([O-])(=O)C1(O)(C=CC=CC(O)1) RXN-11357 CPD-7524 CPD-7496 CC(=CCCC(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(CCC=C(C)C)C)C)C)C)C CC(=CCCC(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C)C)C GCVP-RXN GLY CARBON-DIOXIDE C([N+])C([O-])=O C(=O)=O RXN-8523 CPD-8697 CPD-8714 CC(C3(CCC2(C1(C(C(CCC1)(C)C)CCC=2C=3)C)))C CC(C3(CCC2(C1(C(C(CCC1)(CO)C)CCC=2C=3)C)))C HOMOSERINE-O-ACETYLTRANSFERASE-RXN HOMO-SER CPD-667 C(CO)C([N+])C([O-])=O CC(OCCC(C([O-])=O)[N+])=O RXN-1541 NARINGENIN-CMPD CPD-3161 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C1(C=C(O)C=CC=1C3(C(C2(C(=CC(O)=CC(O)=2)OC(O)3))=O)) RXN-15750 CPD-16971 CPD-16972 CC1(C(=O)N6(C(N1)C3(CC4(N2(C(=O)C5(C(N=C2C(O3)(NC(=O)4)C)=CC=CC=5))))C7(C6=CC=CC=7))) CC7(C(=O)N4(C6(N(C2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC(O)(C5(C4=CC=CC=5))6)C)7))) RXN-17348 CPD-18755 CPD-17595 COC4(C(=C(O)C=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=4)OC) COC4(C=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=C(C=4OC)OC) RXN-10670 CPD-11468 CPD-11466 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)C=CC(=O)C(OC)(C)C)C)C)C)C)C)C RXN-8476 CPD-8665 CPD-8666 CC(C=CC=C(C)C(=O)OC1(C(C(O)C(C(O1)CO)O)O))=CC=CC=C(C)C=CC=C(C)C(=O)OC2(OC(C(C(C2O)O)O)COC3(C(C(O)C(C(CO)O3)O)O)) CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1(C(C(C(C(O1)COC2(C(C(O)C(C(CO)O2)O)O))O)O)O))C=CC=C(C)C(=O)OC3(OC(C(C(C3O)O)O)COC4(C(C(O)C(C(CO)O4)O)O)) RXN-7204 CPD-6681 CPD-178 C1(O)(C(OP([O-])(=O)[O-])C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-15663 CPD-16885 CPD-16886 C(OP([O-])(=O)[O-])C(O)C(O)C(O)C([N+])CO C(O)C(O)C(O)C(O)C([N+])CO RXN1F-168 CPD-10332 CPD1F-96 C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(CO)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-16992 TAGATOSE-6-PHOSPHATE CPD-15828 C(C1(OC(C(C1O)O)(O)CO))OP([O-])([O-])=O C(O)C(=O)C(O)C(O)C(O)COP([O-])(=O)[O-] RXN6666-4 DOPAMINE 34-DIHYDROXYPHENYLACETALDEHYDE C(CC1(C=C(C(=CC=1)O)O))[N+] C1(=CC(=C(O)C=C1C[CH]=O)O) RXN-7590 CPD-6202 CPD-6201 C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(CO)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN66-167 CPD-2742 CPD-3184 C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) C[N+]2(=CC([CH]1(CCC(=O)N(C)1))=CC=C2) RXN-12154 CPD-13100 CPD-13056 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(=NC=N2)N)C(=C3)C#N))) C(O)C1(C(O)C(O)C(O1)N3(C2(=C(C(=NC=N2)N)C(=C3)C#N))) RXN-17534 CPD-18933 CPD0-920 CC([C-]1(OC(N)=[N+]C(=O)1))C3(=CNC2(=C(C=CC=C2)3)) CC([C-]1(OC(NC)=[N+]C(=O)1))C3(=CNC2(=C(C=CC=C2)3)) RXN-115 CPD1F-139 CPD-204 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-13106 1-3-7-TRIMETHYLXANTHINE 1-7-DIMETHYLXANTHINE CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) CN2(C=NC1(=C(C(N(C(N1)=O)C)=O)2)) RXN-17048 CPD-18420 CPD-18421 CC2(C(=O)C(O)C1(COC(=O)C)(C4(CC(O)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(CO)(C4(CC(O)C(OC1C=2)C3(OC3)4)(C))) RXN-3592 CPD-3422 CPD-3421 C3(OC4(=CC(OC1(C(O)C(C(O)C(COC(CC([O-])=O)=O)O1)O))=CC(O)=C(C(=O)C(C2(=CC=C(C=C2)O))=3)4)) C(O)C4(C(O)C(O)C(O)C(OC3(=CC2(OC=C(C1(C=CC(O)=CC=1))C(=O)C=2C(O)=C3)))O4) RXN-15485 CPD-16727 CPD-16726 C(O)C=C1(C(CO)=CC(=O)O1) C1(OC(O)C2(=CC(=O)OC(=C1)2)) R313-RXN NIACINAMIDE 3-CYANOPYRIDINE C1(N=CC(C(=O)N)=CC=1) C(C1(=CN=CC=C1))#N RXN0-363 XANTHOSINE XANTHINE C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(=O)NC=23))) C12(NC(=O)NC(C=1N=CN2)=O) RXN-15077 CPD-15965 CPD-12608 C(CC(=O)C(=O)[O-])P([O-])(O)=O C(P([O-])(O)=O)CC([N+])C([O-])=O MERCURY-II-REDUCTASE-RXN HG0 HG+2 [Hg] [Hg++] ACETOOHBUTREDUCTOISOM-RXN 1-KETO-2-METHYLVALERATE 2-ACETO-2-HYDROXY-BUTYRATE CCC(O)(C)C(C([O-])=O)O CCC(O)(C(=O)[O-])C(C)=O CINNAMATE-GLUCOSYLTRANSFERASE-RXN CPD-674 TRANS-CINNAMOYL-BETA-D-GLUCOSE C(=O)([O-])C=CC1(=CC=CC=C1) C2(C=CC(C=CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))=CC=2) HYOSCYAMINE-6-DIOXYGENASE-RXN L-HYOSCYAMINE CPD-2202 C[N+]1(C2(CC(CC1CC2)OC(=O)C(CO)C3(=CC=CC=C3))) C[N+]1(C2(C(O)CC1CC(C2)OC(=O)C(CO)C3(C=CC=CC=3))) RXN-4229 CPD-3946 CPD-3945 CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) IGPSYN-RXN CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P INDOLE-3-GLYCEROL-P C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CNC1(C=CC=CC(C(=O)[O-])=1) C2(=C(C1(C=CC=CC=1N2))C(C(COP([O-])(=O)[O-])O)O) RXN-17380 CPD-18789 CPD-9669 C(C1(C(C(C(C(C=1)[N+]C2(C(C(C(C(C2)COP([O-])(=O)[O-])O)O)O))O)O)O))O C(C1(C(C(C(C(C=1)[N+]C2(C(C(C(C(C2)CO)O)O)O))O)O)O))O RXN-15936 CPD-17169 CPD-17168 CC(C)CC([N+])C(=O)NC(CCNC(=[N+])N)CC(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)) CC(C)CC([N+])C(=O)NC(CCN(C)C(=[N+])N)CC(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)) RXNQT-4301 CPDQT-400 THZ-P CC4(=C(CCOP([O-])(=O)OP(OCC3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))([O-])=O)SC(C([O-])=O)=N4) CC1(N=CSC(CCOP([O-])(=O)[O-])=1) NICOTINATE-GLUCOSYLTRANSFERASE-RXN NIACINE CPD-446 C1(=CC=C(C([O-])=O)C=N1) C([O-])(=O)C1(=C[N+](=CC=C1)C2(OC(C(C(C2O)O)O)CO)) RXN-11542 CPD-12476 CPD-12502 C1(=CC=C(N)C(=C1)C2(C=CC=C(O)C(O)=2)) C(=O)([O-])C(O)=CC=CC(=O)C1(=C(N)C=CC=C1) RXN-3584 DAIDZEIN CPD-3424 C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) C(C1(OC(C(O)C(O)C1O)OC2(C=CC3(=C(C=2)OC=C(C3=O)C4(C=CC(=CC=4)O)))))O RXN-10446 CPD-110 CPD-633 C(C1(=CC=CC=C1O))([O-])=O C(=O)([O-])C1(=C(O)C=CC(O)=C1) RXN-13755 CPD-472 CPD-14793 CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C([N+])C(O)C(O)2))O3)) CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(NC(C)=O)C(O)C(O)2))O3)) RXN-17033 CPD-18384 CPD-18385 CC1(CCC(C)(C(O)C=1)C3(C)(CC(O)C(O)C2(OC2)3)) CC1(CCC(O)(C)C=C1)C3(C)(CC(O)C(O)C2(OC2)3) RXN-15581 D-SERINE 2-AMINOACRYLATE C(O)C([N+])C([O-])=O C=C(N)C(=O)[O-] RXN-16954 CPD-18277 CPD-18279 CC1(=CC(=CC(CO)=C1)O) CC1(=CC(=CC(C=O)=C1)O) RXN-13905 CPD-14910 CPD-14912 COC3(=C(OC)C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)[O-])) CC4(C(O)C(O)C(O)C(OC3(C(=O)C1(C(=CC(OC)=C(OC)C(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))O4) RXN-7634 CPD1F-134 CPD-6984 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-13596 CPD-14562 CPD-14560 CC(=O)NC1(C(C(C(C(=O)[O-])OC1OP([O-])(=O)OP([O-])(OCC3(OC(N2(C(NC(=O)C=C2)=O))C(O)C3O))=O)O)[N+]) CC(=O)NC1(C(C(C(C(=O)[O-])OC1OP([O-])(=O)OP([O-])(OCC3(OC(N2(C(NC(=O)C=C2)=O))C(O)C3O))=O)O)=O) RXN-15427 ALL-TRANS-PENTAPRENYL-DIPHOSPHATE CPD-16664 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-] CC(C)=CCCC(C)[CH]1(CCC3(C)([CH]1CC=C(C)[CH]2(CCC(O)(C)[CH]2C3))) RXN-16863 CPD-18186 CPD-18188 CC(=O)CC1(C(=O)C2(C(O)=C(OC)C=C(OC)C(C(=O)C=1CO)=2)) CC(O)C1(=C3(C(=CO1)C(=O)C2(=C(C(O)=C(OC)C=C(OC)2)C(=O)3))) RXN-16362 CPD-17597 CPD-17598 COC4(C(=CC=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=4)O) C5(C(CC2(=CC1(=C(OCO1)C=C2)))C(CC4(=CC=C3(C(OCO3)=C4)))C(O5)=O) RXN-7461 DIHYDROXYPIRIDIN-CPD AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE C1(=CC(O)=C(O)C=N1) C1(N(C=C(C(C=1)=O)[O-])CC([N+])C(=O)[O-]) RXN66-184 CPD-3481 CPD-3486 CC([N+]C(C)(C)C)C(=O)C1(C=CC=C(Cl)C=1) C1(C=C(Cl)C=C(C=1)C(=O)[O-]) 1.5.1.9-RXN SACCHAROPINE ALLYSINE C(CC[N+]C(CCC([O-])=O)C([O-])=O)CC([N+])C([O-])=O [CH](=O)CCCC([N+])C(=O)[O-] RXN-12612 CPD-13577 CPD-13578 CC1(=NC(=C(CNC=O)C=N1)N) CC1(=NC(=C(C[N+])C=N1)N) RXN-14168 CPD-15147 CPD-8186 C(=O)([O-])C=CC1(C(O)=CC(O)=CC=1) C2(C1(=C(OC(=O)C=C1)C=C(O)C=2)) RXN-16361 CPD-17597 CPD-17599 COC4(C(=CC=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=4)O) COC4(=CC=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=C4OC) RXN-15467 CPD-7093 CPD-16614 C=CC2(CC[CH]3(C1(CCC(C([CH]1CC(C(=C2)3)=O)(C)C)O)C))C C=CC2(CC[CH]3(C1(CCC(C(C)(C)[CH]1CC(=O)C(=C2)3)=O)C))C RXN-11079 CPD-12039 CPD-12040 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OC1(OC(COP(=O)([O-])[O-])C(O)C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OC1(OC(CO)C(O)C(O)1) RXN-11679 PHTHALATE CIS-34-DIHYDROXYCYCLOHEXA-162-DIENE- C(C1(C=CC=CC(C([O-])=O)=1))([O-])=O C(=O)([O-])C1(=C(C(=O)[O-])C(O)C(O)C=C1) 2.6.1.49-RXN L-DIHYDROXY-PHENYLALANINE 34-DIHYDROXYPHENYLPYRUVATE C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C(C(CC1(C=CC(O)=C(O)C=1))=O)(=O)[O-] RXN-12231 GLUCOSAMINE-1P CPD-13160 C(O)C1(OC(OP(=O)([O-])[O-])C([N+])C(O)C(O)1) C(OP(=O)([O-])OP(=O)([O-])OC1(OC(CO)C(O)C(O)C([N+])1))C2(OC(C(O)C(O)2)N4(C=NC3(C(=O)NC(N)=NC=34))) RXN-12926 CPD-13805 CPD-13804 CCC1(C(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(OC)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) CCC1(C(O)(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(OC)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) RXN-8715 TYRAMINE CPD-8943 C1(C=C(O)C=CC(CC[N+])=1) C(NC(C=CC1(C=CC(=CC=1)O))=O)CC2(C=CC(O)=CC=2) RXN-14401 CPD-4822 CPD-15254 C([N+])C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C([N+])C(O)3))[N+])) C([N+])C1(C(O)C(O)C(=O)C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C([N+])C(O)3))[N+])) RXN-9869 2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE CPD-10640 C([O-])(=O)CC1(Cl)(OC(=O)C=C1) C=C1(C=CC(=O)O1) RXN-17685 CPD-19103 CPD-19104 C([O-])(=O)C1(C2(N=C3(CC=CC([CH](NC(C=CC=1)=2)3)C(=O)[O-]))) C(C1(=CC=CC2([CH]1NC3(C=CC=C(C([O-])=O)C(N=2)=3))))(=O)[O-] RXN-10843 CPD-11751 CPD-11753 C2(NC1(C(Cl)=CC=CC=1C(CC([N+])C(=O)[O-])=2)) C2(NC1(C(Cl)=CC=CC=1C(CC(=N)C(=O)[O-])=2)) RXN-11624 CPD-12588 CPD-10162 CCCCCC(=O)C1(=C(O)C2(=C(C=C([O-])1)CC3(=C(C(=O)2)C(O)=CC([O-])=C3))) CCCCCC(=O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) RXN-9450 CPD-10082 CPD-10083 CC(=O)NC(CC1(C=CC(O)=CC=1))C(=O)NC2(C(O)C(OC(CO)2)N3(C4(=C(N=C3)C(N)=NC=N4))) CC(=O)NC(CC1(C=CC(O)=CC=1))C(=O)NC2(C(O)C(OC(CO)2)N3(C4(=C(N=C3)C(NC)=NC=N4))) RXN-9485 CPD-10166 CPD-10167 CC(=O)CCCC(O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) CC12(CCCC(O1)C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5)))) RXNQT-4165 CPDQT-36 CPDQT-27 C(C(CCCSC)C(O)C(=O)[O-])(=O)[O-] CSCCCCC(=O)C([O-])=O OXALOACETASE-RXN OXALACETIC_ACID OXALATE C(C([O-])=O)C(=O)C([O-])=O C([O-])(C(=O)[O-])=O RXN3O-75 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=C(C(O)=C1C)O)O))C)C)C)C)C)C RXN-6267 DIHYDROCLAVAMINATE CLAVAMINATE C([N+])CC2(O[CH]1(N(C(=O)C1)C(C([O-])=O)2)) [CH]12(N(C(=O)C1)C(C([O-])=O)C(=CC[N+])O2) 5-AMINOPENTANAMIDASE-RXN 5-AMINOPENTANAMIDE 5-AMINOPENTANOATE C(=O)(CCCC[N+])N C(CC[N+])CC(=O)[O-] RXN-13495 CPD-13669 CPD-14486 CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC(O)3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C CC4(C)(C3(CCC2(C)(C1(C)(CCC5([CH](C1=CCC2C(C)3CCC(O)4)CC(C(O)=O)(C)CC5)C)))) RXN-12137 LINOLENIC_ACID CPD-13089 CCC=CCC=CCC=CCCCCCCCC(=O)[O-] CCC=CCC=CCC1(OC1CCCCCCCC(=O)[O-]) RXN-7834 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7149 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(OC(CC(=O)[O-])=O)C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(C=CC(=CC=3)O))=4)O)[O-]))) RXN-9099 CPD0-954 HYDROXYNAPHTHOQUINONE C1(C=C2(C(C=CC(C(=CC=1)2)=O)=O)) C2(=CC(=C1(C(=O)C=CC(C1=C2)=O))O) RXN-11256 CPD-12201 CPD-12209 C4(C=CC(C3(C=CC2(C=CC=C1(C=C([O-])C(=O)C(C1=2)=3))))=CC=4) COC1(C(=O)C2(C4(C(C=1)=CC=CC(C=CC=2C3(C=CC=CC=3))=4))) SUCCARGDIHYDRO-RXN CPD-421 N2-SUCCINYLORNITHINE C(CCC(NC(=O)CCC([O-])=O)C(=O)[O-])NC(=[N+])N C(CCC(C([O-])=O)NC(=O)CCC([O-])=O)[N+] RXN-8922 CPD-9319 CPD-9320 CC(=CCCC(=CCC1(C(=CC=C(C=1)O)O))C)C CC(=CCCC(=CCC1(C(=CC=C(C=1)O)O))CO)C RXN-17150 CPD-18539 CPD-18532 [CH](=O)NC1(C=CC=CC=1C(=O)C(O)C([N+])C(=O)[O-]) C([O-])(=O)C([N+])C(O)C(=O)C1(=C(N)C=CC=C1) RXN-11396 CPD0-1905 CPD-12365 C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C(=O)NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C(=O)NC2(C(=O)NC(N)=NC=23))) RXN-8326 CPD-8091 CPD-8092 CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O R202-RXN CPD-145 CPD-147 C(O[N+](=O)[O-])C(O)CO[N+](=O)[O-] C(O[N+](=O)[O-])C(O)CO RXN-9990 CPD0-1123 CMP-N-ACETYL-NEURAMINATE CC(=O)NC1(C(CC(C([O-])=O)(O)O[CH]1C(O)C(O)CO)O) CC(=O)NC3(C(CC(C(=O)[O-])(OP(=O)([O-])OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))O[CH]3C(O)C(O)CO)O) RXN-11730 CPD-12695 CPD-12696 C(=O)([O-])C1(=CC([N+](=O)[O-])=CC=C(N)1) C(C1(C=C([N+](=O)[O-])C=CC=1O))([O-])=O RXN-16690 CPD-17947 CPD-17988 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC4(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C([O-])=O)C(NC(C([O-])=O)CCCC(C(NC(C)C([O-])=O)=O)NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O[R2])C(O)C(NC(=O)C)1))C(CO)OC(O[R3])C(NC(=O)C)2))=O)C(OC3(OC(CO)C(O[R1])C(O)C(NC(=O)C)3))C(CO)O4))([O-])=O)C)C)C)C)C)C)C CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC(NC(=O)C(CCCC([N+])C([O-])=O)NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O[R1])C(O)C(NC(=O)C)1))C3(COC(C(NC(=O)C)2)O3)))C([O-])=O)C(NC(C)C([O-])=O)=O)NC(=O)C(C)OC5(C(OC4(OC(CO)C(O[R2])C(O)C(NC(=O)C)4))C(CO)OC(O[R3])C(NC(=O)C)5) MHPHYDROXY-RXN 3-HYDROXYPHENYL-PROPIONATE 2-3-DIHYDROXYPHENYL-PROPIONATE C(CCC1(C=C(O)C=CC=1))(=O)[O-] C(CCC1(C(=C(C=CC=1)O)O))([O-])=O RXN-4306 CPD-4203 CPD-4204 CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP(OP(=O)([O-])[O-])([O-])=O)O)O))C=NC=23)))C CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP(OP(=O)([O-])[O-])([O-])=O)O)O))C=NC=23)))CO RXN-16590 CPD-17887 CPD-17888 CC(=O)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)N(O)C23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) CC(O)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)N(O)C23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) 2.1.1.64-RXN CPD-7158 CPD-9957 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(O)=C(OC)C(OC)=C(O)C(C)=1) CHOLINE-KINASE-RXN CHOLINE PHOSPHORYL-CHOLINE C(CO)[N+](C)(C)C C[N+](CCOP([O-])([O-])=O)(C)C RXN0-5126 CPD0-937 CPD0-938 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC%10(C([O-])=O)(OC(C(O)CO)C(OC8(OC(C(CO)O)C(C(OC7(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC5(C(C(C(C(COC4(OC(CO)C(O)C(O)C(O)4))O5)O)OC6(C(C(C(C(CO)O6)O)O)O))O))C7O)OP([O-])(=O)[O-]))C8O)OP([O-])(=O)[O-]))C(OC9(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C9))C%10))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC%11(C([O-])=O)(OC(C(O)CO)C(OC9(OC(C(CO)O)C(C(OC8(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC5(C(C(C(C(COC4(OC(CO)C(O)C(O)C(O)4))O5)O)OC6(C(C(C(C(CO)O6)O)O)OC7(C(O)C(C(C(CO)O7)O)O)))O))C8O)OP([O-])(=O)[O-]))C9O)OP([O-])(=O)[O-]))C(OC%10(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C%10))C%11))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC RXN-12020 CPD-19104 CPD-12988 C(C1(=CC=CC2([CH]1NC3(C=CC=C(C([O-])=O)C(N=2)=3))))(=O)[O-] C([O-])(=O)C1(C2(NC3(C=CC=C(C(NC(C=CC=1)=2)=3)C(=O)[O-]))) RXN-7750 CPD-431 CPD-3161 C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) C1(C=C(O)C=CC=1C3(C(C2(C(=CC(O)=CC(O)=2)OC(O)3))=O)) RXN-13960 CPD-591 CPD-14998 C3(C(C1(C(=CC2(=C([O-])C=C(O)C=C([O+]=1)2))[O-]))=CC(O)=C(C=3)O) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C(O)C=4))) RXN-14297 CPD-15194 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=CC(OC)=C(N)1)O) CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C RXN-8531 CPD-8721 CPD-8722 CC(C)C1(=CC=C2(C(=C1)CC[CH]3(C(C)(C)CCCC(C)23))) CC(C3(=CC=C2(C1(C(C(CCC1)(CO)C)CCC2=C3)C)))C RXN-15056 CPD-15936 CPD-14353 CC(=O)C1(C(CC(=O)CC([O-])=O)=CC2(C(C(O)=1)=C(C3(=C(O)C=C(C=C(C=2)3)O))O)) CC1(=C(C(=O)[O-])C(=CC2(=CC3(C(C(O)=C12)=C(C4(=C(O)C=C(C=C(C=3)4)O))O)))O) RXN-13147 CPD-14137 CPD-4822 C([N+])C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C([N+])C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C([N+])C(O)3))[N+])) RXN-11009 CPD-11965 CPD-11967 C(N)CCCN(O)C(=O)CCC(=O)NCCCCN(O)C(CCC(O)=O)=O C1(CCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(=O)N1) RXN-10928 CPD-11889 CPD-11887 CC45(N8(C1(C=CC=CC=1C3(=C(C6(=C(C2(C(=O)NCC=23))C7(=C(N(C(O4)CC(O)(C(O)=O)5)6)C=CC=C7)))8)))) CC45(N8(C1(C=CC=CC=1C3(=C(C6(=C(C2(C(=O)NCC=23))C7(=C(N(C(O4)CC(O)(C(OC)=O)5)6)C=CC=C7)))8)))) RXN-8440 CPD-8256 CPD-8258 C(C3(C(O)C(O)C(O)C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C1O))O2))O3))O C(C4(C(O)C(O)C(O)C(OCC3(C(O)C(O)C(O)C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C1O))O2))O3))O4))O RXN-8495 LINOLEIC_ACID CPD-8677 CCCCCC=CCC=CCCCCCCCC([O-])=O CCCCCC=CC=CC(CCCCCCCC([O-])=O)OO RXN-15444 CPD-4751 CPD-16689 C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)CCC3))) C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)C(O)CC3))) RXN-8233 CPD-7139 CPD-7960 C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(C=C(O)C(O)=C(O)C=3))=[O+]C=4C=C([O-])C=5))) C(O)C6(C(O)C(O)C(O)C(OC2(C(C1(C=C(O)C(O)=C(O)C=1))=[O+]C5(=C(C=2)C(OC4(C(O)C(O)C(O)C(COC(=O)C=CC3(C=CC(O)=C(O)C=3))O4))=CC([O-])=C5)))O6) RXN-8809 ISOPENICILLIN-N CPD-9122 CC1(C)(S[CH]2(C(C(=O)N(C(C(=O)[O-])1)2)NC(=O)CCCC([N+])C(=O)[O-])) CCCCCCCC(NC1(C(N2(C(C(=O)[O-])C(C)(C)S[CH]12))=O))=O 5.5.1.2-RXN CPD-7737 CPD-245 C(CC1(OC(C=C1)=O)C([O-])=O)([O-])=O C(C=CC(C(=O)[O-])=CC(=O)[O-])([O-])=O RXN-7810 CPD-7109 CPD-7105 CC(=CCC1(=C(C=C(C(=C1O)C(CC(C)C)=O)O)[O-]))C CC(=CCC1(=C(C(=C(C(=C1[O-])CC=C(C)C)O)C(CC(C)C)=O)O))C RXN-11465 PHLORETIN CPD-12447 C1(C=C(C=CC=1CCC(C2(C(=CC(O)=CC(O)=2)O))=O)O) C(O)C3(C(O)C(O)C(O)C(OC2(C(C(CCC1(C=CC(O)=CC=1))=O)=C(O)C=C([O-])C=2))O3) RXN-8024 CPD-7408 CPD1F-98 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C RXN-11430 CPD-12390 CPD-12391 CSCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO CSCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO RXN-17029 TRICHODIENE-CPD CPD-18381 CC1(CCC(C)(CC=1)C2(C)(CCCC(=C)2)) CC1(CCC(C)(CC=1)C2(C)(CCC(O)C(=C)2)) RXN-10913 CPD-11877 CPD-11876 C[N+]CC(O)C1(C=CC(O)=C(OC)C=1) COC1(=C(O)C=CC(C(O)C=O)=C1) RXN-16948 CPD-18273 2-METHYLMALEATE CC(C(CC(=O)C([O-])=O)=O)=CC([O-])=O CC(=CC(=O)[O-])C(=O)[O-] RXN-13129 CPD-10598 4-HYDROXYPHENYLACETATE CC(=O)C1(C=CC(O)=CC=1) C1(C=C(O)C=CC=1CC(=O)[O-]) RXN-9176 CPD-9525 CPD-9749 CC(C2(=C(C(=C(C1(=C(C=C(C=C1O)C)2))C=O)O)O))C CC(C2(C(=C(C(=C1(C(C(C(CC1=O)C)=O)=2))C=O)[O-])O))C RXN-9181 CPD-9529 CPD-9750 CC(C2(=C(C(=C(C1(=C(C=C(C=C1O)C)2))C=O)O)OC))C CC(C2(=C(C(=C(C1(=C(C(C(CC1=O)C)=O)2))C=O)[O-])OC))C RXN-11032 CPD-255 DIACETYL CC(O)C(=O)C CC(C(C)=O)=O RXN-16746 KDO CPD-18064 C(O)C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) C(=O)C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) RXN-13851 CPD-14863 CPD-14864 COC4(C(O)=C3(C(=O)C(=C(C2(C(O)=C(OC1(C(C(C(O)C(O1)CO)O)O))C(OC)=CC=2))OC3=CC(OC)=4)OC)) COC2(C(=CC=C(OC)C(OC1(C(C(C(O)C(O1)CO)O)O))=2)C3(OC4(C(C(=O)C=3OC)=C(O)C(OC)=C(OC)C=4))) AICARTRANSFORM-RXN AICAR PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N2(C=NC(C(=O)N)=C(N)2)) C(OP([O-])(=O)[O-])C2(C(O)C(O)C(N1(C=NC(C(=O)N)=C(NC=O)1))O2) RXN-8889 4-HYDROXY-BUTYRATE ACET C(CCC([O-])=O)O CC([O-])=O RXN-15786 CPD-17012 CPD-17013 C1(NC(=CC=1)C2(NC(C=O)=C(O)C=2)) COC2(=C(C=O)NC(C1(NC=CC=1))=C2) RXN-14919 CPD-15839 CPD-15837 CC(=CCCC(=CCCC(=CCCC1(C)(OC2(C(CC1)=CC(=CC=2C)O)))C)C)C CC(=CCCC(=CCCC(=CCCC1(C)(OC2(C(CC1)=C(C(=CC=2C)O)C)))C)C)C RXN-13602 CPD-14594 LINAMARIN CC(OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))(C#N)C CC(C)(C#N)OC1(OC(CO)C(O)C(O)C(O)1) RXN-16085 CPD-17334 CPD-17335 CC2(C(=O)C1(=C(COC(=O)1)C3(C)(C=2OC4(C)([CH](C3)C5(C)([CH](CC4)C(C)(C)C(=O)CC5))))) CC2(C(=O)C1(=C(COC(=O)1)C3(C)(C=2OC4(C)([CH](C3)C5(C)([CH](CC4)C(C)(C)C(=O)C=C5))))) RXN-16973 CPD-18292 CPD-18294 C(=O)C1(C=C(C(=O)[O-])C=CC=1O) C(=O)([O-])C1(C=CC(=C(C(=O)[O-])C=1)O) RXN-8781 CPD-9055 ASCORBATE C(O)C(O)C1(C(O)C(=O)C(O)O1) C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) TRANS-RXN-220 CPD-13949 CPD-13949 CC5(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(OC4(OC(C)CC(C(OC3(OC(CO)C(O)C(O)C(O)3))4)[N+](C)C))5) CC5(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(OC4(OC(C)CC(C(OC3(OC(CO)C(O)C(O)C(O)3))4)[N+](C)C))5) RXN-15960 CPD-17199 CPD-17204 CC(C)=CCC7(C=CC6(=C(C5(=C(C4(C)(C2(C)(C(O)(C13(OC(C(O)C(OC1CC2)C(O)(C)C)3))CC[CH]4C5)))N6))C(CC=C(C)C)=7)) CC(O)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC8(=C6C9(CC7(C(C(C)(C)OC(C)(C)7)C(=O)C(C=C8)=9)))))))) SCOPOLETIN-GLUCOSYLTRANSFERASE-RXN SCOPOLETIN SCOPOLIN COC2(C=C1(C(OC(=O)C=C1)=CC=2O)) COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O))) RXN-14999 NAPHTHALENE CPD-15898 C1(C=C2(C(=CC=1)C=CC=C2)) C2(C=C1(C=CC(=CC1=CC=2)C([O-])=O)) RXN-16828 CPD-18148 CPD-18152 CC1(=C([CH]=O)C(O)=CC(=O)C(O)=C1) C1(OC(O)C2(=C(O)C=C(O)C(=O)C=C12)) 3-HYDROXYPROPIONATE-DEHYDROGENASE-RXN 3-HYDROXY-PROPIONATE MALONATE-S-ALD C(CO)C([O-])=O [CH](=O)CC([O-])=O RXN-14320 VANILLATE 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE COC1(=CC(=CC=C(O)1)C(=O)[O-]) CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C RXN-14446 CPD1F-766 CPD-15005 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=CC=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-11649 CPD-12613 CPD-12612 CC(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C)C)C)C)C RXN0-1461 COPROPORPHYRINOGEN_III PROTOPORPHYRINOGEN CC1(=C2(CC5(=C(C)C(CCC([O-])=O)=C(CC4(=C(CCC([O-])=O)C(C)=C(CC3(=C(CCC(=O)[O-])C(C)=C(CC(=C(CCC([O-])=O)1)N2)N3))N4))N5))) C=CC1(=C5(NC(=C1C)CC2(=C(C(=C(N2)CC3(NC(=C(C=3CCC([O-])=O)C)CC4(=C(C(=C(N4)C5)C)C=C)))CCC(=O)[O-])C))) RXN-11976 CPD-12932 CPD-7953 CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C)C)C)C RXN-16110 CPD-17360 CPD-17362 C=CC(C)(C)C3(=C(C2(=CC=C1(C(C=CC(C)(C)O1)=C2N3)))C[CH]4(C(N5(CCC[CH](C(N4)=O)5))=O)) C=CC(C)(C)C1(C(=O)NC3(C1=CC=C2(C(C=CC(C)(C)O2)=3)))(C[CH]4(NC([CH]5(CCCN(C4=O)5))=O)) RXN-16145 CPD-17390 CPD-17391 C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)=C1)2)=CC3(=CNC=N3))N(O)C4(C=CC=CC=45)) C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)=C1)2)=CC3(=CNC=N3))N(OC)C4(C=CC=CC=45)) RXN-10016 DIHYDROXYPENTANEDIONE CPD-10775 CC(C(C(CO)O)=O)=O CC1(O)(OCC(O)C(=O)1) RXN-16534 CPD-17791 CPD-17788 CC2(C(C(=O)C1(C(O)=CC(O)=CC(O)=1))=C(O)C=C(O)C=2) CC2(=C(C(=O)C1(C(O)=CC(OC)=CC(O)=1))C(=CC(O)=C2)O) RXN-14001 CPD-14849 CPD-14850 C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(O)C(O)C(CO)OC2OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O))) C(O)C3(OC(C(OC2(OC(CO)C(O)C(O)C(OC1(C(C(C(O)C(O1)CO)O)O))2))C(O)C(O)3)OC4(C(C6(=C(OC=4C5(=CC(O)=C(O)C=C5))C=C(O)C=C(O)6))=O)) RXN-13984 CPD1F-437 CPD-14989 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(OC4(C(O)C(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))OC(C(O)4)CO))(=O)C=CC5(C=CC(O)=CC=5) RXN-9762 DMSO CPD-10437 CS(=O)C CS(=O)(=O)C RXN-8472 CPD-8663 CPD-8664 CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)C=CC=C(C)C(=O)OC1(OC(C(C(C1O)O)O)CO) CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)C=CC=C(C)C(=O)OC1(OC(C(C(C1O)O)O)COC2(C(C(O)C(C(CO)O2)O)O)) RXN-16846 CPD-18156 CPD-18170 C1(OC(C(C(O)C1OC5(C(O)C(O)C(CO)OC(C2(=C([O-])C=C3(OC(=CC(=O)C(=C(O)2)3)C4(=CC=C(O)C=C4))))5))O)O) C1(OC(C(C(O)C1OC6(C(O)C(O)C(CO)OC(C3(=C(OC2(C(C(C(O)C(O2)CO)O)O))C=C4(OC(=CC(=O)C(=C(O)3)4)C5(=CC=C(O)C=C5))))6))O)O) RXN-11297 CPD-12243 CPD-12297 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(C[N+])=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C RXN-11279 CPD-461 CPD-8735 CC(=CCCC(=CCOP([O-])(OP([O-])([O-])=O)=O)C)C CC(C1(=CC=C(CC1)C))C RXN-9733 CPD-10420 CPD-294 C([O-])(=O)CC1(S(=O)(=O)[O-])(C=CC(=O)O1) C(=CC(=O)[O-])C(=O)CC([O-])=O BADH-RXN BETAINE_ALDEHYDE BETAINE C[N+](C)(C[CH]=O)C C[N+](C)(CC([O-])=O)C RXN-10837 CPD-10011 CPD-11746 C([O-])(=O)C([N+])CC[PH](=O)[O-] CC(=O)NC(C([O-])=O)CC[PH](=O)[O-] RXN-13274 CPD-14254 CPD-14256 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC1(OC(C)C(NC(=O)C)C(O)C(NC(=O)C)1))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC2(OC(C)C(NC(=O)C)C(OC1(C(NC(C)=O)C(O)C(O)C(CO)O1))C(NC(=O)C)2))([O-])=O)C)C)C)C)C)C)C DETHIOBIOTIN-SYN-RXN DIAMINONONANOATE DETHIOBIOTIN CC(C(CCCCCC([O-])=O)[N+])[N+] CC1(NC(=O)NC1CCCCCC(=O)[O-]) RXN-2208 3-METHYLTHIOPROPYLHYDROXAMIC-ACID 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE CSCCCC(=NO)S CSCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) RXN-16573 CPD-17862 CPD-17858 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC3(OC(C(=O)[O-])C(OC2(OC(C(NC(C(O)C)C(=O)[O-])=O)C(O)C(O)C(NC(C)=O)2))C(NC(=O)C)C(NC(=O)C)3))NC(C)=O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])[O-])C RXN-10749 16-HYDROXYPALMITATE CPD-11591 C(CCCCCCCCCCCCCCC([O-])=O)O COC1(C(O)=CC=C(C=1)C=CC(=O)OCCCCCCCCCCCCCCCC(=O)[O-]) DHLBXANAU-RXN CHLOROACETIC-ACID GLYCOLLATE C(C([O-])=O)Cl C(C(=O)[O-])O RXN-13474 CPD-8097 CPD-14453 C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) C2(OC1(C=C(C(O)=CC=1C=C2)OC))(=O) RXN-9373 CPD-9981 7-DEOXYLOGANIN CC1(CC[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C([O-])=O)3)) CC1(CC[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C(OC)=O)3)) RXN-14631 P-HYDROXY-PHENYLPYRUVATE CPD-15467 C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) CC(C)=CCC1(C(O)=CC=C(C=1)CC(C(=O)[O-])=O) AMINOPROPDEHYDROG-RXN 1-AMINO-PROPAN-2-OL AMINO-ACETONE CC(O)C[N+] CC(C[N+])=O RXN-8736 CPD-8960 CPD-8961 COC1(C=C(C=C(OC)C=1OC)C2([CH]5(C(=O)OC[CH](CC3(C(O)=C4(OCOC(=CC2=3)4)))5))) COC1(=CC(=CC(OC)=C(OC)1)C2([CH]5(C(=O)OC[CH](CC4(=C2C=C3(C(OCO3)=C(OC)4)))5))) RXN-7692 2K-4CH3-PENTANOATE CPD-7031 CC(C)CC(C([O-])=O)=O CC(C)C[CH]=O CREATININE-DEAMINASE-RXN CREATININE N-METHYLHYDANTOIN CN1(CC(=O)NC(=N)1) C1(C(=O)NC(=O)N(C)1) RXN-9305 CPD-9910 CPD-9911 CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C ARACHIDONATE-5-LIPOXYGENASE-RXN ARACHIDONIC_ACID 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6 CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-] CCCCCC=CCC=CCC=CC=CC(OO)CCCC([O-])=O RXN-15638 CPD-16867 CPD-16868 CC(=O)OC1(C=CC(S(=O)(=O)[O-])=CC=1) C1(=C(O)C=CC(S(=O)(=O)[O-])=C1) N-ACETYLDIAMINOPIMELATE-DEACETYLASE-RXN CPD-1771 LL-DIAMINOPIMELATE CC(=O)NC(CCCC([N+])C(=O)[O-])C(=O)[O-] C(C(CCCC(C([O-])=O)[N+])[N+])([O-])=O RXN-9290 CPD-9905 CPD-7092 C=CC2(CCC3(C1(CCC(C4(C1C(C=C(C2)3)OC4=O)C)O)C))C C=CC2(CCC3(C1(CCC(C4(C1C(C=C(C2)3)OC4=O)C)=O)C))C RXN-17262 CPD-18670 CPD-18656 CC(C(=O)C(C)C([O-])=O)=CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(=O)C(C)=CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) RXN3DJ-35528 SEROTONIN N-ACETYL-SEROTONIN C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) CC(=O)NCCC2(=CNC1(=C(C=C(O)C=C1)2)) RXN-10672 CPD1F-130 CPD-11470 CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(CC=1C)OC2(OC(CO)C(O)C(O)C(O)2))(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C RXN-10094 CPD-10857 CPD-10855 CC1(C=C(Cl)C(O)C(O)C(Cl)=1) CC1(C=C(Cl)C(O)=C(O)C(Cl)=1) --LIMONENE-3-MONOOXYGENASE-RXN CPD-4886 CPD-263 C=C(C1(CCC(=CC1)C))C C=C(C)C1(CCC(C)=CC(O)1) RXN-15665 CPD-16887 CPD-16888 C(=O)C(O)C(O)C(O)C([N+])CO C(O)C1(C(O)C(O)C(O)C(O)[N+]1) 1.2.1.40-RXN 3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX CPD-1836 CC([CH]=O)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC(CCCC(C)C([O-])=O)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) RXN-13071 CPD-14083 2-KETO-GLUTARAMATE C1(=C(C(=O)NC(O)=C1)[O-]) C(CC(N)=O)C(=O)C(=O)[O-] RXN-7815 CPD-7090 CPD-7117 C1(C(O)=C(O)C(O)=CC=1C2(C([O-])=CC3(=C([O+]=2)C=C(O)C=C([O-])3))) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) RXN-13807 S-N-METHYLCANADINE CPD-14829 C[N+]34([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))CC5(C=CC(=C(C(C4)=5)OC)OC)) C[N+]3([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))CC4(C=CC(=C(C(C=O)=4)OC)OC)) RXN66-161 CPD-2742 CPD-2750 C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) C1(=O)(C(O)C[CH](N(C)1)C2(C=NC=CC=2)) RXN-12152 CPD-13097 CPD-13099 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(NC=N2)=O)C(=C3)C#N))) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(=NC=N2)NC(C(=O)[O-])CC(=O)[O-])C(=C3)C#N))) PSEUDOURIDINE-KINASE-RXN CPD-497 PSEUDOURIDINE-5-P C1(=C(C(=O)NC(=O)N1)C2(OC(CO)C(O)C(O)2)) C1(=C(C(=O)NC(=O)N1)C2(OC(COP(=O)([O-])[O-])C(O)C(O)2)) RXN-15017 CPD-15904 CPD-15903 CC(C(C)O)NC(C)=O CC(C(C)=O)NC(C)=O 2.3.1.98-RXN CAFFEOYLQUINATE 2-O-CAFFEOYLGLUCARATE C([O-])(=O)C1(O)(CC(O)C(O)C(C1)OC(=O)C=CC2(=CC(O)=C(O)C=C2)) C1(C=C(O)C(O)=CC(C=CC(=O)OC(C(=O)[O-])C(O)C(O)C(O)C(=O)[O-])=1) SUCCINYLDIAMINOPIMTRANS-RXN N-SUCCINYLLL-2-6-DIAMINOPIMELATE N-SUCCINYL-2-AMINO-6-KETOPIMELATE C(CC([N+])C(=O)[O-])CC(NC(CCC([O-])=O)=O)C([O-])=O C(CC(=O)C(=O)[O-])CC(NC(CCC([O-])=O)=O)C([O-])=O RXN-13104 XYLULOSE-5-PHOSPHATE CPD-14116 C(OP([O-])(=O)[O-])C(O)C(O)C(=O)CO C(OP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)C(O)C(O)C(=O)CO RXN-9157 CPD-9699 CPD-9700 C=C1(C(CC([N+])C([O-])=O)C1) C=C1(C(CC(C(=O)[O-])NC(CCC([N+])C([O-])=O)=O)C1) HISTCYCLOHYD-RXN PHOSPHORIBOSYL-AMP PHOSPHORIBOSYL-FORMIMINO-AICAR-P C(C4(C(C(C(N3(C(C2(=C(N(C1(C(C(C(O1)COP([O-])(=O)[O-])O)O))C=N2)N=C3))=N))O4)O)O))OP([O-])([O-])=O C(NC1(OC(COP([O-])(=O)[O-])C(O)C(O)1))=NC3(=C(C(N)=O)N=CN(C2(OC(COP([O-])(=O)[O-])C(O)C(O)2))3) RXN-16200 CPD-9311 CPD-17446 CCSO CCSS(CC)=O RXN-15983 CPD-12101 CPD0-2241 CC(=O)N(O)CCCC([N+])C(=O)[O-] CC1(N3(CCC[CH]4(C(=O)NCC(=O)NCC(=O)NCC(=O)N[CH]5(CCCN2(O[Fe---]6([O+]=1)([O+]=C(C)2)(O3)([O+]=C(C)N(CCC[CH](C(=O)N4)NC(=O)5)O6)))))) RXN-15812 CPD-17072 BETA-CYCLOPIAZONATE CC(=C3(C(NC(CC1(C2(C(NC=1)=CC=CC=2)))C3=O)=O))[O-] CC(=CCC3(C2(=C(NC=C(CC1(NC(C(C1=O)=C(C)[O-])=O))2)C=CC=3)))C RXN-11015 CPD-11975 CPD1G-1 CC(=O)NC2(C(OC1(C(O)C(O)C(O)C(OP([O-])(=O)[O-])C(O)1))OC(C(C2O)O)CO) CC(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) 2.4.2.34-RXN CPD-165 INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE C3(=C(CC(=O)OC1(C(O)C(O)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C4(OC(OC3(C(O)C(O)C(O)C(O)C(OC(=O)CC1(=CNC2(C=CC=CC1=2)))3))C(O)C(O)C(O)4) RXNMETA-12666 CPD-13618 CPDMETA-13643 CC1(CCC3(C(C([O-])=O)=CC2(CC(C)(C)CC123))) CC1(CCC3(C(C([O-])=O)=CC2(C(O)C(C)(C)CC123))) PROTOCATECHUATE-34-DIOXYGENASE-RXN 3-4-DIHYDROXYBENZOATE CPD-245 C(C1(C=C(C(=CC=1)O)O))(=O)[O-] C(C=CC(C(=O)[O-])=CC(=O)[O-])([O-])=O RXN-9910 CPD-10660 CPD-3486 C(=O)C1(C=CC=C(Cl)C=1) C1(C=C(Cl)C=C(C=1)C(=O)[O-]) RXN-17429 CHLOROPHYLLIDE-A CPD-18841 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg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e++] [O-]O RXN-9498 CPD-7157 CPD-10178 COC5(=C1(C(OC4(C(C1=O)=C(C=C2(C([CH]3([CH](O2)OC=C3))=4))OC))=CC=C5)) CC12(C3(=C5(C(=C(OC)C=C(OC(C)(OC=C1)2)3)C4(=C(C(=O)OCC4)C(O5)=O)))) RXN-15552 CPD-16794 CPD-16795 C(=O)([O-])C([N+])CC(O)CP(=O)([O-])O C(NC(=[N+])N)CCC([N+])C(NC(C(=O)[O-])CC(O)CP(=O)([O-])O)=O RXN-8677 CPD-18761 CPD-8905 COC1(=CC(=CCCO)C=CC(=O)1) COC1(=C(O)C=CC(=C1)C3(OC[CH]4(C(C2(C=CC(O)=C(OC)C=2))OC[CH]34))) RXN-8192 CPD1F-129 CPD-7853 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(C=CC=C(C=CC1(C(CCC(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) RXN-16461 CPD-7728 CPD-7729 CC(=CC([O-])=O)C=CC1(O)(C(C)=CC(=O)CC(CO)(C)1) CC(=CC([O-])=O)C=CC2(O)(C1(OCC(C)(CC(=O)C1)2)(C)) RXN-12650 CPD-13616 CPD-13617 CC1(CCC3(C(CO)=CC2(CC(C)(C)CC123))) CC1(CCC3(C(C=O)=CC2(CC(C)(C)CC123))) RXN66-144 4-3-PYRIDYL-BUTANOATE CPD-3194 C1(N=CC=CC=1CCCC(=O)[O-]) C1(N=CC=CC(C=CCC(=O)[O-])=1) RXN-12131 3-DEHYDRO-SHIKIMATE CPD-13085 C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) C([O-])(=O)C1(=CC(=O)C(O)C(=O)C1) DOPACHROME-DELTA-ISOMERASE-RXN L-DOPACHROME 56-DIHYDROXYINDOLE-2-CARBOXYLATE C([O-])(=O)C1(NC2(C(C1)=CC(=O)C(=O)C=2)) C1(=C(NC2(C=C(O)C(O)=CC1=2))C(=O)[O-]) 2.3.1.91-RXN 1-O-SINAPOYL-BETA-D-GLUCOSE O-SINAPOYLCHOLINE COC2(=CC(C=CC(=O)OC1(C(O)C(C(C(O1)CO)O)O))=CC(=C(O)2)OC) C(COC(=O)C=CC1(C=C(OC)C(O)=C(C=1)OC))[N+](C)(C)C RXN-12219 CH4 METOH C CO RXN-2542 MPBQ DMPBQ CC(CCCC(CCCC(C)CCCC(C)=CCC1(C=C(C=C(C)C=1O)O))C)C CC(CCCC(CCCC(C)CCCC(C)=CCC1(C=C(C(C)=C(C)C=1O)O))C)C RXN-14752 CPD-15632 CPD-15477 COC1(=CC=C(C=C1)C3(=CC(=O)C2(=C(C=C(OC)C(O)=C(O)2)O3))) COC1(C=CC(=CC=1)C2(OC3(=CC(OC)=C(OC)C(O)=C(C(=O)C=2)3))) TOLUENE-4-MONOOXYGENASE-RXN TOLUENE CPD-108 CC1(C=CC=CC=1) CC1(C=CC(=CC=1)O) H2NEOPTERINALDOL-RXN DIHYDRO-NEO-PTERIN AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)CO)=2)) C(O)C2(=NC1(C(=O)NC(N)=NC=1NC2)) RXN-9729 MALONATE ACET C(C([O-])=O)C([O-])=O CC([O-])=O RXN66-311 CPD-4575 CPD-4576 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(CO)(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C([CH]=O)(C)C(O)CCC(C)1C=2CCC(C)34)))) RXN-9206 CPD-9790 CPD-9789 C[N+]2(CCC1(=CC(OC)=C(O)C=C1CC2CC3(C=C(OC)C(OC)=C(O)C=3))) C[N+]4(C2(CC3(C(C1(=C(OC)C(OC)=C(O)C=C1C2))(C=C(C(C=3)=O)OC)CC4))) RXN-8320 CPD-2181 CPD-8088 CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-7809 CPD-7107 CPD-7108 CC(=CCC1(=C(C(=C(C(=C1[O-])CC=C(C)C)O)C(C(C)C)=O)O))C CC(=CCC1(C(=C(C(C(C=1[O-])(O)CC=C(C)C)=O)C(C(C)C)=O)O))C RXN-8169 CPD1F-766 CPD-7138 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) 1.1.1.127-RXN 2-DEHYDRO-3-DEOXY-D-GLUCONATE CPD-343 C(=O)([O-])C(=O)CC(O)C(O)CO C(C(C(CC(C([O-])=O)=O)O)=O)O RXN-9319 CPD-9938 CPD-9941 CC1(=NCCC2(=C1NC3(C=C(O)C=CC2=3))) CC1(=NC=CC2(=C1NC3(C=C(O)C=CC2=3))) RXN-16569 CPD-17858 CPD-17859 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)O)NC(C)=O))[O-])C RXN-2947 INDOLE_ACETATE_AUXIN INDOLE-3-ACETYL-GLU C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C1(NC2(=C(C(CC(=O)NC(CCC([O-])=O)C([O-])=O)=1)C=CC=C2)) RXN-10780 5-HYDROXYINDOLE_ACETALDEHYDE 5-HYDROXYINDOLE_ACETATE C1(NC2(C(C(CC=O)=1)=CC(=CC=2)O)) C1(C(O)=CC2(=C(C=1)NC=C2CC(=O)[O-])) RXN-3762 FORMONONETIN CPD-9539 COC1(=CC=C(C=C1)C3(=COC2(C(=CC=C(O)C=2)C3=O))) COC1(C=CC(=CC=1O)C3(=COC2(=C(C=CC(O)=C2)C3=O))) RXN-12299 TRANS-2-HEXENOL TRANS-2-HEXENAL CCCC=CCO CCCC=C[CH]=O RXN-17152 CPD-18545 CPD-18546 C(=O)([O-])C(=O)C(NC1(=C(N)C=CC=C1))C(=O)[O-] C(NC1(=C(N)C=CC=C1))C(=O)C(=O)[O-] RXN-17396 DEOXYCHOLATE CPD-18798 CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC(=O)[O-] CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC(=O)[O-] 1.1.1.285-RXN CPD-7227 CPD-7228 C1(CC(C([O-])=O)[N+]1CCC([N+]CCC(O)C(=O)[O-])C(=O)[O-]) C(C(CC[N+]1(C(CC1)C([O-])=O))[N+]CCC(C([O-])=O)=O)([O-])=O RXN-9992 CPD-10735 CPD-10734 C(OP([O-])(=O)[O-])C(O)C([CH]1(OC(C([O-])=O)(O)CC(C1O)O))O C(O)C(O)C([CH]1(OC(C([O-])=O)(O)CC(C1O)O))O RXNQT-4324 CPDQT-411 CPDQT-416 CSCCCCC(=NO)S CSCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) RXN-16596 CPD-17890 CPD-17889 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC4(OC(C(=O)[O-])C(O)C(OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))C(O)3))C(O)4))O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC4(OC(C(=O)[O-])C(O)C(OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)OC)C(O)C(O)C(O)2))C(O)3))C(O)4))O))[O-])C RXN-4304 CPD-4201 CPD-4202 CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])O)([O-])=O)O)O))C=NC=23)))C CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])O)([O-])=O)O)O))C=NC=23)))CO RXN-10984 CPD-6681 CPD-505 C1(O)(C(OP([O-])(=O)[O-])C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) 1.14.13.104-RXN CPD-4942 CPD-4981 CC(=C1(CCC(CC1=O)C))C CC1(CCC2(=C(C1)OC=C2C)) RXN-11318 CPD-12278 MALEAMATE C(C(=O)NC=O)=CC(=O)[O-] C(=CC(=O)[O-])C(N)=O RXN-13962 CPD-14999 CPD-15000 C(O)C1(C(O)C(O)C(O)C(O1)OCC3(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))C(O3)OC5(C(C4(=CC=C(O)C(O)=C4))=[O+]C6(C(C=5)=C([O-])C=C(O)C=6)))) C(OC(C=CC1(=CC=C(O)C=C1))=O)C2(C(O)C(O)C(O)C(O2)OCC4(C(O)C(O)C(OC3(OCC(O)C(O)C(O)3))C(O4)OC6(C(C5(=CC=C(O)C(O)=C5))=[O+]C7(C(C=6)=C([O-])C=C([O-])C=7)))) RXN-9799 CPD-7275 CPD-7257 CC(CCC(O)C(C)C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)[CH]4(CC[CH]5(C(C)4C(O)C[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7)))) CC(CCC(=O)C(C)C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)[CH]4(CC[CH]5(C(C)4C(O)C[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7)))) ISOPROPANOL-DEHYDROGENASE-NADP+-RXN ISO-PROPANOL ACETONE CC(O)C CC(=O)C RXN-12026 CPD-13006 CPD-65 C1(C=CC(=CC=1)CC(=NOS(=O)(=O)[O-])[S-]) C(C1(C=CC=CC=1))SC#N RXN-15336 CPD-16542 CPD-7700 C(OC(CC(=O)[O-])=O)C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(C=C(O)C(=CC=3)O))=4)[O-])[O-]))) C(OC(=O)CC([O-])=O)C1(C(O)C(OC(=O)CC(=O)[O-])C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) RXN-13502 CPD-14495 CPD-14496 CC5(C(C)[CH]2(C(C=O)(CCC3(C)(C1(C)(CC[CH]4(C(C)(C)C(O)CCC(C)([CH]1CC=C23)4))))CC5)) CC5(C(C)[CH]2(C(C(O)=O)(CCC3(C)(C1(C)(CC[CH]4(C(C)(C)C(O)CCC(C)([CH]1CC=C23)4))))CC5)) RXN-9780 CPD-10477 CPD-10484 C1(=NC2(=C(C(=O)N1)N=CN2C4(C(O)C(O)C(CCC(C3(C=C(C([O-])=O)C=CC=3))=O)O4))) C([O-])(=O)C1(C=CC=C(C=1)C(=O)CCC2(C(O)C(O)C(O)O2)) RXN-8751 HYPOXANTHINE CPD-9016 C1(NC2(=C(N=1)N=CNC(=O)2)) C1(NC2(N=C(NC(C(=N1)O)=2)O)) RXN-8852 CPD-9189 CPD-9190 C(C(C([O-])=O)OC1(C(C(C(C(O1)CO)O)O)O))OP([O-])([O-])=O C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(=O)[O-] RXN-8825 CPD-9133 CPD-9142 CC1(=C([N+]([O-])=O)C=CC=C1[N+](=O)[O-]) CC1(C(=C(C=CC=1[N+](=O)[O-])O)O) RXN-8291 CPD-8068 CPD-8069 C6(C(C5(OC1(C=C(C=C(C=1C(C(OC2(C(C(C(O)C(O2)CO)O)OC3(C(C(C(O)C(O3)CO)O)OC4(C(C(C(O)C(O4)CO)O)O))))=5)=O)O)O)))=CC=C(C=6)O) C(=O)(OCC6(C(O)C(O)C(O)C(OC1(C(C(O)C(OC1OC2(C(C(O)C(OC2OC3(C(C5(C(=CC(=CC(OC=3C4(C=CC(=CC=4)O))=5)O)O))=O))CO)O))CO)O))O6))C=CC7(C=CC(O)=CC=7) RXN-13788 RUTIN CPD1F-437 CC1(C(O)C(O)C(O)C(O1)OCC2(C(O)C(O)C(O)C(O2)OC4(=C(C3(C=C(O)C(O)=CC=3))OC5(=C(C(=O)4)C(O)=CC(O)=C5)))) C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) RXN-9559 CPD-10204 CPD-10205 CC1(=C([O-])C(=O)CO1) C=C1(C(=O)C([O-])=C(C)O1) RXN-13145 CPD-14125 CPD-4823 C(O)C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C(O)C1(OC(C(O)C([N+])C(O)1)OC3(C(C(OC2(C([N+])C(O)C(O)C(CO)O2))C([N+])CC3[N+])O)) RXN-8442 NIACINE CPD-8259 C1(=CC=C(C([O-])=O)C=N1) C(O)C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) RXN-8969 CPD-9411 CPD-9412 CC1(=CCCC(C)=CCC(C(CO)=C)CC1) CC1(=CCCC(C)=CCC(C(C=O)=C)CC1) RXN-8912 CPD-9304 CPD-9306 CC=CSO CC=CSS(C=CC)=O RXN-8231 CPD-7139 CPD-7966 C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(C=C(O)C(O)=C(O)C=3))=[O+]C=4C=C([O-])C=5))) C(O)C1(C(O)C(O)C(O)C(O1)OC6(C5(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C4(=CC(O)=C(O)C(OC3(C(O)C(O)C(O)C(CO)O3))=C4))=[O+]C=5C=C([O-])C=6))) RXN-4505 CPD-4402 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN C1(=C(O)C=C2(C(=C1)[CH]3([CH](O2)C4(=C(OC3)C=C(O)C=C4)))) C4(=CC3([CH]2(OC1(C(=CC=C(O)C=1)C(O)2COC=3C=C(O)4)))) RXN-15446 CPD-12138 CPD-7244 C([O-])(=O)C1(CC(C(=O)[O-])NC2(=C1C=C(CC([N+])C([O-])=O)C(O)C(=O)2)) C([O-])(=O)C1(CC(C(=O)[O-])NC2(=C1C=C(CC([N+])C([O-])=O)C(=O)C(=O)2)) RXN-17238 CPD-18657 CPD-18659 C(CCCCCCCCCC(=O)[O-])CCCCCCCCC1(=CC=C(O)C=C1) C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(=O)CCCCCCCCCCCCCCCCCCC4(=CC=C(O)C=C4))([O-])=O RXN-16719 CPD-18031 CPD-18032 CCCCC1(=CN=C(C(=O)[O-])C=C1) CC(O)CCC1(=CN=C(C(=O)[O-])C=C1) R226-RXN CPD-349 CPD-359 C([O-])(=O)CCCCCCS CC(O)C(NC(CCCCCCS)=O)C(=O)[O-] RXN0-6259 PROTOPORPHYRIN_IX PROTOPORPHYRINOGEN C=CC1(C(C)=C2(C=C5(C(C)=C(CCC([O-])=O)C(C=C4(C(CCC([O-])=O)=C(C)C(=CC3(C(C=C)=C(C)C(=CC=1N2)N=3))N4))=N5))) C=CC1(=C5(NC(=C1C)CC2(=C(C(=C(N2)CC3(NC(=C(C=3CCC([O-])=O)C)CC4(=C(C(=C(N4)C5)C)C=C)))CCC(=O)[O-])C))) RXN-6201 CPD-5821 S-ALLANTOIN C(C1(O)(NC(=O)N=C1NC(N)=O))(=O)[O-] C1(NC(N)=O)(NC(=O)NC(=O)1) RXN-11685 CPD-12655 CPD-12656 C1(=CC(O)=CC=C1C(=O)[C-]C(=O)C2(=C(O)C=C(O)C=C(O)2)) C1(C=C(O)C=CC=1C(=O)CC(=O)C3(C(O)=C(C2(C(C(C(O)C(O2)CO)O)O))C([O-])=CC(O)=3)) RXN-16234 CPD-17480 CPD-17481 C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C=CC=2C(O)[CH]3(OC4(C(C(=O)3)=CC=C(C=4)O))) C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C=CC=2[CH]=C3(C(=O)C4(C(O3)=CC(O)=CC=4))) R145-RXN CPD-1063 CPD-8999 CSCC(O)C(O)C(=O)COP([O-])(=O)[O-] CSCCC(=O)C(=O)COP([O-])(=O)[O-] RXN-7249 CPD-6743 CPD-6744 C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)1) RXN-10915 CPD-11497 CPD-11876 COC1(=C(O)C=CC(C(O)CO)=C1) COC1(=C(O)C=CC(C(O)C=O)=C1) 2.4.1.219-RXN VOMILENINE RAUCAFFRICINE CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N=C2[CH](C3)N(C(O)4)[CH]5C6))))) CC=C5([CH]3(C6(C(OC(C)=O)C27(C1(C(=CC=CC=1)N=C2[CH](C3)N(C(OC4(OC(CO)C(O)C(O)C(O)4))5)[CH]6C7))))) RXN-9174 CPD-9738 CPD-9739 C=C1(C(C(C(=O)[O-])C(C([O-])=O)=O)C1) C=C1(CC(CC(=O)C(=O)[O-])1) RXN-15944 CPD-7644 CPD-17180 C([N+])C1(OC=C(COP([O-])(=O)[O-])C=1) C([N+])C1(OC=C(COP([O-])(=O)OP([O-])([O-])=O)C=1) RXN-15999 CPD-13430 CPD-8938 C1(O[CH]2(C([CH]1OC(C(O)2)O)O)) [CH](=O)C(O)[CH]1(OCC(O)C(O)1) RXN3DJ-170 5-HYDROXY-TRYPTOPHAN SEROTONIN C2(NC1(C=CC(O)=CC=1C=2CC(C(=O)[O-])[N+])) C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) R322-RXN CPD-662 CPD-675 CC(C35(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)CC4(C(C(=C3N=4)CC(=O)[O-])(C)CCC(=O)[O-]))CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)5))=O CC5(C3(=NC(C4(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)C3)CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)=C(CC(=O)[O-])5))CCC(=O)[O-] RXN-161 BUTANOL BUTANAL CCCCO CCC[CH]=O 1.14.13.37-RXN S-N-METHYLCANADINE ALLOCRYPTOPINE C[N+]34([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))CC5(C=CC(=C(C(C4)=5)OC)OC)) CN3(CCC1(=C(C=C2(C(=C1)OCO2))C(=O)CC4(=CC=C(C(OC)=C(C3)4)OC))) RXN-16744 CPD-18055 CPD-18054 CC=C(C(=O)[O-])C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(O)(CCO)NC(=O)1)2))C)C CC=C(C(=O)OC)C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(O)(CCO)NC(=O)1)2))C)C RXN-16087 CPD-17336 CPD-17337 CC5(C)([CH]4(CCC36(CC2(C)(C(=O)[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]3C(C)4C=CC(=O)5)6))))) CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C(=O)[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) 1.3.7.2-RXN 1516-DIHYDROBILIVERDIN BILIVERDINE C=CC1(=C(C)C(NC1=CC4(=C(C)C(CCC(=O)[O-])=C(C=C2(C(CCC(=O)[O-])=C(C)C(=N2)C[CH]3(C(C)=C(C=C)C(=O)N3)))N4))=O) C=CC1(=C(C)C(NC1=CC4(=C(C)C(CCC(=O)[O-])=C(C=C2(C(CCC(=O)[O-])=C(C)C(=N2)C=C3(C(C)=C(C=C)C(=O)N3)))N4))=O) RXN-14855 CPD-13962 CPD-13973 CC1(C(O)C([N+])CC(O1)OC2(CC(O)(C(=O)C)CC4(C2=C(O)C3(C(=O)C5(C(OC)=CC=CC(C(=O)C=3C=4O)=5))))) CC1(C(O)C([N+])CC(O1)OC2(CC(O)(C(=O)CO)CC4(C2=C(O)C3(C(=O)C5(C(OC)=CC=CC(C(=O)C=3C=4O)=5))))) RXN-15919 CPD-17150 CPD-17148 CCC(CC(C)C(=O)C2(C(=O)NC(CC1(C=CC(O)=CC=1))C([O-])=2))C CCC(CC(C)C(=O)C1(C(=O)NC=C(C([O-])=1)C2(C=CC(O)=CC=2)))C RXN-5341 LINAMARIN 2-HYDROXY-2-METHYLPROPANENITRILE CC(C)(C#N)OC1(OC(CO)C(O)C(O)C(O)1) CC(O)(C)C#N RXN-15966 CPD-17198 CPD-17201 CC(C)=CC8(OC1(C(OC3(C2(OC12)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7))))))C(O8)(C)C)) CC(C)=CCC8(C=CC7(=C(C6(=C(C5(C)(C2(C)(C(O)(C14(OC(C3(OC(C=C(C)C)OC(C)(C)C(OC1CC2)3))4))CC[CH]5C6)))N7))C(CC=C(C)C)=8)) RXN-14078 CPD-15079 CPD-15077 C1(C=C(O)C(O)=CC=1C2(O)(OC3(C(C(=O)C2)=C(O)C=C(O)C=3))) C1(C=C(O)C(O)=CC=1C(=O)CC(=O)C2(=C(O)C=C([O-])C=C(O)2)) RXN-16826 CPD-18145 CPD-18147 CC1(C=C(O)C(C)=C(O)C([CH]=O)=1) CC1(=CC(=O)C(O)(C)C(=O)C(=CO)1) RXN-11852 CIS-3-HEXENOL CPD-12846 CCC=CCCO CCC=CCCOC(=O)C RXN-14444 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-15287 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(OC(CC(O)C([O-])=O)=O)C1(OC(C(O)C(O)C(O)1)OC2(=CC4(=C([O+]=C2C3(C=CC(O)=CC=3))C=C(O)C=C([O-])4))) RXN-8319 CPD-8087 CPD-2186 CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O RXN-6681 INDOLE CPD-6361 C2(C=CC1(=C(C=CN1)C=2)) C1(CC2(C(N1)=CC=CC=2))(=O) RXN-16147 CPD-17393 CPD-17394 C=CC(C)(C)C23(CC5(N(C(N(OC)C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)C1)2)=CC3(=CNC=N3))N(OC)C4(C=CC=CC=45)) MALATE-DEHYDROGENASE-ACCEPTOR-RXN MAL OXALACETIC_ACID C(=O)([O-])CC(O)C([O-])=O C(C([O-])=O)C(=O)C([O-])=O RXN-16536 CPD-17787 CPD-17789 CC2(=C(C(=O)C1(C(O)=CC(OC)=CC(O)=1))C(=CC(O)=C2)OC) CC2(=C(C(=O)C1(C(O)=C(Cl)C(OC)=CC(O)=1))C(=CC(O)=C2)OC) RXN-9223 CPD-9852 CPD-9853 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C GLUCOSIDE-3-DEHYDROGENASE-RXN SUCROSE CPD-384 C(C2(OC(OC1(OC(CO)C(C(O)1)O)CO)C(C(O)C2O)O))O C(O)C2(OC(OC1(CO)(OC(CO)C(O)C(O)1))C(O)C(=O)C(O)2) RXN-16840 ISOVITEXIN CPD-18158 C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) C1(C=C(O)C=CC=1C3(=CC(=O)C4(=C(O)C(=C(OC2(C(C(C(O)C(O2)CO)O)O))C=C(O3)4)C5(OC(CO)C(O)C(O)C(O)5)))) RXN-13276 CPD-14257 CPD-14258 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC3(OC(C)C(NC(=O)C)C(OC2(C(NC(C)=O)C(O)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(CO)O2))C(NC(=O)C)3))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC6(OC(C)C(NC(=O)C)C(OC5(C(NC(C)=O)C(O)C(OC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(O)C(NC(C)=O)2))C(O)C(NC(C)=O)3))C(O)C(NC(C)=O)4))C(CO)O5))C(NC(=O)C)6))([O-])=O)C)C)C)C)C)C)C RXN66-27 DESMOSTEROL-CPD CPD-8646 CC(C)=CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2CC=C4(C(C)3CCC(O)C4)))) CC(C)=CCCC(C)[CH]1(CC[CH]3(C(C)1CC[CH]2(C4(C)(C(=CC=C23)CC(O)CC4)))) RXN-7442 PYRAZOLIDINE 2-PYRAZOLINE C1(NNCC1) C1(CC=NN1) RXN-11291 CPD-12297 CPD-12259 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C(O)C(NC(=O)C)3))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)4))C)C)C)C)C)C RXN-9065 CPD-9522 CPD-9547 C(C1(=CC=CC2(C1=NC3(C=CC=CC(N=2)=3))))(=O)[O-] C(C3(=C2(NC1(=CC=CC=C1N=C2C=CC3=O))))([O-])=O RXN-10835 CPD-11736 CPD-11735 [CH](=O)P([O-])(=O)[O-] C(=O)([O-])P([O-])(O)=O RXN-13450 CPD-14427 CPD-14431 C2(C=CC1(=CC=C(C(=C1O2)O)O))(=O) C2(OC3(=C(C(OC1(C(C(C(O)C(O1)CO)O)O))=C2)C=CC=C(O)3))(=O) RXN-13899 CPD-14866 CPD-14908 C1(C=C(O)C(O)=CC=1C2(OC3(C(C(=O)C=2[O-])=C(O)C(O)=C(O)C=3))) C1(C=C(O)C(O)=CC=1C2(OC4(C(C(=O)C=2[O-])=C(O)C(O)=C(OC3(C(C(C(O)C(O3)CO)O)O))C=4))) RXN-8769 CPD-9049 CPD-689 CC6(=C7(C(C([CH]8(C2([N+]1([Co--]3([N+]5(C(=CC4(C(CCC(=O)[O-])C(C(=C(C)C=1C(CCC([O-])=O)C(CC(=O)[O-])(C)2)[N+]3=4)(CC(=O)[O-])C))C(C(CCC(=O)[O-])C=56)(C)C))N78))C))CC(=O)[O-])(C)CCC(=O)[O-])) CC1(C8(C(CCC([O-])=O)C(C)(C)C6([N+]([Co--]35([N+]4(=C(C(C(C([CH]2(C(C(CCC([O-])=O)(C)C=1N23)CC([O-])=O))(C)4)(C)CC(N)=O)CCC(=O)[O-])C(=C7([N+]5=C(C=6)C(C(C)(CC(N)=O)7)CCC([O-])=O))C)))=8))) RXN-16946 CPD-18271 2-METHYLMALEATE CC(=CC(CC(=O)C([O-])=O)=O)C([O-])=O CC(=CC(=O)[O-])C(=O)[O-] RXN-13881 CPD-14891 CPD-14892 C=C(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) C=C(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-15796 CPD-17019 CPD-13896 C(O)C(O)C(O)C4(C(O)C(O)C(O)C(OP([O-])(=O)OP([O-])(=O)OCC1(C(O)C(O)C(O1)N2(C=NC3(=C2N=C(N)NC(=O)3))))O4) CC(O)C([N+])C1(C(O)C(O)C(O)C(SC)O1) RXN-8042 CPD-7496 CPD1F-114 CC(=CCCC(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C RXN-16575 CPD-17871 CPD-17868 CC(C)=CCCC(C)=CCC3(C1(C(=C(O)C=C(OC)C=1)C(O)=C4(C(=O)C2(O)(C(C(C(=O)N)=C([O-])CC(O)2C(O)C=34)=O)))) CC6(C2(CC4(C1(C(=C(O)C=C(OC)C=12)C(O)=C5(C(=O)C3(O)(C(C(C(=O)N)=C([O-])CC(O)3C(O)C=45)=O)))))C(C)(C)CCC=6) RXN-15217 CPD-16407 CPD-16408 CC4(C(=CC(C(OP(OP(OCC3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))([O-])=O)([O-])=O)O4)O)N) CC4(C(CC(C(OP(OP(OCC3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))([O-])=O)([O-])=O)O4)O)=[N+]) RXN-10896 CPD-11861 CPD-11853 COC1(C=C(C(=O)[O-])C=C(C(=O)C=C(C(=O)[O-])C=C(C(=O)[O-])O)C(O)=1) C(=O)([O-])C1(C=C(C=C(OC)C(O)=1)C(=O)[O-]) RXN66-356 17-ALPHA-HYDROXYPROGESTERONE 11-DEOXY-CORTISOL CC(=O)C1(O)(CC[CH]3(C(C)1CC[CH]4(C2(C)(CCC(=O)C=C2CC[CH]34)))) CC34([CH]2(CCC1(C)([CH](CCC(C(=O)CO)(O)1)[CH]2CCC3=CC(=O)CC4))) HISTAMINE-N-METHYLTRANSFERASE-RXN HISTAMINE N-METHYL-HISTAMINE C1(=C(NC=N1)CC[N+]) CN1(C=C(N=C1)CC[N+]) RXN-10058 CPD-10809 CPD-1086 C(NC1(N=C(NC(=O)C(N)=1)N))C(O)C(O)C(O)COP([O-])(=O)[O-] C(NC1(NC(NC(=O)C(N)=1)=O))C(O)C(O)C(O)COP([O-])(=O)[O-] GLYCOLALDREDUCT-RXN GLYCOL GLYCOLALDEHYDE C(CO)O C(O)[CH]=O RXN-9495 CPD-10175 CPD-10176 C1(CO[CH]2([CH]1C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5))))) C1(=CO[CH]2([CH]1C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5))))) RXN-10652 CPD-11460 CPD-11461 CC(=CC=CC=C(C=CC=C(C=CC1(=C(C)C(C)=C(C([O-])=O)C=C1))C)C)C=CC=C(C=CC2(C=CC(C)=C(C)C(C)=2))C CC(=CC=CC=C(C=CC=C(C=CC1(=C(C)C(C)=C(C([O-])=O)C=C1))C)C)C=CC=C(C=CC2(C=CC(CO)=C(C)C(C)=2))C RXN-10629 CPD-11422 CPD-11421 CC1(CCC=C(C)C(O)C=CC(C)(C)CC=1) CC1(CC[CH]=C(C)C(=O)[CH]=[CH]C(C)(C)C[CH]=1) RXN-9307 CPD-9912 CPD-9913 CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=O CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C([O-])=O RXN-15641 CPD-16870 R-CANADINE C2(CC1(C=C5(OCOC(=CC=1C3(=CC4(=CC=C(OC)C(OC)=C(CN23)4)))5))) C2(CC1(C=C5(OCOC(=CC=1[CH]3(CC4(=CC=C(OC)C(OC)=C(CN23)4)))5))) RXN-14181 PYRIDOXINE-5P PYRIDOXINE CC1(=NC=C(COP([O-])(=O)[O-])C(=C(O)1)CO) CC1(=NC=C(C(=C1O)CO)CO) LXULRU5P-RXN L-RIBULOSE-5-P L-XYLULOSE-5-P C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CO C(O)C(=O)C(O)C(O)COP(=O)([O-])[O-] R362-RXN CPD-702 CPD-703 C(O)C1(C=CC(=CC=1)[N+]([O-])=O) C(=O)C1(C=CC(=CC=1)[N+]([O-])=O) RXN-10245 CPD-9162 CPD-11019 C(C(=CC=C(O)C(=O)[O-])Cl)(=O)[O-] C(C(C=CC(=O)C(=O)[O-])Cl)(=O)[O-] RXN-16720 CPD-18031 CPD-18033 CCCCC1(=CN=C(C(=O)[O-])C=C1) C=CCCC1(=CN=C(C(=O)[O-])C=C1) RXN-5642 CPD-406 CPD-5441 C[N+]CCOP([O-])([O-])=O C[N+](CCOP([O-])([O-])=O)C RXN-13341 CPD-14320 CPD-14319 C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC=C5))))) C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC(O)=C5))))) RXN-14150 CPD-15127 CPD-827 C(C(=O)[O-])C(O)C(O)C(O)C=O C(=O)([O-])CC(O)C(O)C(=O)CO RXN-14254 CPD-15181 CPD-14343 C(C=CC([N+]([O-])=O)=CC(=O)C(=O)[O-])(=O)[O-] C(=O)([O-])C(=O)C=C1(C=CC(=O)O1) RXN-12150 CPD-13095 7-CYANO-7-DEAZAGUANINE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(NC(=N2)N)=O)C(=C3)C#N))) C12(=C(C(NC(=N1)N)=O)C(=CN2)C#N) RXN-17538 CPD-18941 CPD-18955 CCCCOCN(C(=O)CCl)C1(=C(CC)C=CC=C(CC)1) CCC1(C=CC=C(CC)C(N(C(=O)CCl)CO)=1) RXN66-163 CPD-2742 CPD-2751 C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) C1(=O)(CCC(O)(N(C)1)C2(=CN=CC=C2)) RXN-9610 CPD-10238 CPD-10237 CC2(C=CC=C(C)C(=O)NC1(C=C(O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(O)C(C)C(C(C)C(O)C(C)C(O)2)O)(C)C(=O)C=34)))) CC2(C=CC=C(C)C(=O)NC1(C=C(O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(O)C(C)C(C(C)C(O)C(C)C(O)2)OC(=O)C)(C)C(=O)C=34)))) RXN-9592 SULFOACETALDEHYDE CPD-10246 [CH](=O)CS([O-])(=O)=O C([O-])(=O)CS(=O)(=O)[O-] MACROCIN-O-METHYLTRANSFERASE-RXN MACROCIN TYLOSIN CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC3(OC(C)C(OC2(OC(C(O)C(O)(C)C2)C))C([N+](C)C)C(O)3))COC4(OC(C(O)C(O)C(OC)4)C)) CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC3(OC(C)C(OC2(OC(C(O)C(O)(C)C2)C))C([N+](C)C)C(O)3))COC4(OC(C(O)C(OC)C(OC)4)C)) RXN-7813 4-PRENYLPHLORISOBUTYROPHENONE CPD-7107 CC(=CCC1(=C(C=C(C(=C1O)C(C(C)C)=O)O)[O-]))C CC(=CCC1(=C(C(=C(C(=C1[O-])CC=C(C)C)O)C(C(C)C)=O)O))C RXN-4702 BIOCHANIN-A CPD-4563 COC1(C=CC(=CC=1)C2(=COC3(C(C(=O)2)=C(C=C(C=3)[O-])O))) COC4(C=CC(C1(C(=O)C2(=C(OC=1)C=C(C=C(O)2)OC3(C(C(O)C(O)C(O3)CO)O))))=CC=4) RXN-16440 CPD-17662 CPD-17663 CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(CC2(C)C)O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(C(O)C2(C)C)O)C) RXN-8177 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7843 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(C5(OC(OC4(C(OC1(=CC3(C(=CC(=CC([O+]=C1C2(C=CC(=CC=2)O))=3)O)[O-])))OC(C(C4O)O)CO))C(C(C5O)O)O))O RXN-15048 CPD-15926 CPD-15548 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(O)C(O)C(O)3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C(O)C(O)3))) RXN-9860 CPD-9151 2-CL-MUCONATE C1(C=C(C(=C(C=1)Cl)O)O) C([O-])(=O)C=CC=C(C([O-])=O)Cl RXN-12790 CPD-13793 CPD-13794 CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-15015 CPD-15901 CPD-15902 CC1(=NC(C)=C(C)N=C(C)1) CC(=C(C)NC(C)=O)NC(C)=O RXN-12408 CPD-13389 CPD-13384 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C([N+]C)CC3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C([N+](C)C)CC3))) ATPPHOSPHORIBOSYLTRANS-RXN PHOSPHORIBOSYL-ATP PRPP C(C4(C(C(C(N3(C(C2(=C(N(C1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])O)(=O)[O-])O)O))C=N2)N=C3))=N))O4)O)O))OP([O-])([O-])=O C(OP(=O)([O-])[O-])C1(OC(OP([O-])(=O)OP([O-])(=O)[O-])C(O)C(O)1) RXN0-1863 UDP-4-AMINO-4-DEOXY-L-ARABINOSE 5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE- C3(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(O)C(O)C([N+])3) C3(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(O)C(O)C(=O)3) RXN-10096 CPD-10854 CPD-10852 CC1(=C(O)C(O)=C(Cl)C=C(Cl)1) CC(C([O-])=O)=C(Cl)C=C(C([O-])=O)Cl RXN-15328 CPD-16541 CPD-16536 C1(C=C(O)C=CC=1C=CC(=O)OCC5(OC(OC3(C(=[O+]C2(C(=C([O-])C=C([O-])C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(O)C(O)C(O)5)) C1(C=C(O)C=CC=1C=CC(=O)OCC6(OC(OC3(C(=[O+]C2(C(=C([O-])C=C(O)C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(OC5(OCC(O)C(O)C(O)5))C(O)C(O)6)) RXNQT-4358 CPDQT-428 CPDQT-426 C2(C=CC1(=C(C(CO)=CN1)C=2)) C3(NC4(C(C(CC2(O)(C(=O)O[CH]1(C(O)COC(O)12)))=3)=CC=CC=4)) RXN-15481 CPD-16721 CPD-16724 C(O)C1(=C(O)C=CC(O)=C1) C(O)C1(=CC(=O)C2(OC(C(=O)1)2)) RXN-8875 CPD-9217 CPD-9213 CC1(C[N+]2(C3(CC4(C(C)(C(C(C)C(CC1)2)3)CCC5(C4CC=C6(C(C)5CCC(O)C6)))))) CC1(CCC2([N+](C1)C3(CC4(C(C)(C(C(C)2)3)CCC5(C4CC=C6(C(C)5CCC(C6)OC7(OC(C(C(C7O)O)O)CO))))))) RXN-1863 CPD-2281 6G-KESTOTETRAOSE C(O)C1(OC(C(C1O)O)(CO)OCC2(OC(C(C(O)2)O)(CO)OCC4(OC(OC3(C(C(C(O3)CO)O)O)(CO))C(C(C(O)4)O)O))) C(C1(OC(C(C1O)O)(OCC2(C(C(O)C(O)C(O2)OC3(OC(C(O)C(O)3)CO)(CO))O))CO))O 1.14.11.21-RXN DEOXYAMIDINOPROCLAVAMINATE AMIDINOPROCLAVAMINATE C(CCC(C(=O)[O-])N1(CCC(=O)1))NC(=[N+])N C1(CCN(C(C(CCNC(N)=[N+])O)C(=O)[O-])1)=O 1.14.18.2-RXN CMP-N-ACETYL-NEURAMINATE CPD-262 CC(=O)NC3(C(CC(C(=O)[O-])(OP(=O)([O-])OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))O[CH]3C(O)C(O)CO)O) C(O)C(O)C(O)[CH]3(OC(C(=O)[O-])(OP(=O)([O-])OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))CC(O)C(NC(CO)=O)3) RXN-13102 CPD-14114 CPD-14115 C3(C(C1(C(C2(=CC=C(C=C(OC1)2)O))O))=CC=C(C=3)O) C3(C(C1(CC2(=CC=C(C=C(OC1)2)O)))=CC=C(C=3)O) RXN-12067 CPD-13029 CPD-13030 C([O-])(=O)C(NO)CC1(C=CC=CC=1) C([O-])(=O)C(N(O)O)CC1(C=CC=CC=1) RXN-4848 CPD-4746 CPD-4744 C=C(C2(CC1(C(C(C(CC(CO)1)O)O)C)CC2))C C=C(C2(CC1(C(C(C(CC1C=O)O)O)C)CC2))C RXN-9912 CPD-10576 CPD-9152 C(C1(C=CC(Cl)=CC=1O))([O-])=O C1(C=C(C(=CC=1Cl)O)O) RXN-13821 CPD-14839 CPD-14841 C1(C=C8(OCOC(=CC=1C2(OCC3(C(OCC23)C6(=CC7(OCOC(C=C(OC4(C(C(C(O)C(O4)COC5(C(C(C(O)C(O5)CO)O)O))O)O))6)=7)))))8)) C1(C=C9(OCOC(=CC=1C2(OCC3(C(OCC23)C7(=CC8(OCOC(C=C(OC4(C(C(C(O)C(O4)COC5(C(C(C(O)C(O5)COC6(C(C(C(O)C(O6)CO)O)O))O)O))O)O))7)=8)))))9)) RXN-13525 CPD-9424 CPD-14512 CCCC1(=[N+]CCCC1) CCC(=O)C1([N+]CCCC1) RXN-7630 CPD-6976 CPD-6978 C(C=CC1(=CC=C(C=C1)O))(OC(CC2(C=CC(=CC=2)O))C(=O)[O-])=O C(C=CC1(=CC=C(C=C1)O))(OC(CC2(C=CC(=C(C=2)O)O))C(=O)[O-])=O RXN-8016 CPD-7399 CPD-7400 C1(=NC(N)=NC(N1)=O)(N) C1(=NC(=O)NC([O-])=N1)(N) R212-RXN CPD-152 CPD-153 C([O-])(=O)CC(C([O-])=O)(O)CCCC(=O)[O-] C(=O)([O-])CCCC(C([O-])=O)=CC(=O)[O-] RXN-9135 CPD-7107 CPD-9635 CC(=CCC1(=C(C(=C(C(=C1[O-])CC=C(C)C)O)C(C(C)C)=O)O))C CC(C)=CCCC1(C)(C2(C(=O)C(C)C)(C(=O)C(CC=C(C)C)=C([O-])C(CC(CC=C(C)C)1)(CC=C(C)C)C(=O)2)) RXN-8485 CPD-8657 CPD-8658 C(C3(C(C(C(C(OC1(=CC2(CC(NC(C=C1O)=2)C([O-])=O)))O3)OC4(C(C(C(C(O4)C([O-])=O)O)O)O))O)O))O C(C=C1(CC([N+]C(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)OC5(C(C(C(C(O5)C([O-])=O)O)O)O))))C([O-])=O) RXN-15382 CPD-16610 CPD-16612 C=CC3(CC[CH]2(C1(CCC(O)C(C)([CH]1CCC2=C3)C)C))C C=CC2(CC[CH]3(C1(CCC(C(C)(C)[CH]1CC(O)C(=C2)3)O)C))C RXN-13901 CPD-14908 CPD-14909 C1(C=C(O)C(O)=CC=1C2(OC4(C(C(=O)C=2[O-])=C(O)C(O)=C(OC3(C(C(C(O)C(O3)CO)O)O))C=4))) COC4(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(OC3(C(C(C(O)C(O3)CO)O)O))=4)[O-])) 2.4.2.12-RXN NICOTINAMIDE_NUCLEOTIDE NIACINAMIDE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) C1(N=CC(C(=O)N)=CC=1) GSAAMINOTRANS-RXN GLUTAMATE-1-SEMIALDEHYDE 5-AMINO-LEVULINATE [CH](C(CCC([O-])=O)[N+])=O C(C(C[N+])=O)CC([O-])=O RXN-12140 CPD-13091 CPD-13093 CCC1(OC1CC=CCC=CCCCCCCCC(=O)[O-]) CCC(O)C(O)CC=CCC=CCCCCCCCC(=O)[O-] 1.5.1.32-RXN 12-DIHYDROVOMILENINE VOMILENINE CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N=C2[CH](C3)N(C(O)4)[CH]5C6))))) RXN-17589 CPD-19010 CPD-19013 CC1(C)(OC1) CC(O)(C)CO RXN-15927 UDP-GLUCURONATE CPD-17160 C3(=CC(NC(N(C1(OC(C(C1O)O)COP(=O)(OP([O-])(OC2(C(C(C(C(O2)C([O-])=O)O)O)O))=O)[O-]))3)=O)=O) C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C(O)C(O)C(O)1))2)=O) RXN1F-147 CPD1F-114 CPD1F-115 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC=C1C)(C)C))C)C)C)C)C)C RXN-5242 ENT-KAUR-16-EN-19-OL ENT-KAUR-16-EN-19-AL C=C1(C4(CC3(C1)(CC[CH]2(C(C)(CO)CCCC(C)2[CH]3CC4)))) C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C=O)CCCC(C)2[CH]3CC4)))) RXN-17055 CPD-18426 CPD-18427 CC2(C(=O)C(O)C1(CO)(C4(C(OC(C)=O)C(O)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(CO)(C4(C(O)C(O)C(OC1C=2)C3(OC3)4)(C))) RXN-14427 CPD-7096 CPD-15272 C3(C(C2(=[O+]C1(C=C(C=C(C=1C=C2)[O-])O)))=CC=C(C=3)O) C4(C(C2(=[O+]C1(C=C(C=C(C=1C=C2)OC3(C(C(C(O)C(O3)CO)O)O))[O-])))=CC=C(C=4)O) RXN-12337 CPD-11533 SQUALENE CC5(C)([CH]4(CCC3(C)([CH](CC[CH]2(C(C)(CC[CH]1(C(C)(CCC(O)C(C)(C)1)2))3))C(C)4CCC5))) CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C RXN-13317 CPD-14296 CPD-12461 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC3(OC(C)C(NC(=O)C)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2))C(NC(=O)C)3))([O-])=O)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O)C)C)C RXN-16967 CPD-18280 CPD-18289 CC1(C=CC(=C(C)C=1)O) CC1(C=C(CO)C=CC=1O) RXN-623 CPD-944 CPD-945 C3(C=CC2(=C(C1(C=CC=CC=1S2(=O)=O))C=3)) C1(C=CC(=C(C=1)C2(C=CC=CC(S([O-])=O)=2))O) RXN-95 CPD-94 CPD-82 COC1(=C(C=CC(=C1)CCCO)O) COC1(=C(C=CC(=C1)CCCO)OC2(C(C(C(C(O2)CO)O)O)O)) RXN-16867 CPD-18190 CPD-18191 CC(=O)CC1(C(=O)C2(C(O)=C(OC)C=C(OC)C(C(=O)C=1C([O-])=O)=2)) CC(=O)CC1(C(=O)C2(C(O)=C(OC)C=C(OC)C(C(=O)C=1[O-])=2)) RXN-10035 5-METHYLTHIOADENOSINE 5-METHYLTHIOINOSINE CSCC1(OC(C(O)C(O)1)N3(C=NC2(=C(N)N=CN=C23))) CSCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) RXN-7565 CPD-824 5-AMINO-2-OXOPENTANOATE C(C(CCCNC(N)=[N+])=O)(=O)[O-] C(C[N+])CC(=O)C([O-])=O RXN-16479 CPD-15736 CPD-15734 CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(O)C)(C4)O)O)=O)O))=O))O)))O5) CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(=O)C)(C4)O)O)=O)O))=O))O)))O5) RXN-13883 CPD-14893 CPD-14894 CC(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-16293 CPD-18312 CPD-17541 C([O-])(=O)C=CC(=O)NCC([N+])C(N)=O CC(C)CC(C([O-])=O)NC(C(CNC(=O)C=CC(N)=O)[N+])=O R233-RXN CPD-418 CPD-467 C1(SC(CS(=O)(=O)[O-])NC1C(=O)[O-]) C(CS(=O)(=O)[O-])SCC([N+])C(=O)[O-] RXN-11926 CPD-696 CPD-12865 CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(CO)(C)C(O)CCC2(CC12CCC(C)34)5)))) RXN-9489 CPD-10169 CPD-10168 CC(=O)CCC(C1(C([O-])=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO CC(=O)CCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) RXNQT-4161 CPD1F-437 CPD-5521 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) CC5(OC(OC2(C=C(O)C3(C(=O)C(OC1(OC(CO)C(O)C(O)C(O)1))=C(OC(C=2)=3)C4(=CC=C(O)C(O)=C4))))C(O)C(O)C(O)5) RXN66-23 CPD-8619 CPD-8620 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C([O-])=O)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)CC(=O)CC3)))CC4)))C RXN-12235 CPD-13163 CPD-13164 CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(NC(=O)C)C(O)C([N+])4) CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(NC(=O)C)C(O)C(NC(=O)C)4) RXN-12481 OXALACETIC_ACID PHOSPHO-ENOL-PYRUVATE C(C([O-])=O)C(=O)C([O-])=O C=C(OP([O-])([O-])=O)C([O-])=O RXN-8675 CPD-9038 DIHYDROSIROHYDROCHLORIN CC3(C4(=CC5(=C(C(CCC([O-])=O)=C(CC1(=C(CCC([O-])=O)C(CC(=O)[O-])=C(N1)CC2(NC(=C(CC([O-])=O)C=2CCC([O-])=O)CC(C3CCC(=O)[O-])=N4)))N5)CC([O-])=O)))(CC([O-])=O) CC5(CC(=O)[O-])(C(C4(=CC1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=N3)C=C([N+]4)5)))))CCC(=O)[O-]) RXN-15550 CPD-16788 CPD-16794 C([O-])(=O)C(=O)CC(O)CP(=O)([O-])O C(=O)([O-])C([N+])CC(O)CP(=O)([O-])O RXN-10829 3-HYDROHYDROXYPHOSPHORYLPYRUVATE CPD-11742 C([O-])(=O)C(=O)C[PH]([O-])=O C([O-])(=O)CC(O)(C([O-])=O)C[PH]([O-])=O RXN-11261 CPD-12213 CPD-12214 C(NC(C=CC1(C=CC(O)=C(O)C=1))=O)CCN(C(C=CC2(C=CC(O)=C(O)C=2))=O)CCCCNC(=O)C=CC3(=CC(O)=C(O)C=C3) COC1(=CC(=CC=C(O)1)C=CC(=O)NCCCN(C(C=CC2(C=C(OC)C(O)=CC=2))=O)CCCCNC(=O)C=CC3(=CC=C(O)C(=C3)OC)) RXN-12652 CPD-13617 CPD-13618 CC1(CCC3(C(C=O)=CC2(CC(C)(C)CC123))) CC1(CCC3(C(C([O-])=O)=CC2(CC(C)(C)CC123))) R311-RXN ACRYLAMIDE ACRYLATE C=CC(=O)N C=CC([O-])=O RXN-7830 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7144 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) CC5(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(C=CC(O)=CC=2))3)C=C(O)C=C([O-])4))))O5) RXN-12199 UTP UMP C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)) C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)) 2.6.1.30-RXN PYRIDOXAMINE PYRIDOXAL CC1(=NC=C(CO)C(C[N+])=C(O)1) CC1(N=CC(=C(C=1O)C=O)CO) RXN-8190 CPD-7852 CPD-7847 CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(CC2(C)C)O)C) CC(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(C(CC2(C)C)O)=O)C) RXN-7686 NARINGENIN-CMPD CPD-431 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) RXN-14750 CPD-15486 CPD-15631 COC2(=CC(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) COC1(=CC=C(C=C1)C3(=CC(=O)C2(=C(C=C(OC)C=C(O)2)O3))) RXN-15090 CPD0-1812 CPD-15977 CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(CCCCCCCC=CCCCCCCCC)=O BENZALDEHYDE-DEHYDROGENASE-NADP+-RXN BENZALDEHYDE BENZOATE C(=O)C1(=CC=CC=C1) C(C1(C=CC=CC=1))([O-])=O RXN-8322 CPD-8091 CPD-2182 CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-11708 DIHYDROXYACETONE GLYCEROL C(C(CO)=O)O C(C(O)CO)O RXN-2945 INDOLE_ACETATE_AUXIN INDOLE-3-ACETYL-LEU C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) CC(C)CC(C(=O)[O-])NC(=O)CC2(C1(=CC=CC=C1NC=2)) RXN-10883 CPD-14966 HYDROXYMUCONATE-SALD [CH](=O)C(C(=O)[O-])=CC=C(O)C([O-])=O [CH](=O)C=CC=C(O)C(=O)[O-] FESGSHTHIO-RXN CPD-11281 CPD-17866 C(SS)C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O C(SS([O-])=O)C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O RXN-10782 CPD-11671 CPD-11674 C(O)CC1(=CNC2(=C1C=C(O)C=C2)) C(O)CC1(=CNC2(=C1C=C(OS(=O)(=O)[O-])C=C2)) RXN-10619 CPD-11404 CPD-11410 C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C=C2)) C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC3(=CC(I)=C(OC2(OC(C([O-])=O)C(O)C(O)C(O)2))C=C3)) 1.1.1.220-RXN 6-LACTOYL-5678-TETRAHYDROPTERIN 6-PYRUVOYL-5678-TETRAHYDROPTERIN CC(O)C(=O)[CH]1(CNC2(N=C(N)NC(=O)C(N1)=2)) CC(=O)C(=O)[CH]1(CNC2(N=C(N)NC(=O)C(N1)=2)) RIBAZOLEPHOSPHAT-RXN ALPHA-RIBAZOLE-5-P ALPHA-RIBAZOLE CC2(C(C)=CC1(N(C=NC=1C=2)C3(C(O)C(O)C(COP([O-])(=O)[O-])O3))) CC2(C(C)=CC1(N(C=NC=1C=2)C3(C(O)C(O)C(CO)O3))) RXN-15608 INDOLE_PYRUVATE CPD-16844 C2(=C(C1(C=CC=CC=1N2))CC(=O)C(=O)[O-]) C5(C=C4(C(NC=C(C1(C(=O)C(O)=C(C(=O)C(O)=1)C2(C3(C(NC=2)=CC=CC=3))))4)=CC=5)) RXN-12529 CPD-211 CPD-13498 C(S)C(C(NCCC(=O)[O-])=O)NC(=O)CCC([N+])C([O-])=O C(S)C(C(NCCC(=O)[O-])=O)NC(=O)CCC(C([O-])=O)NC(=O)C(CS)NC(=O)CCC([N+])C([O-])=O RXN-17154 CPD-18547 CPD-18534 C([O-])(=O)C1(CNC2(=CC=CC=C(N=1)2)) C([O-])(=O)C1(C=NC2(=CC=CC=C(N=1)2)) RXN-16694 CPD-17993 CPD-17992 CC=CC3(C(C)(C(O)=C1(C(=O)C(CO)NC(=O)1))[CH]2([CH](CC(C)CC2)C=C3)) CC=CC3(C(C)(C(O)=C1(C(=O)C(CO)N(C)C(=O)1))[CH]2([CH](CC(C)CC2)C=C3)) 2.4.1.82-RXN CPD-458 CPD-1099 C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(C2O)O)O)O)O)))O C(OC1(C(C(C(C(CO)O1)O)O)O))C2(C(C(C(C(O2)OC3(CO)(C(C(C(CO)O3)O)O))O)O)O) RXN-16489 CPD-17723 CPD-17724 CC(CC([N+])C([O-])=O)CO CC(CC([N+])C([O-])=O)C(O)O RXNQT-4326 CPDQT-413 CPDQT-417 CSCCCCCCC(S)=NO CSCCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) 12-OXOPHYTODIENOATE-REDUCTASE-RXN CPD-730 CPD-729 CCC=CCC1(C(=O)CCC(CCCCCCCC([O-])=O)1) CCC=CCC1(C(=O)C=CC(CCCCCCCC([O-])=O)1) FLAVONE-7-O-BETA-GLUCOSYLTRANSFERASE-RXN 5734-TETRAHYDROXYFLAVONE LUTEOLIN-7-O-BETA-D-GLUCOSIDE C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) C1(C=C(O)C(O)=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) RXN-7141 CPD-3141 CPD-6641 C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) C3(C=C(C2(C(=O)C1(C(O)=CC([O-])=CC=1OC=2)))C(O)=CC(O)=3) RXN1G-472 CPD1G-1346 CPD1G-1346 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC) RXN-12800 CPD-13820 CPD-13821 CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)O)OC)) CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)OC)OC)) 4.1.1.32-RXN OXALACETIC_ACID PHOSPHO-ENOL-PYRUVATE C(C([O-])=O)C(=O)C([O-])=O C=C(OP([O-])([O-])=O)C([O-])=O RXN-11423 CPD-12392 CPD-12393 CSCCCCC#N=O CSCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO RXN66-513 CPD66-77 CPD66-78 CCC=CCC(O)C=CC=CCC=CCC=CC=CC(OO)CCC(=O)[O-] CCC=CCC(O)C=CC=CCC=CC=CC=CC1(OC1CCC(=O)[O-]) RXN-15361 1-O-SINAPOYL-BETA-D-GLUCOSE O-SINAPOYLGLUCARATE COC2(=CC(C=CC(=O)OC1(C(O)C(C(C(O1)CO)O)O))=CC(=C(O)2)OC) COC1(C(O)=C(OC)C=C(C=1)C=CC(=O)OC(C(=O)[O-])C(O)C(O)C(O)C(=O)[O-]) RXN-9889 CPD-10635 CPD-18478 C([O-])(=O)C(Cl)=CC(=C(Cl)C([O-])=O)Cl C([O-])(=O)C(Cl)C1(OC(=O)C(Cl)=C1)Cl RXN-13500 CPD-8250 CPD-14494 CC5(C(C)[CH]4(C(C)(CCC3(C)(C2(C)([CH](C1(C)([CH](C(C)(C)C(O)CC1)CC2))CC=C34)))CC5)) CC5(C(C)[CH]2(C(CO)(CCC3(C)(C1(C)(CC[CH]4(C(C)(C)C(O)CCC(C)([CH]1CC=C23)4))))CC5)) RXN-12024 GLUCOTROPEOLIN CPD-13006 C(O)C2(C(O)C(O)C(O)C(SC(CC1(=CC=CC=C1))=NOS(=O)(=O)[O-])O2) C1(C=CC(=CC=1)CC(=NOS(=O)(=O)[O-])[S-]) RXN-4803 CPD-4663 CPD-4661 C=C(C1(CC2(C(CCC(C(=CC1)2)O)C)C))C C=C(C1(CC2(C(C(CC(C(=CC1)2)O)O)C)C))C RXN-8850 DUMP TMP C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) CC1(=CN(C(=O)NC(=O)1)C2(CC(O)C(COP(=O)([O-])[O-])O2)) RXN-8075 GAP CPD-10807 [CH](=O)C(O)COP(=O)([O-])[O-] C=C(O)[CH]=O RXN-11457 CPD-12430 CPD-12429 CC(CCNC(N)=[N+])C(C(=O)[O-])=O CC(C(C(=O)[O-])[N+])CCNC(=[N+])N RXN-9371 CPD-9978 CPD-16440 CC(CCC=C([CH]=O)C)=C[CH]=O CC1(CC[CH]2(C(=COC(O)[CH]12)C=O)) RXN-14293 CPD-15191 CPD-15192 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=CC(O)=C(N)1)C(=O)[O-]) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=CC(OC)=C(N)1)C(=O)[O-]) RXN-9571 CPD-10198 CPD-10211 CC1(C(=O)C([O-])=C(C)O1) CC1(=C(O)C(O)=C(C)O1) RXN-17070 CPD-18429 CPD-18439 CC2(CCC1(C)(C4(C(O)CC(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(C)(C4(C(OC(=O)C)CC(OC1C=2)C3(OC3)4)(C))) RXN-8444 NICOTINATE_NUCLEOTIDE NIACINE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) C1(=CC=C(C([O-])=O)C=N1) RXN-12599 CPD1F-128 CPD-13539 C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C)CCCC(C)2[CH]3CC4)))) CC1(CCCC2(C3(CCC4(CC(CCC12)3CC4C([O-])=O)))C)C RXN-8028 CPD1F-115 CPD-7414 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC=C1C)(C)C))C)C)C)C)C)C CC(=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCC=C(C)1))C=CC=C(C)C=CC2(C(C)=CCCC(C)(C)2) RXN-11005 CPD-11961 CPD-11962 CC(C(=O)O)CCCC1(C)(CCC2(=C(O1)C(C)=C(C)C(O)=C(C)2)) CC2(=C(C)C1(OC(C)(CCC(=O)O)CCC=1C(C)=C(O)2)) RXN-1406 N-HYDROXYL-TRYPTAMINE INDOLE-3-ACETALDOXIME C2(C=C1(C(=CNC1=CC=2)CCNO)) C(=NO)CC2(=CNC1(=C(C=CC=C1)2)) RXN-8499 CPD-8677 CPD-8681 CCCCCC=CC=CC(CCCCCCCC([O-])=O)OO CCCCCC=CC=C1(C(CCCCCCCC([O-])=O)O1) RXN-3185 2-OXINDOLE-3-ACETYL-ASP 2-OXINDOLE-3-ACETIC-ACID C(NC(C(=O)[O-])CC([O-])=O)(=O)CC1(C(NC2(=CC=CC=C12))=O) C(CC2(C(=O)NC1(=CC=CC=C12)))([O-])=O 1.5.1.11-RXN CPD-309 ARG CC(C([O-])=O)[N+]C(C([O-])=O)CCCNC(N)=[N+] C(NC(N)=[N+])CCC([N+])C(=O)[O-] RXN-10 O-UREIDOHOMOSERINE CANAVANINOSUCCINATE C(CC(C(=O)[O-])[N+])ONC(N)=O C(ONC(=[N+])NC(CC(=O)[O-])C(=O)[O-])CC([N+])C([O-])=O RXN-14922 CPD-15838 CPD-15834 CC(=CCCC(=CCCC(=CCCC1(C)(OC2(C(CC1)=CC(=C(C)C=2C)O)))C)C)C CC(=CCCC(C)=CCCC(=CCCC(C)=CCC1(=C(O)C(C)=C(C)C(O)=C1))C)C RXN-16232 CPD-7391 CPD-17478 C(C1(OC(C(C(C1O)O)O)OC2(C=C(O)C(=CC=2)C(C=CC3(C=CC(=CC=3)O))=O)))O C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C=CC=2C(OO)[CH]3(OC4(C(C(=O)3)=CC=C(O)C=4))) 2-OCTAPRENYL-6-OHPHENOL-METHY-RXN 2-OCTAPRENYL-6-HYDROXYPHENOL 2-OCTAPRENYL-6-METHOXYPHENOL CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C COBALADENOSYLTRANS-RXN COB-I-ALAMIN ADENOSYLCOBALAMIN CC%10(=C(C)C=C9(N8(C%12(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C)(C(CC(N)=O)[CH]%11(C7(C)(C(C)(CC(N)=O)C(CCC(=O)N)C6(C(C)=C5(C(CC(=O)N)(C)C(CCC(N)=O)C4(C=C3(C(C)(C)C(CCC(N)=O)C2(C(C)=C1N([Co----]([N+]=23)([N+]=45)([N+]=67)[N+](=C8)C9=C%10)%11)))))))))C(O)%12)))) CC%15(C=C%13(C(N%12(C%14(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)C2(C4(C)(C(C)(CC(N)=O)C(CCC(=O)N)C3(C(C)=C6(C(CC(=O)N)(C(CCC(N)=O)C5(C=C8(C(C)(C)C(CCC(N)=O)C7(C(C)=C1N2[Co---]([N+]=34)([N+]=56)([N+]=78)(CC9(C(C(O)C(O9)N%10(C=NC%11(C%10=NC=NC=%11N)))O))[N+](=C%12)%13))))C)))))(C))C(O)%14)))=CC(C)=%15)) RXN-12773 CPD-13783 CPD-13784 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(O)C([N+])C(O)3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(O)C([N+](C)C)C(O)3))) RXN-4961 SQUALENE HOPAN-22-OL CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C CC5(C)(CCCC4(C)([CH](CCC2(C)([CH](CC[CH]1(C3(C)(CCC(C(C)(C)O)[CH](CCC(C)12)3)))4))5)) RXN-17305 CPD-18695 CPD-18694 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(=O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) PCP4MONO-RXN PENTACHLOROPHENOL TETRACHLOROHYDROQUINONE C1(C(=C(C([O-])=C(Cl)C(Cl)=1)Cl)Cl)Cl C1(C(=C(C(Cl)=C([O-])C(Cl)=1)Cl)[O-])Cl RXN-10917 CPD-11876 VANILLYL_MANDELATE COC1(=C(O)C=CC(C(O)C=O)=C1) COC1(C(O)=CC=C(C=1)C(O)C(=O)[O-]) RXN0-743 CPD0-181 PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C=NC=C(NC(=O)[O-])1))O2) C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C=NC(C([O-])=O)=C(N)1))O2) RXN-15946 GAP CPD-7643 [CH](=O)C(O)COP(=O)([O-])[O-] C(=O)C1(OC=C(COP([O-])(=O)[O-])C=1) RXN-13855 345-TRIHYDROXY-367-TRIMETHOXYFLAVO CPD-14856 COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(OC)=3)OC)) COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) RXN-8266 CPD1F-461 CPD-8012 CC4(OC(OC2(=C(C1(=CC=C(O)C=C1))OC3(C(C(=O)2)=C(C=C(C=3)[O-])O)))C(C(C4O)O)O) CC1(C(O)C(O)C(O)C(O1)OC4(C(=O)C5(C(O)=CC(OC2(C(C(C(C(O2)CO)O)O)O))=CC(OC(C3(=CC=C(O)C=C3))=4)=5))) 4-NITROPHENOL-2-MONOOXYGENASE-RXN P-NITROPHENOL CPD-158 C1(C=C([O-])C=CC=1[N+](=O)[O-]) C1(=CC(=C(C=C1[N+]([O-])=O)O)O) RXN-6561 2-OXOSUCCINAMATE 2-HYDROXYSUCCINAMATE C(C(N)=O)C(=O)C([O-])=O C(C(C(=O)[O-])O)C(N)=O RXN-14995 CPD0-2463 CPD-15894 C(C1(OC2(C(C1O)OP(O2)([O-])=O)))OP([O-])([O-])=O C(C1(OC(C(C1O)OP([O-])(=O)[O-])O))OP([O-])([O-])=O RXN-1726 CPD-2184 CPD-2185 CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O RXN-11770 CPD-12585 CPD-12750 CC(C)=CCCC(=CCCC(C)=CC(=O)[O-])C CC(CCC1(C(C)(O1)C))=CCCC(=CC(=O)[O-])C RXN-14857 CPD-15777 HMP CC2(N(CC1(C(=NC(=NC=1)C)N))C=CC=C2CCO) CC1(N=C(C(=CN=1)CO)N) RXN-8936 CPD-3402 CPD-9366 COC1(=CC=C2(C(=C1)O[CH]3(C4(C=CC(O)=CC(OC[CH]23)=4)))) COC1(C=C(C(=CC=1)C3(CC2(C(=CC(=CC=2)O)OC3)))O) RXN-9172 CPD-9736 CPD-9737 C=C1(C(C(O)(C(=O)[O-])CC([O-])=O)C1) C=C1(C(C(C(=O)[O-])C(C([O-])=O)O)C1) RXN-14076 CPD-15088 ISOVITEXIN C1(=CC(O)=CC=C1C(=O)CC(=O)C3(=C(O)C=C([O-])C(C2(C(C(C(O)C(O2)CO)O)O))=C(O)3)) C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) DOPAMINE-BETA-MONOOXYGENASE-RXN DOPAMINE NOREPINEPHRINE C(CC1(C=C(C(=CC=1)O)O))[N+] C1(C=C(O)C(=CC=1C(C[N+])O)O) RXN-15964 CPD-17204 CPD-17203 CC(O)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC8(=C6C9(CC7(C(C(C)(C)OC(C)(C)7)C(=O)C(C=C8)=9)))))))) CC(C)=CCOC(C)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC8(=C6C9(CC7(C(C(C)(C)OC(C)(C)7)C(=O)C(C=C8)=9)))))))) RXN-14108 CPD-7260 CPD-15105 C(C4(OC(OC2(=C(C1(C=CC(O)=CC=1))OC3(=CC([O-])=CC(=C(C2=O)3)O)))C(C(O)C4O)O))O C(C4(OC(OC2(=C(C1(C=CC(O)=CC=1))OC3(=CC([O-])=CC(=C(C2=O)3)O)))C(C(O)C4O)OC5(C(C(C(O)C(O5)CO)O)O)))O RXN-11101 CPD-3946 CPD-717 CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-16879 CPD-18198 CPD-18199 C1(=O)(C(N)=C(S)C(=CS)N1) CC(=O)NC1(C(=O)NC(=CS)C(S)=1) 2.3.1.157-RXN GLUCOSAMINE-1P N-ACETYL-D-GLUCOSAMINE-1-P C(O)C1(OC(OP(=O)([O-])[O-])C([N+])C(O)C(O)1) CC(=O)NC1(C(O)C(O)C(CO)OC(OP(=O)([O-])[O-])1) RXN-14442 CPD-7117 CPD-15290 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=C(O)C=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-9009 CPD-9466 CPD-551 C(CP([O-])(O)=O)O [CH](CP([O-])(O)=O)=O RXN-9439 CPD-10077 CPD-7026 COC1(C=CC(=CC=1)C2(C(C4(C(OC=2)=CC(OC3(OC(C(C(C3O)O)O)CO))=C(OC)C=4))=O)) COC1(=CC=C(C=C1)C2(=COC3(C=C(O)C(OC)=CC(C(=O)2)=3))) RXN-16141 CPD-17381 CPD-17392 C=CC(C)(C)C23(CC5(N(C(NC1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C23(CC5(N(C(N(O)C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) RXN-6683 CPD-6362 CPD-6364 C1(C=CC2(NC(=O)C(O)C(C=1)=2)) C1(C=CC2(OC(C(NC(C=1)=2)=O)O)) RXN-13920 SYRINGETIN CPD-14938 COC1(C=C(C=C(OC)C(O)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC1(=CC(=CC(OC)=C(O)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C(OC)=2)=3))) 3-HYDROXYBENZOATE-4-MONOOXYGENASE-RXN 3-HYDROXYBENZOATE 3-4-DIHYDROXYBENZOATE C([O-])(=O)C1(=CC(O)=CC=C1) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] R201-RXN CPD-143 CPD-145 C(O[N+](=O)[O-])C(O[N+]([O-])=O)CO[N+](=O)[O-] C(O[N+](=O)[O-])C(O)CO[N+](=O)[O-] R422-RXN CPD-744 CPD-746 C1(C3(C(=O)C2(CC(CC1C2)(C3)O))) C1(C3(C(=O)OC2(CC(CC1C2)(O)C3))) RXN-16530 CPD-17782 CPD-14096 [CH](=O)CCC(=O)C1(C=CC(O)=NC=1) C1(=C(C(CCC(=O)[O-])=O)C=CC(O)=N1) RXN-7651 CPD-431 5734-TETRAHYDROXYFLAVONE C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) RXN66-25 CPD-4186 CPD-8621 CC(C)CCCC([CH]4(C1(C)([CH](C2([CH](CC1)C3(C)([CH](CC=2)CC(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)CC(O)CC3)))CC4)))C RXN-13980 CPD-14969 CPD-14981 COC1(=CC(=CC=C(O)1)C3(OC4(C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=C(O)C=C(O)C=4))) COC5(C=C(C=CC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(OC)C(O)=CC=2))=3)))C(O)C(O)C(O)4))=O)C=CC(O)=5) RXN-13483 CPD-12358 CPD-14471 C[N+]4(CC(CO)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) C[N+]4(CC(C=O)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) RXN-10710 CPD-11530 CPD-94 COC1(=CC(CCC=O)=CC=C(O)1) COC1(=C(C=CC(=C1)CCCO)O) RXN-14060 CPD-12727 CPD-12728 COC3(C2(=C(C(=O)C=C(C1(C=CC=CC=1))O2)C(O)=CC(O)=3)) COC4(C2(=C(C(=O)C=C(C1(C=CC=CC=1))O2)C(O)=CC(OC3(OC(C([O-])=O)C(O)C(O)C(O)3))=4)) RXN-10833 CPD-11737 CPD-11738 C1(N)(C=CN(C(=O)N=1)C2(OC(C(O)C(O)2)COP([O-])(=O)OP([O-])(=O)C(=O)[O-])) C(O)C(C([O-])=O)OP(=O)(C(=O)[O-])[O-] PANTOTHENATE-KIN-RXN PANTOTHENATE 4-P-PANTOTHENATE CC(C)(CO)C(O)C(=O)NCCC(=O)[O-] CC(C(C(=O)NCCC(=O)[O-])O)(COP([O-])([O-])=O)C LEUKOTRIENE-C4-SYNTHASE-RXN LEUKOTRIENE-C4 CPD-8892 CCCCCC=CCC=CC=CC=CC(SCC(C(=O)NCC([O-])=O)NC(CCC(C(=O)[O-])[N+])=O)C(CCCC([O-])=O)O CCCCCC=CCC=CC=CC=C[CH]1(O[CH]1CCCC(=O)[O-]) NICOTINAMID-RXN NIACINAMIDE NIACINE C1(N=CC(C(=O)N)=CC=1) C1(=CC=C(C([O-])=O)C=N1) TRANS-RXN-171 FE+2 FE+2 [Fe++] [Fe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l)(C=1)C(C([O-])=O)Cl)=O) CC1(=CC(=C(C([O-])=O)Cl)OC(=O)1) RXN-12400 CPD-13378 CPD-13375 C9(C(C(C(C(OCC8(OC(OC3(C(O)C(O)C(OC(COC1(C(C(C(CO1)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))3)OC6(C(O)C(O)C(OC(COC4(C(C(C(CO4)O)O)OC5(C(C(C(C(O5)CO)O)O)O)))6)OC7(C(O)C(O)C(O)OC(CO)7))))C(O)C(O)C(O)8))O9)O)O)O) C1(C(C(C(C(O1)OCC2(OC(C(O)C(O)C(O)2)OC4(C(O)C(O)C(OC(COC3(C(C(C(CO3)O)O)O))4)OC6(C(O)C(O)C(OC(COC5(C(C(C(CO5)O)O)O))6)OC7(C(O)C(O)C(O)OC(CO)7)))))O)O)O) RXN-16741 CPD-18057 CPD-18060 CC=C(CO)C=C(C)C=C(C=CC=C(C(=O)C1(=CC(CCO)NC(=O)1))C)C CC=C(CO)C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(CCO)NC(=O)1)2))C)C RXN-8520 CPD-8709 CPD-8710 CC(=C3(CCC2(C1(C(C(CCC1)(CO)C)CCC2=C3)C)))C CC(=C3(CCC2(C1(C(C(CCC1)(C(O)O)C)CCC2=C3)C)))C RXN0-6733 CPD0-2479 CPD0-2480 CP([O-])(=O)OC1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])[O-])([O-])=O)O)O) CP([O-])(=O)OC1(C(C(C(O1)COP(=O)([O-])[O-])O)O) RXN-15647 MEVALONATE CPD-16873 CC(O)(CCO)CC(=O)[O-] CC(OP(=O)([O-])[O-])(CCO)CC(=O)[O-] RXN-16442 CPD-7851 CPD-17660 CC(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)CC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) RXN-17061 ISOPENICILLIN-N 6-AMINOPENICILLANATE CC1(C)(S[CH]2(C(C(=O)N(C(C(=O)[O-])1)2)NC(=O)CCCC([N+])C(=O)[O-])) CC1(C)(S[CH]2(C([N+])C(=O)N(C(C([O-])=O)1)2)) RXN-1104 CPD-676 FERULIC-ACID C([O-])(=O)C=CC1(C=C(O)C(O)=CC=1) COC1(=CC(C=CC([O-])=O)=CC=C(O)1) RXN-14546 CPD-15419 CPD-15417 CC(C)=CCC1(C(O)=CC=C(C=1)C(NC2(C(=O)OC4(=C(C([O-])=2)C=CC(OC3(OC(C)(C)C(OC)C(O)C(O)3))=C(C)4)))=O) CC(C)=CCC1(C(O)=CC=C(C=1)C(NC2(C(=O)OC4(=C(C([O-])=2)C=CC(OC3(OC(C)(C)C(OC)C(OC(N)=O)C(O)3))=C(C)4)))=O) RXN-7811 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN CPD-7109 CC(CC(C1(C(=CC(=CC=1O)O)O))=O)C CC(=CCC1(=C(C=C(C(=C1O)C(CC(C)C)=O)O)[O-]))C STREPTOMYCIN-6-PHOSPHATASE-RXN CPD-529 STREPTOMYCIN CC3(OC(OC1(C(O)C(OP(=O)([O-])[O-])C(NC(N)=[N+])C(O)C(NC(N)=[N+])1))C(OC2(OC(CO)C(O)C(O)C([N+]C)2))C(O)(C=O)3) CC3(OC(OC1(C(O)C(O)C(NC(N)=[N+])C(O)C(NC(N)=[N+])1))C(OC2(OC(CO)C(O)C(O)C([N+]C)2))C(O)(C=O)3) RXN-13878 CPD-14888 CPD-14864 COC1(C(=CC=C(OC)C(O)=1)C2(OC3(C(C(=O)C=2OC)=C(O)C(OC)=C(OC)C=3))) COC2(C(=CC=C(OC)C(OC1(C(C(C(O)C(O1)CO)O)O))=2)C3(OC4(C(C(=O)C=3OC)=C(O)C(OC)=C(OC)C=4))) R464-RXN CPD-806 CPD-807 CCNC1(N=C(N=C(N)N=1)O) CCNC1(N=C(N=C(N=1)O)O) R6-RXN CPD-17 CPD-19 C1(C(=O)CC(O)CC=1O) CC(CC(CC(=O)[O-])O)=O RXN-113 CPD1F-140 CPD-236 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-8819 2-NITROTOLUENE CPD-111 CC1(=C(C=CC=C1)[N+](=O)[O-]) CC1(=CC=CC(=C1O)O) 3.1.3.46-RXN CPD-535 FRUCTOSE-6P C(C1(OC(C(C1O)O)(CO)OP([O-])([O-])=O))OP(=O)([O-])[O-] C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) RXN-10090 CPD-10836 CPD-10856 CC1(C=CC(Cl)=CC(Cl)=1) CC1(C(O)C(O)C(Cl)=CC(Cl)=1) RXN-15483 CPD-16724 CPD-16725 C(O)C1(=CC(=O)C2(OC(C(=O)1)2)) C1(O)(OCC2(=CC(=O)OC(=C1)2)) ALLANTOATE-DEIMINASE-RXN ALLANTOATE CPD0-2298 C(C(=O)[O-])(NC(=O)N)NC(=O)N C(NC(N)=O)([N+])C(=O)[O-] RXN-17353 CPD-18761 CPD-8906 COC1(=CC(=CCCO)C=CC(=O)1) COC1(=CC(=CC=C(O)1)C4(OC[CH]3(C(C2(C=CC(O)=C(OC)C=2))OC[CH]34))) RXN-11755 CPD-12724 CPD-12725 C1(C=CC(=CC=1)C2(=CC(=O)C3(=C(O2)C=C(O)C(O)=C(O)3))) C(=O)([O-])C1(OC(C(O)C(O)C(O)1)OC4(C(O)=C(O)C3(C(=O)C=C(C2(C=CC=CC=2))OC=3C=4))) RXN-13549 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN CPD-14533 CC(CC(C1(C(=CC(=CC=1O)O)O))=O)C CCC(C)C(=O)C12(C(CCC=C(C)C)(C)C(CC=C(C)C)CC(CC=C(C)C)(C(=O)1)C([O-])=C(CC=C(C)C)C2=O) RXN-13100 CPD-17104 2-FUROATE C(O)(O)C1(OC=CC=1) C(C1(OC=CC=1))([O-])=O RXN-13155 CPD-14151 CPD-1008 CC(C)C1(C=CC=C(O)C(O)=1) CC(C)C(=O)C=CC=C(O)C([O-])=O RXN-13792 CPD-14813 CPD-14814 C=CC3(C(OC=C(C(=O)OC)C(C[CH]2([N+]CCC1(=CC(OC)=C(O)C=C12)))3)O) C=CC3(C(OC=C(C(=O)OC)C(C[CH]2([N+]CCC1(=CC(OC)=C(OC)C=C12)))3)O) RXN-7162 INOSITOL-1456-TETRAKISPHOSPHATE CPD-1107 C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-12065 CPD-13031 PHENYLACETALDOXIME C(=NO)CC1(C=CC=CC=1) C1(C=CC(CC=NO)=CC=1) RXN-7748 CPD-267 CPD-7070 C1(C(=CC=C(C=1)O)CC(C(=O)[O-])NO) C(C(CC1(=CC=C(C=C1)O))N(O)O)([O-])=O RXN-13978 CPD-14969 CPD-14990 COC1(=CC(=CC=C(O)1)C3(OC4(C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=C(O)C=C(O)C=4))) COC1(=CC(=CC=C(O)1)C2(OC5(C(C(=O)C=2OC4(OC(C(O)C(OC(=O)C=CC3(C=CC(O)=CC=3))C(O)4)CO))=C(O)C=C(O)C=5))) RXN-15434 CPD-16677 CPD-15533 CC1(=C(C(OC)=O)C(OC)=CC2(C1=C(O)C3(=C(C=2)C(=O)C4(=C(C(=O)3)C(O)=CC(OC)=C4)))) CC1(=C(C(OC)=O)C(OC)=CC2(C1=C(O)C3(=C(C=2)C(=O)C4(O)(C(O)(C(=O)3)C(=O)C=C(OC)C(O)4)))) RXN-13527 CPD-14514 CPD-14516 CCCC1(CCC(O)C[N+]1) CCCC1(N=CC(O)CC1) RXN-10448 CPD-3486 3-HYDROXYBENZOATE C1(C=C(Cl)C=C(C=1)C(=O)[O-]) C([O-])(=O)C1(=CC(O)=CC=C1) RXN-8014 SINAPALDEHYDE SINAPATE COC1(C=C(C=CC=O)C=C(OC)C(O)=1) COC1(C=C(C=C(OC)C(O)=1)C=CC([O-])=O) 4.2.1.43-RXN CPD-1134 CPD-654 C(O)C(O)CC(=O)C(=O)[O-] [CH](=O)CCC(C([O-])=O)=O RXN-12880 CPD-4754 CPD-13921 C=CC3(CC[CH]2(C1(CCCC(C)(C)[CH]1CC=C2C3)C))C C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)CO)C))C RXN-17587 CPD-19007 CPD-19008 [CH](=O)CSCCS(=O)(=O)[O-] C(CS(=O)(=O)[O-])SCC(=O)[O-] RXN-8243 2-KETO-6-AMINO-CAPROATE 5-AMINOPENTANOATE C(CC(=O)C(=O)[O-])CC[N+] C(CC[N+])CC(=O)[O-] RXN-8212 SIROHYDROCHLORIN CPD-7907 CC2(CC(=O)[O-])(C1(=CC5(=NC(=CC4(NC(C=C3(N=C(C=C(N1)C(CCC(=O)[O-])2)C(CC(=O)[O-])=C(CCC(=O)[O-])3))=C(CCC(=O)[O-])C(CC(=O)[O-])=4))C(C)(CC(=O)[O-])C(CCC(=O)[O-])5))) CC2(CC(=O)N)(C1(=CC5(NC(C=C4(N=C(C=C3(NC(=CC(=N1)C(CCC(=O)[O-])2)C(C)(CC(=O)[O-])C(CCC(=O)[O-])3))C(CC(=O)[O-])=C(CCC(=O)[O-])4))=C(CCC(=O)[O-])C(CC(=O)[O-])=5))) RXN-9031 CPD-9518 CPD-9521 C([O-])(=O)C1(C([N+])C(O)C=CC=1) C(C1(C=CCC(C1[N+])=O))(=O)[O-] RXN1G-810 CPD1G-107 CPD1G-773 CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(O)C(O)C(O)1)OP(=O)([O-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C))=O)C(O)CCCCCCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)2) CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCCCC3(CC(CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)3) RXN-16360 CPD-8912 CPD-17597 COC1(C(O)=CC=C(C=1)CC3(C(CC2(C=C(OC)C(O)=CC=2))C(=O)OC3)) COC4(C(=CC=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=4)O) RXN3O-1983 HOMO-CIT HOMO-CIS-ACONITATE C(C([O-])=O)CC(O)(C([O-])=O)CC([O-])=O C(=O)([O-])C=C(CCC([O-])=O)C(=O)[O-] RXN-12335 CPD-8997 CPD-4888 C=CC(CCC=C(C)C)(O)C C=CC(CCC=C(C)C)=C RXN-14421 CPD-15259 CPD-15261 CC(C)=CC2(N6(C1(C=C(C=CC=1C3(=C([CH](CC(C)(C)OO2)N4(C([CH]5(CCCN(C(=O)C(C3O)4O)5))=O))6))OC))) CC(C)=CCOC4(C2(C1(C=CC(=CC=1N3(C(C=C(C)C)OOC(C)(C)C[CH](C=23)N5(C([CH]6(CCCN(C(=O)C45O)6))=O)))OC))) RXN-13345 CPD-14323 CPD-14318 C2(O)(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC=C5))))) C3(=O)(C(=C2(C(=O)NC1(C(=CC=CC=1)2)))C=C(N3)C4(=CNC5(=C4C=CC=C5))) RXN-16930 CPD-18248 CPD-18249 CC6(OC5(C(=C(O)C4(C(O)=C(C3(C(=O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(=O)C(OC)=3))))C(OC)=CC=4C=5))C(=O)C=6)) CC6(OC5(C(=C(O)C4(C(O)=C(C3(C(=O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(=O)C(OC)=3))))C(OC)=C(O)C=4C=5))C(=O)C=6)) RXN-9867 CPD-10638 2-CL-MUCONATE C([O-])(=O)C(Cl)C1(OC(=O)C=C1) C([O-])(=O)C=CC=C(C([O-])=O)Cl RXN-9993 CPD-10734 CPD-10737 C(O)C(O)C([CH]1(OC(C([O-])=O)(O)CC(C1O)O))O C(O)C(O)C(O)[CH]3(OC(OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)(CC(C3O)O)C([O-])=O) RXN-14874 CPD-15803 CPD-15771 CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(SCCNC(=O)CCNC(C(O)C(C)(C)COP(=O)([O-])OCC(N[a CCC(=O)CC(=O)C1(=C(CC(SCCNC(=O)CCNC(C(O)C(C)(C)COP(=O)([O-])OCC(N[a RXN-16108 CPD-17357 CPD-17360 C=CC(C)(C)C2(=C(C1(=CC=C(O)C(CC=C(C)C)=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) C=CC(C)(C)C3(=C(C2(=CC=C1(C(C=CC(C)(C)O1)=C2N3)))C[CH]4(C(N5(CCC[CH](C(N4)=O)5))=O)) RXN-16865 CPD-18190 CPD-18197 CC(=O)CC1(C(=O)C2(C(O)=C(OC)C=C(OC)C(C(=O)C=1C([O-])=O)=2)) CC3(O)(OC(=O)C2(C(=O)C1(=C(C(O)=C(OC)C=C(OC)1)C(=O)C=2C3))) RXN-12925 CPD-13806 CPD-13951 CCC1(C(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(O)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) CCC1(C(O)(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(O)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) DIOHBUTANONEPSYN-RXN RIBULOSE-5P DIHYDROXY-BUTANONE-P C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O CC(=O)C(O)COP(=O)([O-])[O-] RXN-11439 CPD-12394 CPDQT-411 CSCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO CSCCCCC(=NO)S RXN-16093 CPD-17342 CPD-17343 CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) C=C4([CH]1(C(=O)C6(CC2([CH]1C3(C)([CH](CC2)C(OC(=O)C=C3)(C)C))(C54([CH](C(=O)OC5)C6)))(C))) RXN-17683 CPD-9521 CPD-19102 C(C1(C=CCC(C1[N+])=O))(=O)[O-] C(C1(C=CCC2([CH]1NC3(O)(CC=CC(C([O-])=O)C(N=2)3))))(=O)[O-] RXN-3521 ASCORBATE CPD-318 C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) C(O)C(O)[CH]1(C(O)=C(O)C(=O)O1) RXN-9046 CPD-9523 CPD-9524 CC(C2(CCC(=C1(C(C=C(CC1O)C)2))C))C CC(C3(=C(C(=C2(C1(=C(C=C(C=C1OC2)C)3)))O)O))C 1.13.11.16-RXN 2-3-DIHYDROXYPHENYL-PROPIONATE CPD-157 C(CCC1(C(=C(C=CC=1)O)O))([O-])=O C([O-])(=O)CCC(=O)C=CC=C(C([O-])=O)O RXN-12609 CPD-13575 CPD-13576 CC1(C(=CCOP([O-])(=O)[O-])SC(C(=O)[O-])N=1) CC1(=C(CCOP([O-])(=O)[O-])SC(C(=O)[O-])=N1) RXN-12346 CPD-13324 CPD-10484 C1(N=C2(C(=C(N)N=1)N=CN2C4(C(O)C(O)C(CCC(C3(C=C(C([O-])=O)C=CC=3))=O)O4))) C([O-])(=O)C1(C=CC=C(C=1)C(=O)CCC2(C(O)C(O)C(O)O2)) KYNURENINASE-RXN CPD-14736 ANTHRANILATE C(=O)([O-])C([N+])CC(=O)C1(=C(N)C=CC=C1) C(C1(C(=CC=CC=1)N))(=O)[O-] RXN-13384 CPD-14354 CPD-14355 CC9(C(OC2(CC(OC1(CC(O)C(O)C(C)O1))C(O)C(C)O2))=CC8(C(=C(O)C7(C(=O)C6(OC5(CC(OC4(CC(OC3(CC(O)(C)C(O)C(C)O3))C(O)C(C)O4))C(O)C(C)O5))(C(OC(C(=O)C)=C(O)C(OC)[CH]6CC=7C=8)=O)))C(O)=9)) CC8(C(OC2(OC(C)C(O)C(OC1(OC(C)C(O)C(O)C1))C2))=CC7(C(=C(O)C6(C(=O)C(OC5(OC(C)C(O)C(OC4(OC(C)C(O)C(OC3(OC(C)C(O)C(O)(C)C3))C4))C5))[CH](C(OC)C(=O)C(O)C(=O)C)CC=6C=7))C(O)=8)) RXN-12240 CPD-1041 CPD-1074 C(CC1(=CC=C(C=C1)O))=NO C(CC1(=CC=C(C=C1)O))#N RXN-621 CPD-942 CPD-943 C2(C=CC3(SC1(C=CC=CC=1C(C=2)=3))) C3(C=CC2(=C(C1(C=CC=CC=1S2=O))C=3)) RXN-4206 CPD-4123 CPD-4122 COC1(=CC=C2(C(=C1)O[CH]3([CH]2COC5(=C3C=CC(OC4(OC(COC(CC([O-])=O)=O)C(O)C(O)C(O)4))=C5)))) COC1(=CC=C2(C(=C1)O[CH]3([CH]2COC5(=C3C=CC(OC4(OC(CO)C(O)C(O)C(O)4))=C5)))) PYRIMSYN1-RXN 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE AMINO-HYDROXYMETHYL-METHYL-PYR-P C2([N+]=CN(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))C(N)=2) CC1(N=CC(COP(=O)([O-])[O-])=C(N=1)N) RXN-14318 CPD-15217 GIBBERELLIN C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC=C2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(C=CC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) THI-P-KIN-RXN THIAMINE-P THIAMINE-PYROPHOSPHATE CC1([N+](=CSC(CCOP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) RXN-11263 CPD-11667 CPD-11668 COC1(C(O)=C(O)C=C(C=1)C=CC(=O)NCCCCN(CCCNC(C=CC2(C=C(O)C(O)=C(OC)C=2))=O)C(=O)C=CC3(C=C(O)C(O)=C(OC)C=3)) COC1(C(O)=C(O)C=C(C=1)C=CC(=O)NCCCCN(CCCNC(C=CC2(C=C(OC)C(O)=C(OC)C=2))=O)C(=O)C=CC3(C=C(O)C(O)=C(OC)C=3)) RXN-12654 CPD-13625 CPD-13621 CC1(C(=O)C[CH]3(C21([CH](CC(C)(C)C2)C=C(C([O-])=O)3))) CC1(C(=O)OCC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) RXN-9028 CHORISMATE CPD-9517 C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) C=C(OC1(C=CC=C(C1[N+])C(=O)[O-]))C(=O)[O-] 1.14.13.10-RXN CPD-123 CPD-2301 C1(=CC(O)=NC(O)=C1) C1(C(=C(O)N=C(O)C=1)O) R83-RXN 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP CPD-85 CSCCC(C([O-])=COP([O-])(=O)[O-])=O CSCCC(C([O-])=CO)=O RXN-8196 CPD-7854 CPD-7851 CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(=CCC2(C)C)O)C) CC(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) RXN-14729 GLUCOSAMINATE CPD-15586 C([O-])(=O)C([N+])C(O)C(O)C(O)CO C([O-])(=O)C([N+])C(O)C(O)C(O)COP([O-])(=O)[O-] RXN-5763 CPD-5602 CHOLINE C[N+](C)CCO C(CO)[N+](C)(C)C RXN-16379 CHOLESTEROL CPD-4187 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3(C2=CC=C4(C(C)3CCC(O)C4)))) RXN-14345 CPD-14215 CPD-15229 CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+])C(O)C(O)C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+])C(O)C(OP([O-])(=O)[O-])C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) RXN-13464 CPD-14429 CPD-8097 C2(C=CC1(=CC(O)=C(C=C1O2)OC3(C(C(C(O)C(O3)CO)O)O)))(=O) C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) RXN-11181 CPD-7244 PQQ C([O-])(=O)C1(CC(C(=O)[O-])NC2(=C1C=C(CC([N+])C([O-])=O)C(=O)C(=O)2)) C2(C(=NC3(C(=O)C(=O)C1(C=C(C(=O)[O-])NC=1C(C=2C(=O)[O-])=3)))C(=O)[O-]) DEOXYGUANOSINE-KINASE-RXN DEOXYGUANOSINE DGMP C(O)C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) RXN-9202 CPD-7994 CPD-9779 C[N+]1(CCCC=1) C[N+]1(CCCC1CC(CC([O-])=O)=O) RXN0-962 FRUCTOSELYSINE FRUCTOSELYSINE-6-PHOSPHATE C([N+]CCCCC([N+])C(=O)[O-])C(=O)C(O)C(O)C(O)CO C([N+]CCCCC([N+])C(=O)[O-])C(=O)C(O)C(O)C(O)COP([O-])(=O)[O-] 6.3.3.4-RXN L-N2-2-CARBOXYETHYLARGININE DEOXYAMIDINOPROCLAVAMINATE C(CCC(NCCC(=O)[O-])C(=O)[O-])NC(=[N+])N C(CCC(C(=O)[O-])N1(CCC(=O)1))NC(=[N+])N RXN-16888 CPD-18212 CPD-18207 CC2(C1(C(=O)C3(C(OC=1C=C(OC)C=2)=C(O)C4(C(=O)C([O-])=CC(=O)C(C(O)=3)=4)))) CC2(C1(C(=O)C3(C(OC=1C=C(OC)C=2)=C(O)C4(C(=O)C(OC)=CC(=O)C(C(O)=3)=4)))) RXN-3283 CPD-3061 2-HYDROXYISOFLAVANONE C1(C=C(C=CC=1C3(OC2(=CC(=CC=C2C(C3)=O)O)))O) C3(C(C2(C(=O)C1(=CC=C(C=C1OC(O)2)O)))=CC=C(C=3)O) RXN-3766 CPD-3630 CPD-3629 C3(OC4(=CC(O)=CC=C(C(=O)C(C2(C=C1(OCOC1=CC(O)=2)))3)4)) C3(OC4(=CC(O)=CC=C(C(=O)C(C2(C=C1(OCOC1=CC(O)=2)))=3)4)) RXN-17156 CPD-18549 CPD-18541 CC(C)C1(C(=O)OCC(C(NC(C)C(N(C)C(CS)C(N(C)C(C(=O)OCC(C(NC(C)C(N(C)C(CS)C(N(C)1)=O)=O)=O)NC(C3(C=NC2(=CC=CC=C2N=3)))=O)C(C)C)=O)=O)=O)NC(C5(C=NC4(=CC=CC=C4N=5)))=O) CC(C)C1(C(=O)OCC(C(NC(C)C(N(C)C2(CSSCC(C(N(C)1)=O)N(C)C(C(C)NC(C(COC(C(C(C)C)N(C)C2=O)=O)NC(C4(C=NC3(=CC=CC=C3N=4)))=O)=O)=O))=O)=O)NC(C6(C=NC5(=CC=CC=C5N=6)))=O) RXN-15203 CPD-16181 MANNOSE-1P CC(=O)NC2(C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(CO)OC(O)2) C(O)C1(OC(OP(=O)([O-])[O-])C(O)C(O)C(O)1) 1.5.4.1-RXN A-PYRIMIDODIAZEPINE 6-PYRUVOYL-5678-TETRAHYDROPTERIN CC(=O)C1(CCNC2(=NC(N)=NC(=O)C(N=1)2)) CC(=O)C(=O)[CH]1(CNC2(N=C(N)NC(=O)C(N1)=2)) RXN-15686 CPD-17051 CPD-17052 C(O)C14(SSC2(CC3([CH](N(C(=O)1)2)C(O)C=CC=3))C(=O)N4) CN1(C(=O)C34(SSC(CO)1C(=O)N([CH]2(C(=CC=CC(O)2)C3))4)) TCCOL-RXN 4-TOLUENECARBOXYLATE 4-CARBOXYBENZYL-ALCOHOL CC1(C=CC(=CC=1)C(=O)[O-]) C(C1(=CC=C(C=C1)C([O-])=O))O RXN-12802 CPD-13826 CPD-13825 CC3(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(O)C(O)C(C)O2))C(C)C(O)3) CC3(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(O)3) RXN-4021 CYCLOARTENOL CPD-696 CC(C)=CCCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) RXN-7858 CPD-7170 CPD-7173 CCCCCC1(=CC(O)=C(C(=C1C([O-])=O)O)C2(C=C(CCC2C(C)=C)C)) CCCCCC1(=CC(O)=C(C(=C1)O)C2(C=C(CCC2C(C)=C)C)) RXN-9228 CPD-9859 CPD-9861 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) RXN-12000 CPD-12936 CPD-12937 CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=O CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C([O-])=O ADCLY-RXN 4-AMINO-4-DEOXYCHORISMATE P-AMINO-BENZOATE C=C(C(=O)[O-])OC1(C([N+])C=CC(C([O-])=O)=C1) C(=O)([O-])C1(C=CC(=CC=1)N) RXN-7998 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7384 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(C=CC(=CC=3)O))=4)[O-])[O-]))))OC(C=CC5(C=CC(=CC=5)O))=O PMPOXI-RXN PYRIDOXAMINE-5P PYRIDOXAL_PHOSPHATE CC1(C(=C(C(COP([O-])([O-])=O)=CN=1)C[N+])O) CC1(N=CC(=C(C=1O)C=O)COP(=O)([O-])[O-]) 2.1.1.114-RXN 3-HEXAPRENYL-45-DIHYDROXYBENZOATE 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C RXN-9613 CPD-12575 TREHALOSE C(O)C1(C(O)C(O)C(O)C(O1)OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3))) C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))O RXN1G-470 CPD1G-1345 CPD1G-1345 CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCC3(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C3) CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCC3(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C3) RXN-7143 CPD-3141 CPD-6644 C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) CC(C)=CCC3(=C(C1(=C(OC=C(C1=O)C2(=CC=C(O)C=C2))C=C([O-])3))O) RXN-9588 CPD-1042 CPD-648 C(C(C1(C=CC(=CC=1)O))OC2(OC(C(C(C2O)O)O)CO))#N C1(C=C(O)C=CC=1C(O)C#N) RXN-9887 CPD-10633 CPD-10634 C1(=CC(=O)OC(=C(Cl)C(=O)[O-])1) C(=O)([O-])C=CC(=O)C(Cl)C(=O)[O-] RXN-15332 CPD-16538 CPD-16539 C(OC(=O)CC(=O)O)C7(C(O)C(O)C(O)C(OC6(=C4(C([O+]=C(C(OC2(OC(C(O)C(O)C(OC1(OCC(O)C(O)C(O)1))2)COC(C=CC3(C=CC(O)=CC=3))=O))=C4)C5(=CC(O)=C(O)C=C5))=CC(O)=C6)))O7) COC1(=CC(=CC(OC)=C(O)1)C=CC(=O)OC8(C(OC2(C(OC(C(O)C(O)2)COC(C=CC3(C=CC(O)=CC=3))=O)OC6(C(=[O+]C5(=C(C(OC4(OC(COC(=O)CC(=O)O)C(O)C(O)C(O)4))=CC(O)=C5)C=6))C7(=CC(O)=C(O)C=C7))))OCC(O)C(O)8)) RXN-8077 S-PHOSPHOLACTATE CPD-7601 CC(C(=O)[O-])OP(=O)([O-])[O-] CC(OP(OP(OCC3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))([O-])=O)([O-])=O)C(=O)[O-] RXN-8460 L-DIHYDROXY-PHENYLALANINE CPD-253 C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C(=O)C=C(CC([N+])C(=O)[O-])C=C(C([O-])=O)O STIZOLOBINATE-SYNTHASE-RXN L-DIHYDROXY-PHENYLALANINE CPD-252 C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C(=O)C(CC([N+])C(=O)[O-])=CC=C(C(=O)[O-])O RXN-8295 CPD-8073 CPD-8074 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O RXN-16988 CPD-18312 CPD-18313 C([O-])(=O)C=CC(=O)NCC([N+])C(N)=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP([O-])(=O)OC(=O)C=CC(=O)NCC([N+])C(N)=O CHLOROMUCISOM-RXN 25-DICHLORO-CISCIS-MUCONATE TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E C([O-])(=O)C(Cl)=CC=C(C(=O)[O-])Cl C1(=C(Cl)C(=O)OC(=CC(=O)[O-])1) RXN-6524 CPD-10332 CPD-6203 C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(CO)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OCC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN0-6710 CPD0-2463 RIBOSE-15-BISPHOSPHATE C(C1(OC2(C(C1O)OP(O2)([O-])=O)))OP([O-])([O-])=O C(C1(OC(C(C1O)O)OP([O-])([O-])=O))OP([O-])([O-])=O RXN-9577 CPD-10198 CPD-10216 CC1(C(=O)C([O-])=C(C)O1) CC2(OC(C)=C(OC1(C(O)C(O)C(O)C(CO)O1))C(=O)2) 1.1.1.64-RXN TESTOSTERONE ANDROST4ENE CC34([CH]2([CH]([CH]1(C(C)(C(O)CC1)CC2))CCC3=CC(=O)CC4)) CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) RXN-11007 CPD-11963 CPD-11964 C(NO)CCC[N+] C([N+])CCCN(O)C(=O)CCC(=O)[O-] RXN-10999 CPD-11953 CPD-11959 C([N+])CCCCNO CC(N(CCCCC[N+])O)=O HYDROXY-MANDELATE-RACEMASE-RXN CPD-106 CPD-105 C(=O)([O-])C(C1(C=CC(=CC=1)O))O C([O-])(=O)C(C1(=CC=C(C=C1)O))O RXN-13054 CPD-961 CPD-14069 CC(=O)N(O)CCCCC([N+])C(=O)[O-] CC(=O)N(CCCCC(NC(CC(C(=O)[O-])(O)CC([O-])=O)=O)C(=O)[O-])O RXN-11689 CPD-11799 CPD-380 C(=O)([O-])C(O)CS(=O)(=O)[O-] C(=O)([O-])C(=O)CS(=O)(=O)[O-] RXN-14403 CPD-15253 CPD-15255 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OC1(C(O)C(OP([O-])(=O)[O-])C(O)C(O)C(O)1))([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C RXN-8838 CPD-9160 CPD-9162 C([O-])(=O)C(Cl)=CC=C(C([O-])=O)N C(C(=CC=C(O)C(=O)[O-])Cl)(=O)[O-] RXN-15067 CPD-8291 CPD-8355 CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(OCC[N+])([O-])=O)=O CCCCCCCCC=CCCCCCCCC(OCC(O)COP([O-])(=O)OCC[N+])=O RXN-16748 CPD-18063 CPD-18062 C([N+])C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) C([N+])C(O)[CH]3(OC(C([O-])=O)(OP(OCC1(C(O)C(O)C(O1)N2(C(N=C(N)C=C2)=O)))([O-])=O)CC(C3O)O) RXN-13626 CPD-14625 CPD-14627 CCC1(OC(=O)C=CC=CC=CCC(O)CC(O)C=CCC(O)C(C)C(O)CCC1) CCC1(OC(=O)C=CC=CC=CCC(O)CC(O)C=CCC(=O)C(C)C(O)CCC1) RXN-4509 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN CPD-4403 C4(=CC3([CH]2(OC1(C(=CC=C(O)C=1)C(O)2COC=3C=C(O)4)))) CC(C)=CCC4(C3(=C([CH]2(OC1(C(=CC=C(O)C=1)C(O)2CO3)))C=CC(O)=4)) RXN-8360 CPD-8157 CPD-8158 CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C RXN-1404 INDOLEYL-CPD INDOLE_ACETATE_AUXIN C2(NC1(C=CC=CC=1C(CC#N)=2)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) 6-BETA-HYDROXYHYOSCYAMINE-EPOXIDASE-RXN CPD-2202 SCOPOLAMINE C[N+]1(C2(C(O)CC1CC(C2)OC(=O)C(CO)C3(C=CC=CC=3))) CN2(C3(CC(OC(C(C1(=CC=CC=C1))CO)=O)CC2C4(OC34))) UDPMANNACADEHYDROG-RXN UDP-MANNAC UDP-MANNACA CC(=O)NC3(C(O)C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))3) CC(=O)NC1(C(O)C(C(C([O-])=O)OC1OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3)))O) RXN-8612 NAPHTHALENE-12-DIOL CPDN-384 C1(C=CC2(=C(C=1)C=CC(O)=C2O)) C(=O)([O-])C1(O)(C=CC2(C(O1)=CC=CC=2)) RXN-15595 CPD-16829 CPD-16830 CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(O)(COC)C2=C3))) CC(C)C1(C(=O)C(C)[CH]3(C=1CC(O)C(C)[CH]2(CCC(O)(COC)C2=C3))) RXN-9170 CPD-9734 CPD-9735 C=C=CC(=O)C(=O)[O-] C=C1(CC(C(C([O-])=O)=O)1) RXN-15044 DIHYDROXY-ACETONE-PHOSPHATE CPD-15924 C(C(=O)CO)OP([O-])([O-])=O CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)=O RXN-13919 SYRINGETIN CPD-14940 COC1(C=C(C=C(OC)C(O)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC1(C=C(O)C2(C(=O)C(O)=C(OC(C=1)=2)C3(=CC(OC)=C(O)C(OC)=C3))) ARYLFORMAMIDASE-RXN N-FORMYLKYNURENINE CPD-14736 [CH](=O)NC1(C=CC=CC=1C(=O)CC([N+])C(=O)[O-]) C(=O)([O-])C([N+])CC(=O)C1(=C(N)C=CC=C1) CHD-RXN CHOLINE BETAINE_ALDEHYDE C(CO)[N+](C)(C)C C[N+](C)(C[CH]=O)C ERYTH4PDEHYDROG-RXN ERYTHROSE-4P ERYTHRONATE-4P [CH](C(C(COP([O-])([O-])=O)O)O)=O C(OP(=O)([O-])[O-])C(C(C([O-])=O)O)O RXN-9908 CPD-10654 CPD-10659 CC1(C=CC=C(Cl)C=1) C(O)C1(C=CC=C(Cl)C=1) RXN-14851 CPD-15765 CPD-15528 CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)O)O))[N+](C)C))O)=O)O))=O)))O CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)OC7(CCC(C(C)O7)O))O))[N+](C)C))O)=O)O))=O)))O RXN-9007 CPD-9464 CPD-9467 CC7(CCC6(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)OC5(C(C(C(C(CO)O5)O)O)O))O))C))C))C6C7)C)C(=O)OC8(C(C(C(C(CO)O8)O)O)O))C CC8(CCC7(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])OC5(C(C(C(C(CO)O5)O)O)O))OC6(C(C(C(C(CO)O6)O)O)O))O))C))C))C7C8)C)C(=O)OC9(C(C(C(C(CO)O9)O)O)O))C RXN-13922 CPD-14942 CPD-14943 COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(=CC(O)=C(O)C(O)=C3))) COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(C=C(OC)C(O)=C(O)C=3))) RXN0-3521 UDP-L-ARA4-FORMYL-N CPD0-888 C3(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(O)C(O)C3N[CH]=O) CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP([O-])(=O)OC1(C(C(O)C(N[CH]=O)CO1)O))C)C)C)C)C)C)C RXN-16143 CPD-17395 CPD-17390 C=CC(C)(C)C23(CC5(N(C(=[N+]([O-])C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)=C1)2)=CC3(=CNC=N3))N(O)C4(C=CC=CC=45)) RXN-15109 CPD-13832 CPD-15998 CCC1(C(O)(C)C=CC(C(C)CC(C)C(C(C(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CC1(C(C=CC(O)(C)[CH](C(O)C)OC(=O)C(C)C(C(C)C1)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) RXN-6685 CPD-13811 CPD-13812 C1(C=C3(C(=CC=1)OC(OC2(OC(CO)C(O)C(O)C(O)2))C(=O)N(O)3)) C1(C=C3(C(=CC(O)=1)OC(OC2(OC(CO)C(O)C(O)C(O)2))C(=O)N(O)3)) RXN-7653 CPD-6994 5734-TETRAHYDROXYFLAVONE C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) PYRIMSYN3-RXN AMINO-HYDROXYMETHYL-METHYL-PYR-P AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP CC1(N=CC(COP(=O)([O-])[O-])=C(N=1)N) CC1(N=C(N)C(=CN=1)COP(OP([O-])([O-])=O)([O-])=O) RXN-8765 CPD-9044 CPD-9043 CC8(CCC([O-])=O)(C(CC([O-])=O)[CH]5([N+]2(=C(C=C1(C(CCC([O-])=O)=C(CC(=O)[O-])C3(C)(N1[Co--]72([N+]4(C(C3)=C(C(C)(CC([O-])=O)C=4C=C6(C(C(C5(C)N67)(C)CC([O-])=O)CCC(=O)[O-]))CCC([O-])=O)))))8))) CC8(CCC([O-])=O)(C(CC([O-])=O)=C5([N+]2(=C(CC1(C(CCC([O-])=O)=C(CC(=O)[O-])C3(C)([N+]=1[Co--]72([N+]4(C(C3)=C(C(C)(CC([O-])=O)C=4C=C6(C(C(C5(C)N67)(C)CC([O-])=O)CCC(=O)[O-]))CCC([O-])=O)))))8))) RXN-10011 CPD-10767 CPD-10768 CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC3(=CC=C(CC(C(C(COP([O-])(=O)[O-])O)O)O)C=C3) CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC3(=CC=C(CC(C(C(CO)O)O)O)C=C3) RXN-9061 CPD-9534 CPD-5741 CC(C)=CCC1(C([O-])=CC=C4(C=1O[CH]3(COC2(C=C(C(=CC=2[CH]3C4=O)OC)OC)))) C=C(C)C1(CC2(C(O1)=CC=C5(C=2O[CH]4(COC3(C=C(C(=CC=3[CH]4C5=O)OC)OC))))) PGLYCDEHYDROG-RXN G3P 3-P-HYDROXYPYRUVATE C(OP(=O)([O-])[O-])C(O)C(=O)[O-] C(OP([O-])(=O)[O-])C(=O)C(=O)[O-] RXN-14440 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-15289 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=CC(O)=CC=3))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-14415 CPD-15262 CPD-15266 CC(C)=CCC2(=C(C1(=CC=C(OC)C=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) CC(C)=CC1(N4([CH](CC3(=C1NC2(C=C(C=CC=23)OC)))C(N5([CH](C4=O)CCC5))=O)) RXN-8983 CPD-9425 CPD-9426 CCCC1([N+]CCCC1) CCCC1([N+](CCCC1)C) RXN-11965 CPD-158 HYDROXYBENZOQUINONE C1(=CC(=C(C=C1[N+]([O-])=O)O)O) C1(=CC(=O)C([O-])=CC(=O)1) RXN-8747 DIETHYLPHOSPHATE CPD-8978 CCOP(=O)([O-])OCC CCOP([O-])(=O)[O-] RXN-11386 CPD-460 CPD-12352 CC(C)=CCC1(=CC=CC2(=C1C(=CN2)CC([N+])C(=O)[O-])) CC(C)=CCC1(=CC=CC2(=C1C(=CN2)CC(NC)C(=O)[O-])) RXN-4002 CPD-3942 CPD-3944 C4(OC5(=CC1(=C(C2(C(O1)C3(C=CC(O)=CC(OC2)=3))(O))C=C(O4)5))) COC5(C=CC4(C1(C(C2(=C(O1)C=C3(OCOC(=C2)3)))(O)COC=4C=5))) RXN-8738 CPD-8961 CPD-8962 COC1(=CC(=CC(OC)=C(OC)1)C2([CH]5(C(=O)OC[CH](CC4(=C2C=C3(C(OCO3)=C(OC)4)))5))) COC1(=CC(=CC(OC)=C(OC)1)C2([CH]5(C(=O)OC[CH](C(O)C4(=C2C=C3(C(OCO3)=C(OC)4)))5))) RXN-9802 16-HYDROXYPALMITATE CPD-10512 C(CCCCCCCCCCCCCCC([O-])=O)O C(=O)CCCCCCCCCCCCCCC(=O)[O-] RXN-10831 CPD-11744 CPD-11743 C([O-])(=O)C(C(O)C([O-])=O)C[PH]([O-])=O C([O-])(=O)C(=O)CC[PH]([O-])=O RXN-16074 CPD-17318 CPD-17317 CC1(C(O)=C(C)C(O)=C(C(=O)[O-])C(CO)=1) CC2(=C1(C(C(=O)OC1)=C(O)C(C)=C(O)2)) RXN-14637 ANILINE CPD-15475 C1(C=CC(N)=CC=1) C(CCC(C(=O)[O-])[N+])(NC1(=CC=CC=C1))=O RXN-14680 CPD-15500 CPD-15505 CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) CC(CCCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) RXN-9491 CPD-10174 CPD-10171 C(O)CC(C1(C(O)=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO C(O)CC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) RXN-17285 CPD-18687 CPD-18686 CC4(C(O)C(O)C(O)C(OC3(C(O)C(OC2(C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))OC(C)C(O)2))OC(C)C(O)3))O4) CC4(C(O)C(O)C(OC)C(OC3(C(O)C(OC2(C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))OC(C)C(O)2))OC(C)C(O)3))O4) RXN-17293 CPD-18617 CPD-18688 CC2(C(O)C(O)C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))O2) CC3(C(O)C(O)C(O)C(OC2(C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))OC(C)C(O)2))O3) RXN-14014 DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE CPD-14443 C1(CC(=NC(C1)C([O-])=O)C([O-])=O) C1(C(O)CC(=NC1C([O-])=O)C([O-])=O) RXN-9303 CPD-9906 CPD-9908 CC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)C RXN-4724 CPD-332 CPD-4615 CC(CO)CCNC2(=NC=NC1(=C(N=CN1)2)) CC(CCNC1(C2(=C(N=CN=1)N=CN2C3(C(C(C(C(O3)CO)O)O)O))))CO RXN66-321 CPD-4186 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL CC(C)CCCC([CH]4(C1(C)([CH](C2([CH](CC1)C3(C)([CH](CC=2)CC(O)CC3)))CC4)))C CC(C)=CCCC(C)[CH]1(CC[CH]3(C(C)1CC[CH]2(C4(C)([CH](CC=C23)CC(O)CC4)))) RXN-12697 CPD-13686 CPD-13687 C2(C=CC3(=C(OC1(OC(C(C(C1O)O)O)CO))C=CC=C(C=2)3)) C2(C=CC3(=C(OC1(OC(C(C(C1O)O)O)COC(=O)CC(=O)[O-]))C=CC=C(C=2)3)) RXN-10067 CPD-499 CPD-10818 CC(O)(CCOP(=O)([O-])[O-])CC(=O)[O-] C=C(CCOP(=O)([O-])[O-])C RXN-13801 LUTEOLIN-7-O-BETA-D-GLUCOSIDE CPD-14825 C1(C=C(O)C(O)=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) C1(C=C(O)C(O)=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC5(OC(COC4(OC(CO)C(O)C(O)C(O)4))C(O)C(O)C(O)5)))) RXN-9017 ORCINOL-CPD CPD-9501 CC1(C=C(C=C(C=1)O)O) CC1(C=C(C=C(C=1)OC)O) RXN-8173 ALLYSINE CPD-7682 [CH](=O)CCCC([N+])C(=O)[O-] C(C1(CCCC=N1))([O-])=O 2.1.1.110-RXN STERIGMATOCYSTIN CPD-7157 COC5(C=C2(C([CH]1([CH](OC=C1)O2))=C4(OC3(C(=C(C=CC=3)O)C(=O)C4=5)))) COC5(=C1(C(OC4(C(C1=O)=C(C=C2(C([CH]3([CH](O2)OC=C3))=4))OC))=CC=C5)) RXN-7984 CPD1F-133 CPD1F-131 CC(=CC=CC=C(C=CC=C(C)C=CC12(C(C)(C)CC(O)CC(O1)(C)2))C)C=CC=C(C)C=CC34(C(C)(C)CC(O)CC(O3)(C)4) CC(=CC=CC=C(C=CC=C(C=CC12(C(CC(CC1(C)O2)O)(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C RXN-10823 CPD-11726 CPD-11727 C(=O)CCS(=O)([O-])=O C([O-])(=O)CCS(=O)([O-])=O SHIKIMATE-KINASE-RXN SHIKIMATE SHIKIMATE-5P C1(=C(CC(C(O)C(O)1)O)C(=O)[O-]) C(=O)([O-])C1(=CC(OP(=O)([O-])[O-])C(O)C(O)C1) RXN-14317 CPD1F-140 CPD-15217 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC=C2)([CH](CC3)4)5)(C)))C([O-])=O))) VCREDCHLOR-RXN VINYL-CHLORIDE ETHYLENE-CMPD C=CCl C=C LINA1-RXN GAMMA-HCH GAMMA-PENTACHLOROCYCLOHEXANE C1(Cl)(C(C(C(Cl)C(C(Cl)1)Cl)Cl)Cl) C1(=C(C(C(Cl)C(Cl)C1Cl)Cl)Cl) RXN-10778 SEROTONIN 5-HYDROXYINDOLE_ACETALDEHYDE C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) C1(NC2(C(C(CC=O)=1)=CC(=CC=2)O)) RXN-1102 COUMARYL-ALCOHOL COUMARALDEHYDE C(=CC1(=CC=C(O)C=C1))CO C(=O)C=CC1(C=CC(O)=CC=1) RXN-3945 ALPHA-AMINOPHENYL-GLYOXYLATE ANTHRANILATE C1(C=CC(N)=C(C=1)C(=O)C(=O)[O-]) C(C1(C(=CC=CC=1)N))(=O)[O-] RXN-10103 CPD-18473 CPD-10841 CC1(C(OC(Cl)(C=1)C(C([O-])=O)Cl)=O) CC(C([O-])=O)=CC(Cl)=C(C([O-])=O)Cl RXNQT-4354 CPDQT-428 CPDQT-423 C2(C=CC1(=C(C(CO)=CN1)C=2)) COC(=O)C1(C2(=C(NC=1)C=CC=C2)) RXN-9234 CPD-9865 CPD-9869 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C)C)C)C)C RXN-15749 CPD-16970 CPD-16971 CC2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC5(O)(C6(C(N4(C(NC(C)C(=O)4)5))=CC=CC=6))) CC1(C(=O)N6(C(N1)C3(CC4(N2(C(=O)C5(C(N=C2C(O3)(NC(=O)4)C)=CC=CC=5))))C7(C6=CC=CC=7))) RXN-11583 CPD-12571 CPD-12572 COC1(C=C(C=C(O)C(O)=1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) COC1(C=C(C=C(OC)C(O)=1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) N6-HYDROXYLYSINE-O-ACETYLTRANSFERASE-RXN CPD-265 CPD-961 C(CCCC([N+])C(=O)[O-])NO CC(=O)N(O)CCCCC([N+])C(=O)[O-] 2.3.1.103-RXN 1-O-SINAPOYL-BETA-D-GLUCOSE 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE COC2(=CC(C=CC(=O)OC1(C(O)C(C(C(O1)CO)O)O))=CC(=C(O)2)OC) COC3(=CC(C=CC(OC2(C(OC(C=CC1(=CC(OC)=C(C(OC)=C1)O))=O)OC(CO)C(C2O)O))=O)=CC(OC)=C(O)3) RXN-10092 CPD-10838 CPD-10839 CC1(C=CC(Cl)=C(Cl)C=1) CC1(C(O)C(O)C(Cl)=C(Cl)C=1) RXN-17351 CONIFERYL-ALCOHOL CPD-18761 COC1(=CC(C=CCO)=CC=C(O)1) COC1(=CC(=CCCO)C=CC(=O)1) RXN-5111 CPD-4402 CPD-4885 C1(=C(O)C=C2(C(=C1)[CH]3([CH](O2)C4(=C(OC3)C=C(O)C=C4)))) CC(=CCC4(=C3(O[CH]2([CH](COC1(C=C(O)C=CC=12))C3=CC=C(O)4))))C ISOFLAVONE-2-HYDROXYLASE-RXN FORMONONETIN 2-HYDROXYFORMONONETIN COC1(=CC=C(C=C1)C3(=COC2(C(=CC=C(O)C=2)C3=O))) COC3(=CC(O)=C(C2(C(C1(=C(C=C(C=C1)O)OC=2))=O))C=C3) RXN-13942 CPD-14961 CPD-14962 COC1(C=CC(=CC=1)C2(OC4(C(C(=O)C=2OC3(OC(C(O)C(O)C(O)3)CO))=C(O)C=C(O)C=4))) CC5(OC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(OC)=CC=2))=3)))C(O)C(O)C(O)4))C(O)C(O)C(O)5) RXNQT-4309 CPDQT-340 CPDQT-341 CSCCCCC([N+])C(=O)[O-] CSCCCCC=NO RXN-10125 CPD-10870 CPD-9152 C1(=C(Cl)C=CC(=C1)O) C1(C=C(C(=CC=1Cl)O)O) RXN-12135 CPD-13086 CPD-13087 CCCCCC(O)C(O)CC=CCCCCCCCC(=O)[O-] CC(O)CCCC(O)C(O)CC=CCCCCCCCC(=O)[O-] RXN-8871 COUMARATE 4-HYDROXYBENZALDEHYDE C(=O)([O-])C=CC1(=CC=C(O)C=C1) [CH](C1(C=CC(O)=CC=1))=O 6-METHYLSALICYLATE-DECARBOXYLASE-RXN CPD-637 CPD-112 CC1(C(=C(C=CC=1)O)C([O-])=O) CC1(=CC=CC(=C1)O) RXN-13790 DEACETYLISOIPECOSIDE CPD-14812 C=C[CH]3(C(OC=C(C(=O)OC)[CH](C[CH]2([N+]CCC1(C=C(C(O)=CC=12)O)))3)OC4(C(O)C(C(O)C(CO)O4)O)) C=CC3(C(OC=C(C(=O)OC)C(C[CH]2([N+]CCC1(=CC(OC)=C(O)C=C12)))3)OC4(OC(CO)C(O)C(O)C(O)4)) RXN-13976 CPD-8004 CPD-14969 COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C([O-])=2)=C(O)C=C(O)C=3))) COC1(=CC(=CC=C(O)1)C3(OC4(C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=C(O)C=C(O)C=4))) RXN-7746 METHYLOXALO-ACETATE 2-OXOBUTANOATE CC(C(=O)[O-])C(=O)C(=O)[O-] CCC(=O)C(=O)[O-] RXN-12063 CPD-13027 INDOLE-3-ACETALDOXIME C2(NC1(C=CC=CC=1C(CC(N(O)O)C(=O)[O-])=2)) C(=NO)CC2(=CNC1(=C(C=CC=C1)2)) RXN-14149 CPD-1133 CPD-15127 C1(C(C(C(C(C1=O)=O)O)O)O) C(C(=O)[O-])C(O)C(O)C(O)C=O RXN-15379 CPD-4753 CPD-16610 C=CC3(CC[CH]2(C1(CCCC(C)([CH]1CCC2=C3)C)C))C C=CC3(CC[CH]2(C1(CCC(O)C(C)([CH]1CCC2=C3)C)C))C 2.4.1.121-RXN INDOLE_ACETATE_AUXIN CPD-1102 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C3(=C(CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) RXN-15124 2-AMINOACRYLATE CPD-16015 C=C(N)C(=O)[O-] CC(=N)C(=O)[O-] RXN-13521 CPD-14508 CPD-14505 C=C1(CC25(CC(O)1CCC(C4(C(CC2)C(C(OC3(OC(CO)C(O)C(O)C(O)3))=O)(C)CCC4)C)5)) C=C2(CC36(CC(OC1(OC(CO)C(O)C(O)C(O)1))2CCC(C5(C(CC3)C(C(OC4(OC(CO)C(O)C(O)C(O)4))=O)(C)CCC5)C)6)) RXN-4513 CPD-4404 CPD-4407 CC(C)=CCC4(=CC3([CH]2(OC1(C(=CC=C(O)C=1)C(O)2COC=3C=C(O)4)))) C=C(C)C1(CC2(=C(O1)C=C3(OCC4(O)(C5(C=CC(O)=CC(O[CH](C(=C2)3)4)=5))))) RXN-8012 CPD-7389 CPD-7392 C1(=CC(O)=C(O)C=C1C=C2(C(=O)C3(=CC=C(O)C=C(O2)3))) C(O)C4(C(O)C(O)C(O)C(OC2(C=CC3(C(C(=CC1(=CC=C(O)C(O)=C1))OC(C=2)=3)=O)))O4) HISTAMINOTRANS-RXN IMIDAZOLE-ACETOL-P L-HISTIDINOL-P C1(NC=NC=1CC(COP([O-])(=O)[O-])=O) C1(NC=NC=1CC(COP([O-])(=O)[O-])[N+]) CATECHOL-12-DIOXYGENASE-RXN CATECHOL CIS-CIS-MUCONATE C1(C=CC(=C(C=1)O)O) [CH]([CH]=CC([O-])=O)=[CH]C([O-])=O RXN-12882 CPD-13922 CPD-13923 C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)C=O)C))C C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)C([O-])=O)C))C RXN-9050 CPD-9528 CPD-9529 CC(C3(=C(C(=C2(C1(=C(C=C(C=C1OC2)C)3)))O)OC))C CC(C2(=C(C(=C(C1(=C(C=C(C=C1O)C)2))C=O)O)OC))C RXN-15386 CPD-16621 CPD-16622 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CC(O)C(CC3)4C)C)5C)(C)C)O)C))))C CC3(C[CH]4(C26(OC(C[CH]5(C1(CCC(C([CH]1CCC(C2(CC(O)C(C)(CC3)4)C)5C)(C)C)O)C))6)))C RXN-11071 N-ACETYL-5-METHOXY-TRYPTAMINE CPD-12022 CC(=O)NCCC2(=CNC1(=C(C=C(OC)C=C1)2)) CC(=O)NCCC(=O)C1(C=C(OC)C=CC(NC=O)=1) RXN-10903 CPD-11872 CPD-11880 COC1(=CC=CC=C1OC(CO)C(=O)C2(C=C(OC)C(O)=CC=2)) COC1(C(O)=CC=C(C(=O)C(SCC(NC(CCC(C([O-])=O)[N+])=O)C(=O)NCC([O-])=O)CO)C=1) RXN1F-143 CPD1F-95 CPD-695 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) H2PTERIDINEPYROPHOSPHOKIN-RXN AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE DIHYDROPTERIN-CH2OH-PP C(O)C2(=NC1(C(=O)NC(N)=NC=1NC2)) C2(C(COP(=O)([O-])OP(=O)([O-])[O-])=NC1(C(=O)NC(N)=NC=1N2)) RXN-15414 CPD-14873 CPD-14875 C(=O)([O-])C1(C=C(N)C(O)=CC=1) CC(=O)NC(C([O-])=O)CSC1(=C(N)C(=O)C=C2(C1=NC3(C(O2)=CC=C(C([O-])=O)C=3))) RXN-8944 CPD-9374 CPD-665 CC([N+])CO CC[CH]=O RXN-17585 CPD-19005 CPD-19007 C(O)CSCCS(=O)(=O)[O-] [CH](=O)CSCCS(=O)(=O)[O-] RXN-8214 CPD-7850 CPD-7860 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) RXN-14160 L-1-GLYCEROPHOSPHORYLETHANOL-AMINE ETHANOL-AMINE C(OP([O-])(OCC(CO)O)=O)C[N+] C(CO)[N+] RXN-17051 CPD-18418 CPD-18422 CC2(C(=O)C(O)C1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-14423 CPD-11941 CPD-11945 C1(C=C(C(O)=CC=1C2(OC3(C(C(C2)O)=C(O)C=C(O)C=3)))O) C3(=C(C2(=[O+]C1(=CC(=CC(=C1C=C2)O)O)))C=C(O)C(=C3)O) HOMOSERKIN-RXN HOMO-SER O-PHOSPHO-L-HOMOSERINE C(CO)C([N+])C([O-])=O C(COP([O-])(=O)[O-])C([N+])C([O-])=O RXN-10031 CPD-10791 CPD-10792 CC(=O)C(O)C(O)C(=O)COP([O-])(=O)[O-] CC(=O)C(O)C(O)CC([N+])C([O-])=O AMACETOXID-RXN AMINO-ACETONE METHYL-GLYOXAL CC(C[N+])=O CC([CH]=O)=O RXN-14872 CPD-15798 CPD-15800 COC3(=C(OC)C=CC(CC1([N+]CCC2(C1=CC(=C(OC)C=2)OC)))=C3) COC3(=C(OC)C=CC(CC1(NC=CC2(C1=CC(=C(OC)C=2)OC)))=C3) RXN-91 CONIFERYL-ALDEHYDE CPD-81 COC1(=CC(C=CC=O)=CC=C(O)1) COC1(=C(C=CC(=C1)C=CC=O)OC2(C(C(C(C(O2)CO)O)O)O)) 4.1.1.86-RXN CPD-470 CPD-313 C(CC(C([O-])=O)[N+])[N+] C(CC[N+])[N+] RXN-17558 CPD-623 CPD-8130 C1(C=C(O)C=C(O)C=1) C1(C=C(C(=CC(O)=1)O)O) RXN-9476 CPD-10160 CPD-10158 CC2(C1(C=CCCC(C)1CCC2)) CC2(C1(O)(CCCCC(C)1CCC2)) RXN-13208 CPD-14189 CPD-14185 C(O)C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(O)C(OC1(C(O)C(O)C(COP(=O)([O-])[O-])O1))2))O3) C(O)C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(O)C(OC1(C(O)C(O)C(CO)O1))2))O3) RXN-16091 CPD-17340 CPD-17341 CC(=O)OC2(C4(CC35([CH](CC(C)(C1([CH](C(=O)OC1)2)3)C(=O)4)C6(C)([CH](CC5)C(OC(=O)C=C6)(C)C)))(C)) CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C=C1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) RXN-6724 BENZYL-ALCOHOL CPD-6443 C(C1(C=CC=CC=1))O C(C1(=CC=CC=C1))(=O)OCC2(C=CC=CC=2) RXN-4230 CPD-709 CPD-3946 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) 4OHBENZOATE-OCTAPRENYLTRANSFER-RXN OCTAPRENYL-DIPHOSPHATE 3-OCTAPRENYL-4-HYDROXYBENZOATE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-] CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C RXN-4204 CPD-4122 CPD-4123 COC1(=CC=C2(C(=C1)O[CH]3([CH]2COC5(=C3C=CC(OC4(OC(CO)C(O)C(O)C(O)4))=C5)))) COC1(=CC=C2(C(=C1)O[CH]3([CH]2COC5(=C3C=CC(OC4(OC(COC(CC([O-])=O)=O)C(O)C(O)C(O)4))=C5)))) RXN-15523 334578-HEXAHYDROXYFLAVONE CPD-16762 C1(C=C(C(=CC=1C3(=C(C(C2(=C(C=C(C(=C2O3)O)O)O))=O)[O-]))O)O) C1(C=C(C(=CC=1C3(=C(C(C2(=C(C=C(C(=C2O3)O)OC4(C(C(C(O)C(O4)CO)O)O))O))=O)[O-]))O)O) RXN-8624 CPD-8851 CPD-8853 C(CC1(=CC(C(C=C1)=O)=O))[N+] C2(CC1(=CC(C(C=C1N2)O)O)) RXN-15554 CPD-16796 CPD-16792 CC(C)C([N+])C(=O)NC(CCCNC(=[N+])N)C(NC(C(=O)[O-])CC(O)CP(=O)([O-])O)=O CC(C)C([N+])C(=O)NC(CCCNC(=[N+])N)C(NC(C(=O)[O-])C=CCP(=O)([O-])O)=O RXN-15436 CPD-16678 CPD-16677 CC1(=C(C([O-])=O)C(OC)=CC2(C1=C(O)C3(=C(C=2)C(=O)C4(=C(C(=O)3)C(O)=CC(OC)=C4)))) CC1(=C(C(OC)=O)C(OC)=CC2(C1=C(O)C3(=C(C=2)C(=O)C4(=C(C(=O)3)C(O)=CC(OC)=C4)))) RXN-11671 CPD-8158 CPD-12644 CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC1(OC(CCCCC)1))COP(=O)([O-])OCC[N+](C)(C)C RXN-10420 CPD-11210 CPD-13339 C(Cl)(=O)C=CC=C(O)C(=O)[O-] C([O-])(=O)C=CC=C(O)C(=O)[O-] RXN-9163 CPD-9693 CPD-9710 COC1(=C(C=C2(C(=C1)OCO2))C3(C(C4(=C(OC=3)C=C(C(=C4)OC)OC5(OC(C(O)C(O)C(O)5)COC6(C(O)C(CO)(O)CO6))))=O)) COC1(C=C4(C(=CC=1C2(C(=O)C3(C=C(C(=CC(OC=2)=3)O)OC)))OCO4)) RXN-9723 CPD-10411 CPD-7090 C1(C(O)=C(O)C(O)=CC=1C2(OC3(C(CC(O)2)=C(O)C=C(O)C=3))) C1(C(O)=C(O)C(O)=CC=1C2(C([O-])=CC3(=C([O+]=2)C=C(O)C=C([O-])3))) RXN-13448 CPD-14427 CPD-14430 C2(C=CC1(=CC=C(C(=C1O2)O)O))(=O) COC2(C1(OC(C=CC=1C=CC(O)=2)=O)) RXN-714 CPD-711 CPD-713 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC(O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-8194 CPD1F-129 CPD-7856 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(C=CC=C(C=CC1(C(CC=CC=1C)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C=CCC2(C)C)C) RXN-14561 CPD-15431 CPD-15432 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))NC(C)=O))C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC3(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(NC(=O)C)3))NC(C)=O))C)C)C)C)C)C)C RXN-12656 CPD-12759 CPD-13626 CC1(CCC(CC=1)C2(=CCCC(C)(C)C2)) CC2(C)(CC(C1(CC=C(CO)CC1))=CCC2) R346-RXN ADENOSYLCOBINAMIDE CPD-691 C[CH](CNC(CCC4(C8(N3([Co--]17([N+]5(C(=C(C)C2(=[N+]1C(C(C2CCC(N)=O)(CC(=O)N)C)(C)[CH]3C(CC(=O)N)4))C(C(CCC(=O)N)C=5C=C6(C(C)(C)C(CCC(=O)N)C(=[N+]67)C=8C))(CC(=O)N)C))CC9(OC(C(O)C(O)9)N%11(C=NC%10(=C(N)N=CN=C%10%11))))))C)=O)O CC5(=C%10(C(C)(CCC([O-])=O)C(CC(=O)N)C9(C%11(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co--]2([N+]4(C(=CC3(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)1)[N+]2=3))C(C)(C)C(CCC(N)=O)C=45))(CC6(C(C(O)C(O6)N7(C=NC8(=C7N=CN=C8N)))O))N9%10)%11))))) RXN-9952 CPD-2961 RIBULOSE-5P C(C(C(C(C(C([O-])=O)O)O)O)O)OP([O-])([O-])=O C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O RXN-5761 ETHANOL-AMINE CPD-5601 C(CO)[N+] C[N+]CCO +-BORNEOL-DEHYDROGENASE-RXN CPD-1903 CPD-862 CC1(C)(C2(CCC(C)1C(O)C2)) CC1(C)([CH]2(CCC1(C)C(=O)C2)) RXN-13466 CPD-8097 CPD-14429 C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) C2(C=CC1(=CC(O)=C(C=C1O2)OC3(C(C(C(O)C(O3)CO)O)O)))(=O) RXN-10731 CPD-11566 CPD-6801 CC2(C=C(O)C=C1(OC(CC(=O)CC(=O)[O-])=CC(=O)C1=2)) CC1(C2(C(=O)C=C(OC(C=C(O)C=1)=2)CC(=O)C)) 3.5.4.22-RXN CPD-1128 CPD-654 C1(N=C(C([O-])=O)CC(O)1) [CH](=O)CCC(C([O-])=O)=O N-CARBAMOYLSARCOSINE-AMIDASE-RXN CARBAMOYL-SARCOSINE SARCOSINE CN(CC(=O)[O-])C(N)=O C[N+]CC(=O)[O-] RXN-13813 CPD-6624 CPD-14835 COC4(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(O)4) COC5(C=C(C=CC(=CC(C=CC1(C=C(C(=CC=1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)COC4(C(C(C(C(O4)CO)O)O)O))O)O)O))O)O)O))OC))=O)O)C=CC(O)=5) 2.1.1.137-RXN CPD-763 METHYLARSONATE [As](O)([O-])O C[As](=O)([O-])O RXN-16563 CPD-7875 CPD-17818 CCCCCCCCCCCCCCO CCCCCCCCCCCCCCOC(=O)C RXN1G-1437 CPD1G-772 CPD1G-1346 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))=O)C(O)CCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC) RXN-8704 CPD-8927 CPD-8928 COC1(C=C(C=CC(O)=1)OC2(OC[CH]3(C(OC[CH]23)C4(=CC=C5(OCOC(=C4)5))))) C1(C=C6(OCOC(=CC=1C2(OC[CH]3(C(OC[CH]23)OC4(=CC5(OCOC(C=C4)=5)))))6)) RXN-8941 CPD-9372 CPD-9373 CC(NC(CCC(C(=O)[O-])[N+])=O)C CC(CO)NC(=O)CCC([N+])C([O-])=O RXN-2223 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE 3-HYDROXYPROPYL-GLUCOSINOLATE CS(=O)CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C(O)CCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-8263 CPD1F-90 CPD-8007 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) C(C4(OC(OC1(C=C2(OC(=C(C(C(=C(C=1)O)2)=O)[O-])C3(C=CC(=CC=3)O))))C(C(C4O)O)O))O 2-OCTAPRENYL-METHOXY-BENZOQ-METH-RXN OCTAPRENYL-METHOXY-BENZOQUINONE OCTAPRENYL-METHYL-METHOXY-BENZQ CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C RXN-15684 CPD-17049 CPD-17050 C(O)C2(S)(NC(=O)C(S)(CC1(=CC=CC=C1))NC(=O)2) C(O)C23(SSC(CC1(=CC=CC=C1))(NC(=O)2)C(=O)N3) RXN-16598 CPD-17892 CPD-17891 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))C(O)3))O))[O-])C 3-DEHYDROQUINATE-DEHYDRATASE-RXN DEHYDROQUINATE 3-DEHYDRO-SHIKIMATE C1(C(O)C(O)C(=O)CC(O)(C([O-])=O)1) C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) RXN-7947 CPD1F-131 CAPSANTHIN CC(=CC=CC=C(C=CC=C(C=CC12(C(CC(CC1(C)O2)O)(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C CC(C=CC=C(C=CC1(C(CC(CC=1C)O)(C)C))C)=CC=CC=C(C=CC=C(C=CC(=O)C2(CC(CC2(C)C)O)C)C)C RXN-8361 CPD-8158 CPD-8159 CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C RXN-10604 CPD-10813 CPD-11395 C(C(CC1(=CC=C(C(=C1)I)OC2(=CC(=C(C(I)=C2)O)I)))[N+])([O-])=O C(C(CC1(=CC=C(C(=C1)I)OC2(=CC=C(C(I)=C2)O)))[N+])([O-])=O RXN-12028 GLYCERATE CPD-9190 C(=O)([O-])C(O)CO C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(=O)[O-] RXN-9885 CPD-10634 CPD-294 C(=O)([O-])C=CC(=O)C(Cl)C(=O)[O-] C(=CC(=O)[O-])C(=O)CC([O-])=O RXN-15365 CPD-7673 CPD-16586 C(CC([O-])=O)S C(CC([O-])=O)SSCCC([O-])=O RXN-15330 CPD-16536 CPD-16537 C1(C=C(O)C=CC=1C=CC(=O)OCC6(OC(OC3(C(=[O+]C2(C(=C([O-])C=C(O)C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(OC5(OCC(O)C(O)C(O)5))C(O)C(O)6)) C(O)C7(C(O)C(O)C(O)C(OC6(=C4(C([O+]=C(C(OC2(OC(C(O)C(O)C(OC1(OCC(O)C(O)C(O)1))2)COC(C=CC3(C=CC(O)=CC=3))=O))=C4)C5(=CC(O)=C(O)C=C5))=CC(O)=C6)))O7) 1.2.1.13-RXN GAP DPG [CH](=O)C(O)COP(=O)([O-])[O-] C(C(O)C(OP(=O)([O-])[O-])=O)OP(=O)([O-])[O-] RXN-17500 CPD-18908 CPD-403 CC1(C=CC(=C(N)C(O)=1)C(=O)CC([N+])C([O-])=O) CC1(=CC=C(C(=C1O)N)C([O-])=O) RXN-12148 CPD-3745 SULFOACETALDEHYDE C(CO)S(=O)(=O)[O-] [CH](=O)CS([O-])(=O)=O RXN-8297 CPD-8075 CPD-8076 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O RXN-8481 CPD-8652 CPD-8656 C([O-])(=O)C1(NC2(=C(C1)C=C(O)C(O)=C2)) C(C3(C(C(C(C(OC1(=CC2(CC(NC(C=C1O)=2)C([O-])=O)))O3)O)O)O))O RXN-12788 CPD-13794 CPD-13796 CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(CO)C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN1F-475 CPD1F-461 CPD1F-462 CC4(OC(OC2(=C(C1(=CC=C(O)C=C1))OC3(C(C(=O)2)=C(C=C(C=3)[O-])O)))C(C(C4O)O)O) CC5(OC(OC4(C=C2(C(C(=O)C(=C(C1(=CC=C(O)C=C1))O2)OC3(OC(C(C(C3O)O)O)C))=C(C=4)O)))C(C(C5O)O)O) HYDROGENSULFITE-REDUCTASE-RXN CPD-552 SO3 [O-]S(=O)(=O)SS(=O)([O-])=O [O-]S([O-])=O RXN-17074 CPD-403 CPD-18448 CC1(=CC=C(C(=C1O)N)C([O-])=O) CC1(=C(O)C(N)=C(C=C1)C(=O)OP(OCC4(C(C(C(N3(C2(=C(C(=NC=N2)N)N=C3)))O4)O)O))([O-])=O) RXN-9575 CPD-10213 CPD-10214 C[C-]1(C(=O)C(OC)=C(C)O1) CC1(=C(O)C(OC)=C(C)O1) RXN-9858 CHLOROBENZENE CPD-10609 C1(C=CC(Cl)=CC=1) C1(=CC(O)C(O)C(=C1)Cl) RXN-13504 CPD-14499 CPD-14498 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4CO)C)5C)(C)C)O)C))))C CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C=O)C)5C)(C)C)O)C))))C RXNQT-4336 CPDQT-420 CPDQT-288 CSCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) CS(=O)CCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) 3.5.5.2-RXN RICININE 3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE CN1(C=CC(OC)=C(C#N)C(=O)1) CN1(C=CC(OC)=C(C(=O)[O-])C(=O)1) RXN-8881 CPD-9216 CPD-9215 CC7(C[N+]3(C(C(C2(C1(CCC4(C)(C5(CCC(CC(=CCC(C1CC23)4)5)OC6(OC(C(C(C6O)O)O)O))C))C))C)CC7)) CC7(CCC8(C(C)C3(C(CC2(C4(CC=C1(CC(CCC(C)1C(CCC(C)23)4)OC5(C(C(C(C(CO)O5)O)O)OC6(C(C(C(C(C)O6)O)O)O))))))[N+](C7)8))) RXN-15030 CPD-18736 CPD-18733 CC(C)=CCCC(C)=CCCC(C)=CCC2(O)(C1(C=CC=CC=1[N+](=C(C)C(O)2)[O-])) CC(C)=CCCC(C)=CCCC(C)=CCC2(O)(C1(C=CC=CC=1[N+](=C(C)C(=O)2)[O-])) RXN-12524 CPD-551 CPD-1106 [CH](CP([O-])(O)=O)=O C(CP([O-])(O)=O)[N+] RXN-15065 1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE CPD-8343 CCCCCCCCCCCCCCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O CCCCCCCCCCCCCCCC(OCC(O)COP([O-])(=O)OCC[N+](C)(C)C)=O 2.5.1.19-RXN SHIKIMATE-5P 3-ENOLPYRUVYL-SHIKIMATE-5P C(=O)([O-])C1(=CC(OP(=O)([O-])[O-])C(O)C(O)C1) C=C(C(=O)[O-])OC1(CC(C(=O)[O-])=CC(OP(=O)([O-])[O-])C(O)1) RXN-13121 CPD-10151 CPD-14127 C1(C([N+])C(O)C(O)C(O)C([N+])1) C(O)C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) RXN-7243 CPD-534 CPD-6742 C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])1) C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) RXN-13174 CPD-14166 CPD-14167 C([N+])C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(CO)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) C([N+])C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(C=O)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) RXN-15808 CPD-17070 PROTOHEME CC1(=C8(C=C4(C(C)=C(CCC([O-])=O)C5(C=C3(C(CCC([O-])=O)=C(C)C2(=CC7(C(CCC(=O)[O-])=C(C)C6(=CC(=C(CCC([O-])=O)1)N([Fe--](N23)([N+]4=5)[N+]6=7)8)))))))) C=CC1(C(C)=C7(C=C8(C(C)=C(CCC(=O)[O-])C6(=[N+]([Fe--]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8)))) 3-HYDROXYBUTYRATE-DEHYDROGENASE-RXN CPD-335 3-KETOBUTYRATE CC(CC([O-])=O)O CC(=O)CC([O-])=O RXN-7482 CPD-6881 2346-TETRAHYDROXYBENZOPHENONE C2(C=CC(C(C1(=C(C=C(C=C1O)O)O))=O)=CC=2) C2(=CC(C(C1(=C(C=C(C=C1O)O)O))=O)=CC(=C2)O) RXN-8262 CPD-520 CPD-8004 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C([O-])=2)=C(O)C=C(O)C=3))) RXN-8144 7-O-ACETYLSALUTARIDINOL CPD-7710 CC(OC3(C(OC)=CC12(C4(=C(CC([N+](CC1)C)C2=C3)C=CC(=C4O)OC))))=O C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(=CC=4)OC)OC))(CC5)))) PRAISOM-RXN N-5-PHOSPHORIBOSYL-ANTHRANILATE CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)NC2(C=CC=CC(C(=O)[O-])=2)) C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CNC1(C=CC=CC(C(=O)[O-])=1) RXNQT-4337 CPDQT-296 CPDQT-295 CSCCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) CS(=O)CCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-9240 CPD-9868 CPD-9866 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C)C TDPFUCACTRANS-RXN TDP-D-FUCOSAMINE TDP-FUC4NAC CC3(=CN(C2(OC(COP(OP(OC1(C(C(C([N+])C(O1)C)O)O))([O-])=O)([O-])=O)C(C2)O))C(NC(=O)3)=O) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(NC(=O)C)C(O)C(O)3))) RXN-17183 CPD-18575 CPD-14666 COC2(=C(O)C(O)=CC(C1(C=CC=CC=1))=C2) COC2(=CC(C1(C=CC=CC=1))=CC(OC)=C(O)2) RXN-17484 CPD-18888 CPD-18889 CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) MALATE-DEHYDROGENASE-NADP+-RXN MAL OXALACETIC_ACID C(=O)([O-])CC(O)C([O-])=O C(C([O-])=O)C(=O)C([O-])=O RXN-14072 CPD-15076 SCOPOLETIN COC1(=CC(C=CC([O-])=O)=C(O)C=C(O)1) COC2(C=C1(C(OC(=O)C=C1)=CC=2O)) RXN-15593 CPD-16827 CPD-16828 CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(CO)=C2C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(O)(CO)C2=C3))) RXN-11516 3-7-DIMETHYLXANTHINE 7-METHYLXANTHINE CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) CN1(C=NC2(NC(=O)NC(=O)C1=2)) LOGANATE-O-METHYLTRANSFERASE-RXN LOGANATE LOGANIN CC1(C(O)C[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C([O-])=O)3)) CC1(C(O)C[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C(OC)=O)3)) RXN-16940 CPD-18262 CPD-14731 CC(=CCCC(=CCOC1(C(C(C(O)C(O1)CO)O)O))C)C CC(=CCCC(=CCOC1(C(C(C(O)C(O1)COC2(C(C(O)C(CO2)O)O))O)O))C)C RXN-14853 CPD-15720 CPD-15541 CCC1(O)(CC(O)C2(=C(C(C(OC)=O)1)C=C3(C(=C(O)2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)O)[N+](C)C))O)=O)O))=O)))O RXN-9906 CPD-10654 CPD-10655 CC1(C=CC=C(Cl)C=1) CC1(=CC(Cl)=CC(O)C(O)1) RXN-15968 CPD-17203 CPD-17202 CC(C)=CCOC(C)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC8(=C6C9(CC7(C(C(C)(C)OC(C)(C)7)C(=O)C(C=C8)=9)))))))) CC(C)=CC1(OC(C)(C)C2(OC4(C3(OC(C(O1)2)3)C5(O)(C(C)(CC4)C6(C)([CH](CC5)CC7(=C6NC9(=C7C%10(CC8(C(C(C)(C)OC(C)(C)8)C(=O)C(C=C9)=%10))))))))) RXN-8119 CPD-7643 CPD-7644 C(=O)C1(OC=C(COP([O-])(=O)[O-])C=1) C([N+])C1(OC=C(COP([O-])(=O)[O-])C=1) RXN-16198 CPD-17439 CPD-17444 CC(C([O-])=O)CSCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O C=CCSCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O RXN-14009 CPD-8067 CPD-15023 C5(C(C4(OC1(C=C(C=C(C=1C(C(OC2(C(C(C(O)C(O2)CO)O)OC3(C(C(C(O)C(O3)CO)O)O)))=4)=O)O)[O-])))=CC=C(C=5)O) CC6(OC(OC5(C=C2(C(C(=O)C(=C(C1(=CC=C(O)C=C1))O2)OC3(OC(C(C(C3OC4(C(C(C(C(O4)CO)O)O)O))O)O)CO))=C(C=5)O)))C(C(C6O)O)O) RXN-11801 CPD-12781 CPD-12782 CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC5(OC(CO)C(OC4(OC(CO)C(O)C(OC3(OC(COC(=O)C)C(O)C(O)C(OC2(OC(C([O-])=O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2))3))C(O)4))C(O)C(O)5))C)C)C)C)C)C)C CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC5(OC(CO)C(OC4(OC(CO)C(O)C(OC3(OC(COC(=O)C)C(O)C(O)C(OC2(OC(C([O-])=O)C(OC1(OC(COC(C)=O)C(O)C(O)C(O)1))C(O)C(O)2))3))C(O)4))C(O)C(O)5))C)C)C)C)C)C)C RXN-12370 CPD3O-4151 CPD-13354 C1(C(=CC=C(C=1)O)CCO) C(O)C2(C(O)C(O)C(O)C(OCCC1(C=CC(O)=CC=1))O2) TETRAHYDROBERBERINE-OXIDASE-RXN S-TETRAHYDROBERBERINE BERBERINE C2(CC1(=CC5(OCOC(C=C1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))=5))) COC5(=C(OC)C4(=C[N+]3(CCC2(=CC1(=C(OCO1)C=C2C=3C=C4C=C5))))) RXN-13924 CPD-14944 CPD-14945 COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(=CC(OC)=C(O)C(OC)=C3))) COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(=CC(OC)=C(OC)C(OC)=C3))) RXN-14439 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7137 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(O)C5(C(C(C(C(OC3(=CC([O-])=CC2([O+]=C(C1(=CC=C(O)C=C1))C(=CC=23)OC4(C(O)C(O)C(O)C(CO)O4))))O5)O)O)O) RXN-16118 CPD-17372 CPD-17373 C(O)CCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)O C(O)CCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCO)COP([O-])(=O)[O-])=O RXN-15455 CPD-16697 CPD-16698 CN2(C(=O)N(C)C(C1(O)(N(C)C(=O)N=C12))=O) CNC(=O)N(C)C1(C(C([O-])=O)(O)N(C)C(=O)N=1) RXN-7655 CPD-6996 CPD-6997 C3(C(C2(OC1(=CC(=C(C=C1C(C2)=O)O)O)))=CC=C(C=3)O) C3(C(C1(C(C2(=CC(=C(C=C(OC1O)2)O)O))=O))=CC=C(C=3)O) 1.20.98.1-RXN ARSENATE CPD-763 [As](=O)(O)([O-])[O-] [As](O)([O-])O RXN-7643 2-KETO-ISOVALERATE CPD-7000 CC(C(C([O-])=O)=O)C CC(C)[CH]=O RXN-12207 CPDQT-429 CPDQT-426 C(C1(=CNC2(=C1C=CC=C2)))N=C=S C3(NC4(C(C(CC2(O)(C(=O)O[CH]1(C(O)COC(O)12)))=3)=CC=CC=4)) RXN-8767 CPD-9048 CPD-9045 CC6(C7(C(C([CH]8(C2(N1([Co--]4([N+]3(=C(C=C1C(CCC([O-])=O)C(CC(=O)[O-])(C)2)C(C(CCC(=O)[O-])=C3CC5(C(=C(CCC(=O)[O-])C(=[N+]45)6)C)C)(CC(=O)[O-])C))[N+]=78))C))CC(=O)[O-])(C)CCC(=O)[O-])) CC2(C1(C(CCC([O-])=O)=C(C)C6(C)([N+]=1[Co--]58([N+]3([CH](C(C(CCC([O-])=O)(C)C2=3)CC([O-])=O)C4(C)(C(C)(CC([O-])=O)C(CCC(=O)[O-])C([N+]45)=C(C7(=[N+](C(C6)=C(C(C)(CC([O-])=O)7)CCC([O-])=O)8))C)))))) RXN-9220 CPD-12116 CPD-12124 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)))C CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC2(C(C)=C(O)C1(C=CC=CC=1C(O)=2)))C RXN-9005 CPD-9461 CPD-9464 CC7(CCC6(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)OC5(C(C(C(C(CO)O5)O)O)O))O))C))C))C6C7)C)C(=O)[O-])C CC7(CCC6(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)OC5(C(C(C(C(CO)O5)O)O)O))O))C))C))C6C7)C)C(=O)OC8(C(C(C(C(CO)O8)O)O)O))C RXN-11421 CPD-12386 CPD-12387 C(#N=O)CC1(=CNC2(C=CC=CC1=2)) C2(=C(C1(C=CC=CC=1N2))CC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO) RXN-16058 CPD-17302 CPD-17304 CC(C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(OC)C)=CC=CC=C(C)C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1) CC(C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(OC)C)=CC=CC=C(C)C=CC=C(C)C=CC1(=CC=C(C)C(C)=C(C)1) RXN-9198 CPD-9773 CPD-9774 C[N+]1(CCCC1CC(CC(OC)=O)=O) C[N+]1(C(O)CCC1CC(CC(OC)=O)=O) RXN-9824 CPD-10537 CPD-10540 CC45(CCC(O)CC(CCC3(C(CCC2(C)(C(C1(COC(=O)C=1))CCC(O)23))4))5) CC1(OC(C(O)C(O)C(O)1)OC5(CC6(CCC4(C(CCC3(C)(C(C2(COC(=O)C=2))CCC(O)34))C(CC5)(C)6)))) RXN-11650 CPD-12613 CPD-12614 CC(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C CC(C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C RXN-8537 CPD-8727 CPD-8728 C=CC1(C)(CC2(=CCC3(C(C)(C(O)O)CCCC(C)(C(CC1)2)3))) C=CC1(C)(CC2(=CCC3(C(C)(C=O)CCCC(C)(C(CC1)2)3))) RXN-2505 3-2-CARBOXYPHENYLCATECHOL 2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- C1(C=C(C(=CC=1)C(=O)[O-])C2(=CC=CC(=C(O)2)O)) C1(C=C(C(C=CC=C(O)C(=O)[O-])=O)C(C(=O)[O-])=CC=1) RXN-11384 CPD-6224 CPD-12350 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C3(C2(CCC4(C15(CC(C(C(C1C(C(C2)(C3)4)C(OC)=O)(C)C(O5)=O)O)O)))) RXN-12261 BENZALDEHYDE SALICYLALDEHYDE C(=O)C1(=CC=CC=C1) C1(C=CC(O)=C(C=O)C=1) 2.3.1.162-RXN TAXA-42011-DIEN-5A-OL TAXA-42011-DIEN-5-ALPHA-YL-ACETATE CC1(CCC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)O))) CC1(CCC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)OC(C)=O))) RXN-8790 CPD-9090 CPD-9089 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN66-305 CPD-4573 44-DIMETHYL-CHOLESTA-812-24-TRIENOL CC(C)=CCCC([CH]1(C2(C)(C(C=O)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C CC(C)=CCCC([CH]1(C2(C)(C(=CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C RXN-10891 VANILLATE 3-4-DIHYDROXYBENZOATE COC1(=CC(=CC=C(O)1)C(=O)[O-]) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] RXN-9907 CPD-10655 CPD-10616 CC1(=CC(Cl)=CC(O)C(O)1) CC1(C(O)=C(O)C=C(Cl)C=1) RXN-13487 CPD-13926 CPD-14479 C=C1(C(CC(O)C2(C)(C(C(C3(=C(C)C(CC(CC12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) C=C1(C(CC(O)C2(C)(C(C(C3(=C(C)C(CC(C(O)C12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) RXN-14682 CPD-15506 CPD-331 CC(C(O)CCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) CC(C(O)CCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CC(C(=O)C[CH](C(=O)C=C23)4)O)))) RXN1F-169 CPD1F-96 CPD1F-140 C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-16508 CPD-17740 CPD-17711 CCCCCC=CCC=CCCCCCCCC(=O)NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NC(O)C(O)C3)=O))=O)C(O)CC4(=CC=C(O)C=C4)))=O) CCCCCC=CCC=CCCCCCCCC(NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NC(O)C(O)C3)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4)))=O))=O RXN-6002 CPD-16618 MAL C(C(=O)[O-])C(O)[CH]=O C(=O)([O-])CC(O)C([O-])=O RXN-13347 CPD-14319 CPD-14321 C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC(O)=C5))))) C2(NC1(C(=CC=CC=1)C=2C3(=CC(=NC(=O)3)C4(C5(=C(NC=4)C=CC(O)=C5))))) RXN-17602 CPD-19013 CPD-19037 CC(O)(C)CO CC(O)(C)[CH]=O RXN-4726 CPD-332 CPD-4617 CC(CO)CCNC2(=NC=NC1(=C(N=CN1)2)) CC(CCNC1(C2(=C(N=CN=1)NC=N2)))COC3(C(C(C(C(O3)CO)O)O)O) RXN-15088 CPD0-1812 GLYCEROL CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO C(C(O)CO)O RXN-12923 CPD-13951 CPD-13804 CCC1(C(O)(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(O)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) CCC1(C(O)(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(OC)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) RXN-8302 CPD-2188 CPD-8077 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O RXN66-358 PROGESTERONE 11-DEOXYCORTICOSTERONE CC(=O)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC34([CH]2(CCC1(C)([CH](CCC(C(=O)CO)1)[CH]2CCC3=CC(=O)CC4))) RXN-9218 CPD-9851 CPD-9826 C=C[CH]1(CN2(CCC3(C4(C=CC=CC(NC([CH](C[CH]1C[CH]=O)2)=3)=4)))) C=CC4(CN3(CCC(CC(C(=O)C2(=CC=NC1(=C(C=CC=C1)2)))3)4)) RXN-12451 CPD-8905 CPD-8908 COC1(=C(O)C=CC(=C1)C3(OC[CH]4(C(C2(C=CC(O)=C(OC)C=2))OC[CH]34))) COC1(=CC(=CC=C(O)1)CC3(C(CO)C(C2(C=CC(O)=C(OC)C=2))OC3)) RXN66-169 CPD-2742 CPD-3188 C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) C1(=O)(CC[CH](N(CO)1)C2(C=NC=CC=2)) RXN-17124 CPD-18321 CPD-18495 COC2(C=CC1(=C(N=CN1)C=2)) CC2(=CC1(=C(N=CN1)C=C2OC)) RXN-11359 CPD1F-137 CPD-12332 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C3(C2(CCC4(C15(CCC(C(C1C(C(C2)(C3)4)C(OC)=O)(C)C(O5)=O)O)))) RXN-4704 CPD-4564 CPD-4563 C(OC(=O)CC(=O)[O-])C4(OC(OC1(C=C(O)C2(C(=O)C(=COC(C=1)=2)C3(=CC=C(C=C3)OC))))C(O)C(O)C(O)4) COC4(C=CC(C1(C(=O)C2(=C(OC=1)C=C(C=C(O)2)OC3(C(C(O)C(O)C(O3)CO)O))))=CC=4) RXN-9236 CPD-9871 CPD-9873 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) RXN-10101 CPD-10850 CPD-10849 CC1(=C(Cl)C(C(Cl)C([O-])=O)OC(=O)1) CC1(=C(Cl)C(=CC([O-])=O)OC(=O)1) TRIMETHYLAMINE-OXIDE-ALDOLASE-RXN TRIMETHYLAMINE-N-O DIMETHYLAMINE CN(=O)(C)C C[N+]C RXN-8379 CPD-6991 CPD-8184 C3(C=CC(C2(OC1(=CC(=CC(=C1C(C2)=O)O)[O-])))=CC=3) C3(C=CC(C2(OC1(C(=C(O)C=C([O-])C=1)C(=O)C=2)))=CC=3) RXN-3166 CPD-165 INDOLE_ACETATE_AUXIN C3(=C(CC(=O)OC1(C(O)C(O)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-8848 CPD-9169 ANTHRANILATE C(C1(C(=CC=CC=1)NO))(=O)[O-] C(C1(C(=CC=CC=1)N))(=O)[O-] RXN3DJ-25 CPD3DJ-11366 SPHINGOSINE CCCCCCCCCCCCCC=CC(O)C([N+])COP(=O)([O-])[O-] CCCCCCCCCCCCCC=CC(O)C([N+])CO SIROHEME-FERROCHELAT-RXN SIROHYDROCHLORIN SIROHEME CC2(CC(=O)[O-])(C1(=CC5(=NC(=CC4(NC(C=C3(N=C(C=C(N1)C(CCC(=O)[O-])2)C(CC(=O)[O-])=C(CCC(=O)[O-])3))=C(CCC(=O)[O-])C(CC(=O)[O-])=4))C(C)(CC(=O)[O-])C(CCC(=O)[O-])5))) CC4(CC(=O)[O-])(C(CCC(=O)[O-])C6(=CC8(=C(CC([O-])=O)C(CCC(=O)[O-])=C7(N([Fe--]25([N+]1(C(C(CCC([O-])=O)=C(CC(=O)[O-])C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC4=[N+]56))=C7)))8)))) RXN-13940 CPD-7061 CPD-10296 C=CC5(=C(C)C6(=CC1(C(C)C(CCC(=O)[O-])C(N=1)=C3([C-](C(OC)=O)C(=O)C2(C(C)=C(NC=23)C=C4(C(CC)=C(C)C(=N4)C=C5N6)))))) C=CC5(C(C)=C6(C=C1(C(C)C(CCC(=O)[O-])C(=N1)C3(CC(=O)C2(=C(C)C(NC2=3)=CC4(C(CC)=C(C)C(N=4)=CC=5N6)))))) RXN-13518 CPD-14507 CPD-14506 C=C1(CC57(CC1C(OC4(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))4))CC(C6(C(CC5)C(C(O)=O)(C)CCC6)C)7)) C=C1(CC58(CC1C(OC4(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))4))CC(C7(C(CC5)C(C(OC6(OC(CO)C(O)C(O)C(O)6))=O)(C)CCC7)C)8)) RXN-7744 2-METHYLMALEATE CPD-7066 CC(=CC(=O)[O-])C(=O)[O-] CC(C(=O)[O-])C(O)C([O-])=O RXN-12034 LIOTHYRONINE CPD-11396 C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C(C(CC1(=CC(I)=C(C(=C1)I)OC2(=CC=C(C=C2)O)))[N+])([O-])=O RXN-13974 CPD-14998 CPD-15012 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C(O)C=4))) C(O)C5(C(O)C(O)C(OC1(C(O)C(O)C(O)CO1))C(OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C(O)C=4)))O5) RXN-10127 CPD-10866 CPD-9151 C1(C=C(Cl)C(=CC=1)O) C1(C=C(C(=C(C=1)Cl)O)O) RXN-13796 CPD-14816 CPD-14817 CCC3(C[N+]4([CH](C[CH](C[CH]2(C1(C(=CC(O)=C(OC)C=1)CC[N+]2)))3)C5(C(CC4)=CC(OC)=C(OC)C=5))) CCC3(C[N+]4([CH](C[CH](C[CH]2(C1(C(=CC(OC)=C(OC)C=1)CC[N+]2)))3)C5(C(CC4)=CC(OC)=C(OC)C=5))) 4.2.1.99-RXN CPD-618 CPD-1136 CC(C(CC([O-])=O)C([O-])=O)(C([O-])=O)O CC(=C(CC([O-])=O)C([O-])=O)C([O-])=O RXN-8815 BENZENE-NO2 HYDROXYAMINOBENZENE C1(=CC=C(C=C1)[N+]([O-])=O) C1(=CC=C(C=C1)NO) RXN-4321 CPD-4223 CPD-4222 C4(OC1(C=C(C=CC=1[CH]5(OC3(=C(C=C2(C(OCO2)=C3))[CH]45)))OC6(C(O)C(C(O)C(COC(=O)CC(=O)[O-])O6)O))) C(O)C1(C(C(O)C(O)C(O1)OC6(C=CC4(=C(OC[CH]5(C3(=C(C=C2(C(OCO2)=C3))O[CH]45)))C=6)))O) RXN-15730 DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR DIHYDRONEOPTERIN-P C(C2(C(O)C(O)C(NC1(=C(N)C(=O)NC(=N1)N))O2))OP(=O)([O-])[O-] C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP(=O)([O-])[O-])=2)) RXN-6545 CPD1F-138 CPD-6227 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C)([CH](CC2)3)4)C(=O)[O-]))C=O))) RXN-11445 3-HYDROXYPROPYL-GLUCOSINOLATE CPD-12417 C(O)CCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) COC2(=C(O)C(OC)=CC(C=CC(OCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1))=O)=C2) RXN-13151 CPD-14147 CPD0-2477 CCCC1(C=CC=CC(O)=1) CCCC1(C=CC=C(O)C(O)=1) RXN-1443 CPD-1862 CPD-1863 C2(=C(C1(C=CC=CC=1N2))CC(=NO)SC3(OC(CO)C(O)C(O)C(O)3)) C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)) RXN-15384 CPD-16620 CPD-16622 CC3(C[CH]4(C26(OC(C[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))6)))C CC3(C[CH]4(C26(OC(C[CH]5(C1(CCC(C([CH]1CCC(C2(CC(O)C(C)(CC3)4)C)5C)(C)C)O)C))6)))C RXN-15351 CPD-7145 CPD-16558 CC5(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(=C(C=3)C([O-])=CC(O)=C4))))O5) CC6(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C5(=C(C=3)C([O-])=CC(OC4(OC(CO)C(O)C(O)C(O)4))=C5))))O6) RXN-8483 DOPAQUINONE CPD-8652 C([O-])(=O)C([N+])CC1(=CC(=O)C(=O)C=C1) C([O-])(=O)C1(NC2(=C(C1)C=C(O)C(O)=C2)) RXN-13598 CPD-14592 CPD-14593 C1(C=C(O)C(O)=CC=1C(O)C#N) C(C(C1(C=CC(=C(O)C=1)O))OC2(OC(C(C(C2O)O)O)CO))#N RXN-15430 CPD-16668 CPD-16666 CC(C)C1(CCC3(C)(C1=CCC(O)(C)[CH]2(C(O)CC(C)[CH]2C3))) CC(C)C1(CCC3(C)(C1=CCC(O)(C)[CH]2(C(O)CC(CO)[CH]2C3))) RXN-13523 CPD-9422 CPD-9423 CCCC(CCCC=O)=O CCCC(CCCC[N+])=O GLYCEROL-DEHYDRATASE-RXN GLYCEROL HYDROXYPROPANAL C(C(O)CO)O C(C=O)CO RXN-8873 CPD-7616 VANILLIN C(C1(C=C(C(=CC=1)O)O))=O COC1(C(=CC=C([CH]=O)C=1)O) RXN-15079 CPD-15966 CPD-15967 C(CCP([O-])(=O)OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)[N+] C(CCP([O-])(=O)OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)NO RXN-8010 CPD-3041 CPD-7391 C2(C=C(O)C=CC(C=CC(=O)C1(C(=CC(O)=CC=1)O))=2) C(C1(OC(C(C(C1O)O)O)OC2(C=C(O)C(=CC=2)C(C=CC3(C=CC(=CC=3)O))=O)))O TRIOKINASE-RXN GLYCERALD GAP [CH](=O)C(O)CO [CH](=O)C(O)COP(=O)([O-])[O-] RXN-17234 CPD-18654 CPD-18655 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(=O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) 2.7.1.127-RXN INOSITOL-1-4-5-TRISPHOSPHATE CPD-506 C1(O)(C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) RXN-17053 CPD-18423 CPD-18425 CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(O)C(OC1C=2)C3(OC3)4)(C))) RXN-11073 CPD-12022 CPD-12023 CC(=O)NCCC(=O)C1(C=C(OC)C=CC(NC=O)=1) CC(=O)NCCC(=O)C1(C=C(OC)C=CC(N)=1) RXN-17583 CPD-19006 CPD-19004 C(CS(=O)(=O)[O-])SCC(Cl)O C1(OC(Cl)1) RXN-8946 CPD-665 PROPIONATE CC[CH]=O CCC(=O)[O-] RXN-13843 CPD-14857 CPD-14856 COC1(C(O)=CC(=CC=1)C2(OC3(C(C(=O)C=2OC)=C(O)C(O)=C(OC)C=3))) COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) RXN-8688 CADAVERINE CPD-8919 C([N+])CCCC[N+] C4(CCCC3(C1(CC(C2(CCCCN(C1=O)2))C[N+]34))) RXN-12734 CPD-13712 CPD-13722 CC=CC=C(O)C(=O)[O-] CCC(O)CC(=O)C(=O)[O-] RXN-9863 CPD-9009 24-DICHLOROPHENOL C(COC1(C=CC(=CC=1Cl)Cl))(=O)[O-] C1(C=C(O)C(Cl)=CC=1Cl) RXN-6722 BENZOATE CPD-6441 C(C1(C=CC=CC=1))([O-])=O COC(C1(C=CC=CC=1))=O RXN-16457 CPD-8123 CPD-15874 C(OP([O-])(=O)[O-])C2(C1(S[Mo](=O)(=O)SC=1[CH]3([CH](O2)NC4(=C(N3)C(=O)NC(N)=N4)))) C(C5(O[CH]7(NC8(N=C(N)NC(=O)C(N[CH](C6(S[Mo]1(=O)(SC2(=C(S1)[CH]3(NC4(C(=O)NC(N)=NC(N[CH](OC(COP([O-])(=O)[O-])2)3)=4))))SC5=6))7)=8))))OP([O-])(=O)[O-] RXN-16961 CPD-18283 CPD-18284 CC=C(C)C=CC=CCC(C)CC(C)C=CC(=O)C1(C(=O)NC(CC(O)(C([O-])=O)C)C(=O)1) CC=C(C)C2(C(C([O-])=C1(C(=O)NC(CC(C(=O)[O-])(C)O)C(=O)1))[CH]3([CH](C=C2)CC(C)CC(C)3)) RXN-16212 CPD-17455 CPD-17053 CN1(C(=O)C2(SC)(CC3([CH](N(C(=O)C(S)(CO)1)2)C(O)C=CC=3))) CN1(C(=O)C2(SC)(CC3([CH](N(C(=O)C(SC)(CO)1)2)C(O)C=CC=3))) RXN-16934 CPD-18258 CPD-18237 C([R])C(=O)NC(C(NC(C(O)CC(O)C([N+])C(O)C(O)C(=O)NC(C(=O)N)CNC(N)=O)CO)=O)CC(=O)N C(NC(=O)N)C(C(=O)N)NC(=O)C(O)C(O)C([N+])C(O)CC(O)C([N+])CO RXN-10419 CPD-9151 CPD-11210 C1(C=C(C(=C(C=1)Cl)O)O) C(Cl)(=O)C=CC=C(O)C(=O)[O-] RXN-8209 CPD-7870 CPD-7864 C(O)C5(OC(OC1(C(O)=C(O)C=C(C=1)C3(C(OC2(C(O)C(O)C(O)C(COC(CC(=O)[O-])=O)O2))=CC4(C([O+]=3)=CC(O)=CC([O-])=4))))C(O)C(O)C(O)5) C(O)C6(OC(OC2(C(O)=C(OC1(C(O)C(O)C(O)C(CO)O1))C=C(C=2)C4(C(OC3(C(O)C(O)C(O)C(COC(CC(=O)[O-])=O)O3))=CC5(C([O+]=4)=CC([O-])=CC([O-])=5))))C(O)C(O)C(O)6) RXN-12900 TRIMETHYLAMINE TRIMETHYLAMINE-N-O C[N+](C)C CN(=O)(C)C METHANETHIOL-OXIDASE-RXN CPD-7671 HS CS [SH2] 1.14.13.78-RXN CPD1F-128 ENT-KAUR-16-EN-19-OL C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C)CCCC(C)2[CH]3CC4)))) C=C1(C4(CC3(C1)(CC[CH]2(C(C)(CO)CCCC(C)2[CH]3CC4)))) RXN-14825 CPD-13972 CPD-15730 CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C(C(=O)OC)4)O)=O)O))=O))O))O)O CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C(C(=O)OC)4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O XANTHINE-OXIDASE-RXN XANTHINE URATE C12(NC(=O)NC(C=1N=CN2)=O) C12(NC(=O)NC=1C(=O)NC(=O)N2) RXN-12244 CPD-13171 CPD-7535 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(=CCCC(C)=CCCC(C)=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C RXN-10422 CPD-3486 CPD-11221 C1(C=C(Cl)C=C(C=1)C(=O)[O-]) C(=O)([O-])C1(=CC(O)(Cl)[CH](O)C=C1) RXN1F-461 CPD1F-90 CPD1F-453 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) 2.4.1.220-RXN INDOXYL INDICAN C2(C=CC1(=C(C(O)=CN1)C=2)) C2(C=CC3(NC=C(OC1(OC(CO)C(O)C(O)C(O)1))C(C=2)=3)) RXN-14563 CPD-15433 CPD-15434 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC4(OC(CO)C(O)C(OC3(OC(CO)C(O)C(O)C(OC2(OC(C)C(O)C(O)C(O)2))3))C(NC(=O)C)4))NC(C)=O))C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC5(OC(CO)C(O)C(OC4(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(OC3(OC(C)C(O)C(O)C(O)3))4))C(NC(=O)C)5))NC(C)=O))C)C)C)C)C)C)C RXN-12658 CPD-13620 CPD-13625 CC1(C(O)C[CH]3(C21([CH](CC(C)(C)C2)C=C(C([O-])=O)3))) CC1(C(=O)C[CH]3(C21([CH](CC(C)(C)C2)C=C(C([O-])=O)3))) SULFITE-REDUCTASE-FERREDOXIN-RXN HS SO3 [SH2] [O-]S([O-])=O RXN-712 CPD-710 CPD-709 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-11928 CPD-12867 CPD-12868 CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C([O-])=O)(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)C(=O)CCC2(CC12CCC(C)34)5)))) RXN-12206 INDOLE_ACETATE_AUXIN CPD-13135 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C([O-])(=O)C1(=CNC2(=C1C=CC=C2)) TOLUENE-DIOXYGENASE-RXN TOLUENE TOLUENECISDHDIOL CC1(C=CC=CC=1) CC1(=CC=CC(C(O)1)O) GARTRANSFORMYL2-RXN 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE C([N+])C(=O)NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) C(NC=O)C(=O)NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) RXN1G-1435 CPD1G-768 CPD1G-1344 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OCC3(OC(C(C(C3O)O)O)OC4(C(C(C(C(O4)COP([O-])(=O)[O-])O)O)O)) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OCC3(OC(C(C(C3O)O)O)OC4(C(C(C(C(O4)CO)O)O)O)) RXN0-6676 CPD-6602 CPD-13314 COC2(C=C(C=CC(=CC(C=CC1(C=C(C(=CC=1)O)OC))=O)O)C=CC(O)=2) COC2(=CC(C=CC(=CC(CCC1(=CC(=C(C=C1)O)OC))=O)O)=CC=C(O)2) RXN-10788 CPD-520 CPD-11685 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C(O)C4(OC(OC1(=CC=C(C=C(O)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))))C(O)C(O)C(O)4) RXN-8051 CPD-7556 CPD-7557 CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(CO)=C)C)) CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C=O)=C)C)) RXN-743 CPD-648 CPD-1042 C1(C=C(O)C=CC=1C(O)C#N) C(C(C1(C=CC(=CC=1)O))OC2(OC(C(C(C2O)O)O)CO))#N RXN-11275 CPD-12222 CPD-12224 C=C1(C2(C(C)(C)C(C1)CC2)) CC1(C)(C2(CC(C1CC2)=O)) RXN-11619 2-TRANS6-TRANS-FARNESAL CPD-12585 CC(C)=CCCC(C)=CCCC(C)=C[CH]=O CC(C)=CCCC(=CCCC(C)=CC(=O)[O-])C RXN1G-474 CPD1G-1354 CPD1G-1354 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(CO)O1))O2))C(O)CCCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(CO)O1))O2))C(O)CCCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC) RXN-11310 CPD-12298 CPD-12271 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(C(C)[N+])=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C RXN-10668 CPD-11463 CPD-11469 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(OC)(C)C)C)C)C)C)C)C)C RXN-2221 3-METHYLTHIOPROPYL-GLUCOSINOLATE 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE CSCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) CS(=O)CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-8722 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC CPD-8954 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C5(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C4(=CC(O)=C(O)C(O)=C4))5)OC(C6(C=C(O)C(O)=C(O)C=6))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C4(C=C(OC(C3(C=C(O)C(O)=C(O)C=3))=O)C(O)=C(O)C=4))C(OC(=O)C5(=CC(O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) RXN-15682 CPD-17047 CPD-17048 C(SC2(CC1(=CC=CC=C1))(NC(=O)C(SCC(C(NCC([O-])=O)=O)[N+])(CO)NC(=O)2))C(C(NCC([O-])=O)=O)[N+] C(SC2(CC1(=CC=CC=C1))(NC(=O)C(SCC(C([O-])=O)[N+])(CO)NC(=O)2))C(C([O-])=O)[N+] RXN-15679 CPD-17043 CPD-17045 C(O)C2(NC(=O)C(CC1(=CC=CC=C1))NC(=O)2) C(O)C2(O)(NC(=O)C(O)(CC1(=CC=CC=C1))NC(=O)2) RXN-14661 CPD-431 CPD-15486 C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) COC2(=CC(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) CREATININASE-RXN CREATININE CREATINE CN1(CC(=O)NC(=N)1) C(C(=O)[O-])N(C)C(N)=[N+] QUERCETIN-3-O-METHYLTRANSFERASE-RXN CPD-520 3457-TETRAHYDROXY-3-METHOXYFLAVONE C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) COC3(C(=O)C1(C(=CC([O-])=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)) 1.14.13.36-RXN 4-COUMAROYLQUINATE CAFFEOYLQUINATE C([O-])(=O)C1(O)(CC(O)C(O)C(C1)OC(=O)C=CC2(=CC=C(O)C=C2)) C([O-])(=O)C1(O)(CC(O)C(O)C(C1)OC(=O)C=CC2(=CC(O)=C(O)C=C2)) RXN-11422 CPD-12389 CPD-12390 CSCCCC#N=O CSCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO RXN-10606 L-THYROXINE CPD-11398 C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C(=O)([O-])C([N+])CC1(=CC(I)=C(C(I)=C1)OC3(C=C(I)C(OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))=C(I)C=3)) RXN-8235 CPD-7963 CPD-7965 C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(O)=C(O)C=C(C=2)C4(C(OC3(OC(CO)C(O)C(O)C(O)3))=CC7(=C([O+]=4)C=C([O-])C=C(OC6(C(O)C(O)C(O)C(COC(=O)C=CC5(=CC=C(O)C(O)=C5))O6))7)))) C(O)C8(C(O)C(O)C(O)C(OC4(C(C3(=CC(O)=C(O)C(OC2(C(O)C(O)C(O)C(COC(=O)C=CC1(=CC=C(O)C(O)=C1))O2))=C3))=[O+]C7(=C(C=4)C(OC6(C(O)C(O)C(O)C(COC(=O)C=CC5(=CC=C(O)C(O)=C5))O6))=CC([O-])=C7)))O8) RXN-16432 CPD-14 S2O3 O=S(=O)([O-])SSS(=O)(=O)[O-] O=S(=O)([O-])S 4.4.1.25-RXN L-CYSTEATE SO3 C(C([N+])C(=O)[O-])S(=O)(=O)[O-] [O-]S([O-])=O RXN-15442 CPD-8910 CPD-16683 COC1(C=C(C=CC=1O)CC(C(CC2(C=CC(=C(C=2)OC)O))CO)CO) COC3(=C(C=CC(CC(C(CC1(=CC(=C(C=C1)O)OC))COC2(C(C(C(O)C(O2)CO)O)O))CO)=C3)O) RXNQT-4397 CPD-697 CPDQT-523 CC(C(C(C(C(C)C2(C3(CCC4(C1(CC(C(C[CH]1C(=O)OCC([CH](CC2)3)4)O)O)C))(C)))O)O)C)C CC(C(C(C(C(C)C2(C3(CCC4(C1(CC(C(C[CH]1C(=O)OCC([CH](CC2)3)4)O)O)C))(C)))O)OC5(OC(CO)C(O)C(O)C(O)5))C)C RXN-8299 CPD-2189 CPD-8078 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O RXN-8063 CPD-7592 CPD-7425 CC4(C(C3(CC89(C(C(CCC(=O)[O-])C6(=[N+]([Ni--]25([N+]1(=C(C(C(C1CC(=[N+]23)4)CC(=O)[O-])CCC(=O)[O-])C=C7(N5C(=C6)C(C(CCC(=O)[O-])7)CC([O-])=O))))8))(CC(=O)N9)C)))CCC([O-])=O)(CC(=O)N) CC4(C(C3(CC9%10(C(C(CCC(=O)[O-])C7(=[N+]([Ni--]26([N+]1(=C5(C(C(C1CC(=[N+]23)4)CC(=O)[O-])CCC(C5=C8(N6C(=C7)C(C(CCC(=O)[O-])8)CC([O-])=O))=O))))9))(CC(=O)N%10)C)))CCC([O-])=O)(CC(=O)N) PUTTRANSAM-RXN PUTRESCINE 4-AMINO-BUTYRALDEHYDE C([N+])CCC[N+] C(C[N+])CC=O RXN-17432 CPD-18843 CPD-18844 CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C=C)=C(N78)C=9)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC=2N34)C=C7(C(CC)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) RXN-17436 CPD-18849 CPD-18841 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) RXN-9279 CPD-9864 CPD-9895 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C)C)C)C)C F16BDEPHOS-RXN FRUCTOSE-16-DIPHOSPHATE FRUCTOSE-6P C(C1(C(C(C(O1)(COP(=O)([O-])[O-])O)O)O))OP([O-])(=O)[O-] C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) R230-RXN CPD-367 CPD-380 C(=O)([O-])C(O)CS([O-])(=O)=O C(=O)([O-])C(=O)CS(=O)(=O)[O-] RXN-11564 CPD-10012 SPERMIDINE C([N+])CC[N+]CCCC([N+])C([O-])=O C([N+])CC[N+]CCCC[N+] RXN-8508 CPD-8691 CPD-8692 CC(C3(CC[CH]2(C1([CH](C(CCC1)(CO)C)CC=C2C=3)C)))C CC(C3(CCC2(C1(C(C(CCC1)(C(O)O)C)CC=C2C=3)C)))C ERYTHRON4PDEHYDROG-RXN ERYTHRONATE-4P 3OH-4P-OH-ALPHA-KETOBUTYRATE C(OP(=O)([O-])[O-])C(C(C([O-])=O)O)O C(C(C(C([O-])=O)=O)O)OP([O-])(=O)[O-] RXN-13172 2-3-DIHYDROXYBENZOATE PYROGALLOL C(C1(=CC=CC(=C1O)O))([O-])=O C1(C=C(O)C(O)=C(C=1)O) RXN-11003 ALPHA-TOCOPHEROL CPD-11960 CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=C(C(O)=C(C)C(=C(O1)2)C)C)) CC(CCCC(C)CO)CCCC(C)CCCC1(C)(CCC2(=C(O1)C(C)=C(C)C(O)=C(C)2)) RXN-9500 CPD-4586 CPD-4587 C4(=CC5(OC1(=C(C(O)=CC2(O[CH]3(OCC[CH](C1=2)3)))C(=O)C(C(O)=C4)=5))) COC1(C4(=C(C2([CH]3(CCO[CH](OC(C=1)=2)3)))OC5(C=CC=C(C(C4=O)=5)O))) RXN-8364 CPD-8161 CPD-8162 CCCCCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCCCCCCCCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCCCCCCCCC)=O RXNQT-4335 CPDQT-286 CPDQT-284 CSCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) CS(=O)CCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) 1.14.13.79-RXN CPD1F-132 CPD1F-136 C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C([O-])=O)CCCC(C)2[CH]3CC4)))) C=C1(C4(CC[CH]3(C(C1)(C(O)C[CH]2(C(C([O-])=O)(C)CCCC(C)23))C4))) RXN-9930 TETRAHYD-CPD CPD-10679 C2(C(=CC(=C1(C(O)=CC(O)=CC1=2))O)O) C1(C2(=C(C(O)=CC(O)=1)C(C=C([O-])C(=O)2)=O)) RXN-17482 CPD-9091 CPD-18888 CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-9904 CPD-10652 CPD-10653 CC1(=CC(OC(=O)1)(Cl)CC([O-])=O) CC1(=CC(=CC(=O)[O-])OC(=O)1) UDPNACETYLMURAMATEDEHYDROG-RXN UDP-N-ACETYLMURAMATE UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE CC(OC3(C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(NC(C)=O)3))C(=O)[O-] C=C(OC3(C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(NC(C)=O)3))C(=O)[O-] RXN-17705 CPD-19115 CPD-12836 CCCCCCCC(=O)CC(C1(C(=CC=CC=1)N))=O CCCCCCCC1(=CC(=O)C2(=C(N1)C=CC=C2)) RXN-17181 CPD-8991 CPD-18574 C2(C=CC(C1(C=C(O)C=C(O)C=1))=CC=2) COC2(=CC(O)=CC(C1(C=CC=CC=1))=C2) RXN-7241 MI-HEXAKISPHOSPHATE CPD-6741 C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) C1(O)(C(OP(=O)([O-])[O-])C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-13123 CPD-14126 CPD-14125 CC(=O)NC1(C(O)C(O)C(CO)OC1OC2(C([N+])CC(C(C2O)O)[N+])) C(O)C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) FGAMSYN-RXN 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE C(NC=O)C(=O)NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) C(NC=O)C(=[N+])NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) 4-PYRIDOXOLACTONASE-RXN CPD-375 CPD-1112 CC1(=C(C2(=C(C=N1)COC2=O))O) CC1(C(=C(C(=CN=1)CO)C([O-])=O)O) DURIDKI-RXN DEOXYURIDINE DUMP C1(=CN(C(=O)NC(=O)1)C2(CC(O)C(CO)O2)) C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) RXN-12040 CPD-9190 CPD-13015 C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(=O)[O-] C(O)C(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))C(=O)[O-] RXN-9574 CPD-10211 CPD-10214 CC1(=C(O)C(O)=C(C)O1) CC1(=C(O)C(OC)=C(C)O1) RXN-16917 L-23-DIAMINOPROPANOATE CPD-18251 C(=O)([O-])C([N+])C[N+] C(NC(N)=O)C(C([O-])=O)[N+] RXN-17441 CPD-18849 CPD-18858 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-7657 ISOBUTANOL CPD-7000 CC(C)CO CC(C)[CH]=O RXN-8791 CPD-9067 CPD-9090 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) PREPHENATE-TRANSAMINE-RXN CPD-659 PREPHENATE C(C(CC1(C=CC(C=C1)O)C([O-])=O)[N+])([O-])=O C(=O)([O-])C(=O)CC1(C(=O)[O-])(C=CC(O)C=C1) DHBAMPLIG-RXN 2-3-DIHYDROXYBENZOATE CPD-62 C(C1(=CC=CC(=C1O)O))([O-])=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP([O-])(=O)OC(=O)C4(C=CC=C(O)C(O)=4) RXN66-555 4-P-PANTOTHENATE R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE CC(C(C(=O)NCCC(=O)[O-])O)(COP([O-])([O-])=O)C CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NC(CS)C(=O)[O-] RXN-1728 CPD-2187 CPD-2188 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O RXN-15453 CPD-16670 CPD-9905 C=CC3(CC[CH]2(C1(CCCC(C)(C)[CH]1C(O)C=C2C3)C))C C=CC2(CCC3(C1(CCC(C4(C1C(C=C(C2)3)OC4=O)C)O)C))C RXN-11069 CPD-12019 CPD-12021 COC2(C=CC1(=C(C(CC=O)=CN1)C=2)) COC2(C=CC1(=C(C(CCO)=CN1)C=2)) RXN-11669 CPD-14242 CPD-7901 CCCCCCCCCCCC(=O)CC([O-])=O CCCCCCCCCCCC(=O)C RXN-8220 17-O-ACETYLNORAJMALINE CPD-4241 CCC4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) CCC4([CH]3(C5(C(O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) RXN-9448 CPD-10101 CPD-10080 C(O)C1(C([N+])C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) C(O)C2(C(NC(=O)C(CC1(C=CC(O)=CC=1))[N+])C(O)C(O2)N3(C4(=C(N=C3)C(N)=NC=N4))) RXN-5603 CPD-341 INDOLE_ACETALDEHYDE C2(=C(CCO)C1(C=CC=CC=1N2)) C(CC1(C2(=C(NC=1)C=CC=C2)))=O RXN-12258 CPD-9911 CPD-13149 CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C CC(C)=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)C)C)C)C)C RXNI-3 MAL OXALACETIC_ACID C(=O)([O-])CC(O)C([O-])=O C(C([O-])=O)C(=O)C([O-])=O RXNN-386 CPDN-384 CPDN-385 C(=O)([O-])C1(O)(C=CC2(C(O1)=CC=CC=2)) C1(C=CC(O)=C(C=CC(=O)C(=O)[O-])C=1) RXN-8761 CPD-9040 CPD-9041 CC4(C7(N8([Co--]25([N+]1(C(=C(CCC(=O)[O-])C(CC(=O)[O-])C=1C=C3(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C(N23)=CC6(C(CCC(=O)[O-])C(C=4[N+]5=6)(C)CC([O-])=O)))CC(=C(CCC(=O)[O-])C(CC(=O)[O-])=7)8))))) CC2(OC(=O)CC9(C)(C(CCC(=O)[O-])C1(=CC6(=[N+]5([Co--]34(N1C2(C8([N+]3=C(CC7(N4C(CC5=C(CCC(=O)[O-])C(C)(CC(=O)[O-])6)=C(CC(=O)[O-])C(CCC(=O)[O-])=7))C(C)(CCC(=O)[O-])C(CC(=O)[O-])=8))9)))))) RXN-16056 CPD-11446 CPD-17301 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(CCCC(O)(C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)C)C=CC=C(C=CC=C(C(=O)CCC(O)(C)C)C)C RXN-11427 CPD-12404 CPD-12405 C(#N=O)CCCCCCCCSC CSCCCCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO RXN-9003 ALL-TRANS-HEXAPRENYL-DIPHOSPHATE 3-HEXAPRENYL-4-HYDROXYBENZOATE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-] CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C LEUKOTRIENE-A4-HYDROLASE-RXN CPD-8892 6Z8E10E14Z-5S12R-512-DIHYDROXYI CCCCCC=CCC=CC=CC=C[CH]1(O[CH]1CCCC(=O)[O-]) CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)[O-] RXN-16928 CPD-18246 CPD-18247 CC6(OC5(C(=C(O)C4(C(O)=C(C3(=C(O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C=C(OC)3))))C(OC)=CC=4C=5))C(=O)C=6)) CC6(OC5(C(=C(O)C4(C(O)=C(C3(=C(O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(O)=C(OC)3))))C(OC)=CC=4C=5))C(=O)C=6)) RXN-9879 CPD-10624 CPD-10626 C1(=C(C(Cl)=CC(O)C(O)1)Cl) C1(C(=C(Cl)C=C(O)C(O)=1)Cl) RXN-8792 CPD-9097 CHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-642 CPD-963 CPD-981 CC1(=CC2(=C(NC1=O)C=CC=C2)) CC2(=CC1(=C(C=CC(C1O)O)NC2=O)) RXN-8018 CPD-7403 CPD-7404 C2(N=C(NC1(CC1))N=C(N=2)N)(N) C2(N=C(O)N=C(NC1(CC1))N=2)(N) RXN-11652 CPD-12615 CPD-12616 CC(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C CC(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CC(=O)C(OC)(C)C)C)C)C RXN-11934 CPD-12910 EPISTEROL CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1C2CCC(C)34)))) RXN-3542 DAIDZEIN FORMONONETIN C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) COC1(=CC=C(C=C1)C3(=COC2(C(=CC=C(O)C=2)C3=O))) RXNQT-4361 CPDQT-433 CPDQT-435 COC2(C1(=C(NC=C(CN=C=S)1)C=CC=2)) COC2(C1(=C(NC=C(CNC(=S)SCC(NC(=O)C([N+])CCC(=O)[O-])C(=O)NCC(=O)[O-])1)C=CC=2)) RXN-12398 CPD-13376 CPD-13375 C8(C(C(C(C(OCC7(OC(OC2(C(O)C(O)C(OC(COC1(C(C(C(CO1)O)O)O))2)OC5(C(O)C(O)C(OC(COC3(C(C(C(CO3)O)O)OC4(C(C(C(C(O4)CO)O)O)O)))5)OC6(C(O)C(O)C(O)OC(CO)6))))C(O)C(O)C(O)7))O8)O)O)O) C1(C(C(C(C(O1)OCC2(OC(C(O)C(O)C(O)2)OC4(C(O)C(O)C(OC(COC3(C(C(C(CO3)O)O)O))4)OC6(C(O)C(O)C(OC(COC5(C(C(C(CO5)O)O)O))6)OC7(C(O)C(O)C(O)OC(CO)7)))))O)O)O) 2-HYDROXYBIPHENYL-3-MONOOXYGENASE-RXN CPD-946 BIPHENYL-23-DIOL C1(C=CC(=CC=1)C2(C=CC=CC=2O)) C1(C=CC(=CC=1)C2(=CC=CC(O)=C(O)2)) RXN-6424 CPD-6121 CPD-6123 C(CC[N+])[N+]CCCC=O C1(=[N+](CCC[N+])CCC1) RXN-16740 CPD-18058 CPD-18057 CC=C(C)C=C(C)C=C(C=CC=C(C(C1(=CC(CCO)NC(=O)1))=O)C)C CC=C(CO)C=C(C)C=C(C=CC=C(C(=O)C1(=CC(CCO)NC(=O)1))C)C RXN-2202 CPD-479 2-2-METHYLTHIOETHYLMALIC-ACID CSCCC(C([O-])=O)=O CSCCC(CC([O-])=O)(O)C(=O)[O-] IMIDPHOSDEHYD-RXN D-ERYTHRO-IMIDAZOLE-GLYCEROL-P IMIDAZOLE-ACETOL-P C1(NC=NC=1C(C(O)COP(=O)([O-])[O-])O) C1(NC=NC=1CC(COP([O-])(=O)[O-])=O) RXN-11382 GLYCEROL L-GLYCERALDEHYDE C(C(O)CO)O [CH](=O)C(CO)O 1.10.3.8-RXN SULOCHRIN CPD-1907 CC2(=CC(=C(C(=O)C1(C(C(OC)=O)=CC(O)=CC(OC)=1))C(O)=C2)[O-]) CC2(=CC(O)=C1(C(=O)C3(OC1=C2)(C(OC)=CC(=O)C=C(C(OC)=O)3))) RXN-8300 CPD-8079 CPD-8080 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O RXN-16688 CPD-17968 CPD-17987 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C([O-])=O)C([O-])=O)C(OC1(OC(CO)C(O[R])C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C([O-])=O)C([O-])=O)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O[R])C(O)C(NC(=O)C)1))C3(COC(C(NC(=O)C)2)O3)) GSPSYN-RXN SPERMIDINE GLUTATHIONYLSPERMIDINE C([N+])CC[N+]CCCC[N+] C([N+])CC[N+]CCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC([N+])C([O-])=O RXN-11712 CPD-12671 CPD-12672 C(Cl)C(O)C(O)C(O)C=O C(Cl)C1(C(O)C(O)C(=O)O1) RXN-9705 VITEXIN VITEXIN-2-O-B-L-RHAMNOSIDE C(C4(C(C(C(C(C1(=C(C=C(C2(=C1OC(=CC2=O)C3(C=CC(=CC=3)O)))O)[O-]))O4)O)O)O))O CC1(OC(C(C(C(O)1)O)O)OC2(C(C(O)C(CO)OC2C5(C([O-])=CC(O)=C4(C(=O)C=C(C3(C=CC(O)=CC=3))OC4=5)))O)) CREATINASE-RXN CREATINE SARCOSINE C(C(=O)[O-])N(C)C(N)=[N+] C[N+]CC(=O)[O-] RXN-15636 CPD-16865 CPD-16866 CC(CC(=O)[O-])C1(C=CC(S(=O)(=O)[O-])=CC=1) CC(=O)C1(C=CC(S(=O)(=O)[O-])=CC=1) RXN0-4361 D-BETA-D-HEPTOSE-17-DIPHOSPHATE D-BETA-D-HEPTOSE-1-P C(OP([O-])(=O)[O-])C(O)[CH]1(C(O)C(O)C(O)C(OP([O-])(=O)[O-])O1) C(C([CH]1(OC(C(C(C1O)O)O)OP([O-])(=O)[O-]))O)O RXN-9230 CPD-9610 CPD-9864 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-])C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C)C)C INDOLE-3-ACETALDEHYDE-OXIDASE-RXN INDOLE_ACETALDEHYDE INDOLE_ACETATE_AUXIN C(CC1(C2(=C(NC=1)C=CC=C2)))=O C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-11587 CPD-12585 CPD-12586 CC(C)=CCCC(=CCCC(C)=CC(=O)[O-])C CC(C)=CCCC(=CCCC(C)=CC(=O)OC)C RXN-3941 CPD-15555 DIOXINDOLE-3-ACETATE C([O-])(=O)CC1(=C(O)NC2(C=CC=CC1=2)) C([O-])(=O)CC1(O)(C(=O)NC2(C=CC=CC1=2)) RXN-10107 CPD-10849 CPD-10845 CC1(=C(Cl)C(=CC([O-])=O)OC(=O)1) CC(=C(Cl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g]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(CO)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-12036 CPD-10813 CPD-13008 C(C(CC1(=CC=C(C(=C1)I)OC2(=CC(=C(C(I)=C2)O)I)))[N+])([O-])=O C(C(CC1(=CC=C(C=C1)OC2(=CC(I)=C(C(I)=C2)O)))[N+])([O-])=O 2.1.1.140-RXN S-COCLAURINE S-N-METHYLCOCLAURINE C1([N+]C(C2(C(C1)=CC(=C(C=2)O)OC))CC3(=CC=C(C=C3)O)) C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC=C(C=C3)O))C) RXN-10129 CPD-10868 CPD-9152 C1(=CC(Cl)=CC(=C1)O) C1(C=C(C(=CC=1Cl)O)O) RXN-13091 CPD-17102 CPD-14104 C(O)(O)C1(OC([CH]=O)=CC=1) C([O-])(=O)C1(OC([CH]=O)=CC=1) RXN-3164 INDOLE-3-ACETYL-BETA-4-D-GLUCOSE INDOLE_ACETATE_AUXIN C2(NC3(=C(C(CC(OC1(C(O)C(O)C(O)OC(CO)1))=O)=2)C=CC=C3)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-8283 APIGENIN CPD-8062 C2(C(C=CC(C1(C(=CC(=CC(O)=1)O)O))=O)=CC=C(C=2)O) C(C3(C(C(C(C(OC1(=CC(=CC(=C1C(C=CC2(C=CC(=CC=2)O))=O)O)O))O3)O)O)O))O RXN-15040 CPD-4888 CPD-8835 C=CC(CCC=C(C)C)=C C=CC(=C)CC(O)C=C(C)C RXN-11447 CPDQT-274 CPD-12420 C(O)CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C(OC(C1(C=CC=CC=1))=O)CCCC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2) RXN-13794 CPD-14815 CPD-14818 CCC2(C[N+]3(CCC1(=CC(OC)=C(OC)C=C1[CH](CC2CC=O)3))) CCC3(C[N+]4([CH](C[CH](C[CH]2(C1(C(=CC(O)=C(O)C=1)CC[N+]2)))3)C5(C(CC4)=CC(OC)=C(OC)C=5))) RXN-7739 CHLOROPHYLLIDE-A CPD-7061 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC5(=C(C)C6(=CC1(C(C)C(CCC(=O)[O-])C(N=1)=C3([C-](C(OC)=O)C(=O)C2(C(C)=C(NC=23)C=C4(C(CC)=C(C)C(=N4)C=C5N6)))))) RXN-9565 CPD-10209 CPD-10208 CCCCC1(C(=O)C([O-])=C(C)O1) CCCC=C1(C(=O)C([O-])=C(C)O1) RXN-15353 CPD-16559 CPD-16560 CC7(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C6(C(C=3)=C([O-])C=C(OC5(OC(COC(=O)C4(C=CC(O)=CC=4))C(O)C(O)C(O)5))C=6))))O7) CC8(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C7(C(C=3)=C([O-])C=C(OC6(OC(COC(=O)C5(C=CC(OC4(OC(CO)C(O)C(O)C(O)4))=CC=5))C(O)C(O)C(O)6))C=7))))O8) RXN-8436 CPD-8253 CPD-8254 C(O)C2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2) C(C3(C(O)C(O)C(O)C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2))O3))O RXN-15432 CPD-13924 CPD-16675 C=CC1(C(C)[CH]2([CH](C(O)C=1)C3(C)([CH](CC2)C(C)(C)CCC3))) C=CC3(C(C)C2(C(C1(CCC(C(C1CC2)(C)C)O)(C))C(C=3)=O)) RXN-1142 CONIFERYL-ALDEHYDE 5-HYDROXY-CONIFERALDEHYDE COC1(=CC(C=CC=O)=CC=C(O)1) COC1(=CC(C=CC=O)=CC(O)=C(O)1) RXN-15498 CPD-16740 CPD-16741 CC1(OC1CCC2(C)([CH](O)CCC3(C)([CH]2CC[CH]4(C(C)3C5(=C(C4)C6(=C(N5)C=CC=C6))))))(C) CC(O)(C)[CH]1(O[CH]2(C(C)(CC1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) 2-HEXADECENAL-REDUCTASE-RXN PALMITALDEHYDE CPD-292 CCCCCCCCCCCCCCC[CH]=O CCCCCCCCCCCCCC=C[CH]=O RXN-8518 CPD-8707 CPD-8708 CC(C3(=CCC2(C1(C(C(CCC1)(C=O)C)CCC2=C3)C)))C CC(C3(=CCC2(C1(C(C(CCC1)(C(=O)[O-])C)CCC2=C3)C)))C RXN-17253 CPD-18666 CPD-7063 CCC1(=C(C)C3(=NC1=CC6(=C(C)C7(C(=O)[C-](C(OC)=O)C(=C2(C(CCC(=O)[O-])C(C)C(=N2)C=C5(C(C)=C(C=C)C4(OC34)(N5))))C(N6)=7)))) CCC1(C(C)=C(NC=1C=C4(C(C)=C5(C(=O)[C-](C(OC)=O)C(C2(C(CCC(=O)[O-])C(C)C(N=2)=CC3(C(C)=C(C=C)C(=O)N3)))=C(N4)5)))C=O) RXN-13040 2-DEHYDRO-3-DEOXY-D-GLUCONATE 4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE C(=O)([O-])C(=O)CC(O)C(O)CO [CH](=O)C(C(CC(C([O-])=O)=O)O)O RXN-15089 CPD-11690 GLYCEROL CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O C(C(O)CO)O RXN-10907 NOREPINEPHRINE DIHYDROXYPHENYLGLYCOLALDEHYDE C1(C=C(O)C(=CC=1C(C[N+])O)O) C(=O)C(O)C1(C=CC(O)=C(O)C=1) ANTHRANILATE-N-METHYLTRANSFERASE-RXN ANTHRANILATE CPD-402 C(C1(C(=CC=CC=1)N))(=O)[O-] CNC1(=CC=CC=C1C([O-])=O) RXN-11404 DIHYDROXYINDOLE CPD-12373 C1(=CNC2(=C1C=C(O)C(O)=C2)) C1(=CNC2(C1=CC(=O)C(=O)C=2)) R229-RXN CPD-366 CPD-367 C([O-])(=O)C(CS(=O)(=O)[O-])OP(=O)([O-])[O-] C(=O)([O-])C(O)CS([O-])(=O)=O PNPOXI-RXN PYRIDOXINE-5P PYRIDOXAL_PHOSPHATE CC1(=NC=C(COP([O-])(=O)[O-])C(=C(O)1)CO) CC1(N=CC(=C(C=1O)C=O)COP(=O)([O-])[O-]) RXN-8940 ISOPROPYLAMINE CPD-9372 CC([N+])C CC(NC(CCC(C(=O)[O-])[N+])=O)C RXN-17581 VINYL-CHLORIDE CPD-19004 C=CCl C1(OC(Cl)1) RXN1G-811 CPD1G-108 CPD1G-774 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC1(OC(C(O)C(O)C(O)1)OP(=O)([O-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C))C(O)CCCCCCCCCCCCCCCCC2(CC2C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(COP(=O)([O-])[O-])O1))O2))C(O)CCCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC) RXN-13284 SQUALENE CPD-14263 CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(=CCCC(C)=CCCC=C(CCC=C(C)CCC(C)C(=C)C)C)C DEOXYADENOSINE-KINASE-RXN DEOXYADENOSINE DAMP C(O)C1(OC(CC(O)1)N3(C=NC2(=C(N)N=CN=C23))) C(C3(C(CC(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O))OP([O-])([O-])=O RXN-16663 CPD-17948 CPD-17940 C2(=O)(C(N)=C1(SSC=C1N2)) CC(=O)NC1(C(=O)NC2(=CSSC=12)) RXN-13841 CPD-14853 CPD-14854 COC3(=CC(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=C3)OC)) COC1(=C(O)C(=CC=C(OC)1)C2(OC3(C(C(=O)C=2OC)=C(O)C=C(OC)C=3))) RXN-15958 CPD-17195 CPD-17196 CC(O)(C)C1(OC3(C2(OC(C1)2)C4(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) CC(O)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) RXN-12696 CPD-8131 CPD-13683 C1(C=C2(C(=CC=1)C=C(O)C=C2)) C1(C=CC2(C=C(C=CC(C=1)=2)OC3(OC(C(C(C3O)O)O)CO))) PROTOPORGENOXI-RXN PROTOPORPHYRINOGEN PROTOPORPHYRIN_IX C=CC1(=C5(NC(=C1C)CC2(=C(C(=C(N2)CC3(NC(=C(C=3CCC([O-])=O)C)CC4(=C(C(=C(N4)C5)C)C=C)))CCC(=O)[O-])C))) C=CC1(C(C)=C2(C=C5(C(C)=C(CCC([O-])=O)C(C=C4(C(CCC([O-])=O)=C(C)C(=CC3(C(C=C)=C(C)C(=CC=1N2)N=3))N4))=N5))) RXN-12732 CPD-13719 CPD-13720 C[Se+](C)CCC[N+] C[Se+](C)CCC=O RXN-16255 CPD-3402 CPD-17501 COC1(=CC=C2(C(=C1)O[CH]3(C4(C=CC(O)=CC(OC[CH]23)=4)))) COC1(=CC(=C(C=C1)C2(CC3(=CC=C(C=C(OC2)3)O)))O) RXN-12613 CPD-13578 HMP CC1(=NC(=C(C[N+])C=N1)N) CC1(N=C(C(=CN=1)CO)N) 3-ISOPROPYLMALDEHYDROG-RXN 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE CPD-7100 CC(C)C(C([O-])=O)C(C([O-])=O)O CC(C(C(=O)[O-])C(=O)C(=O)[O-])C RXN-17689 CPD-12990 CPD-19105 C(C1(C=CCC2([CH]1NC3(CC=CC(C([O-])=O)C(N=2)=3))))(=O)[O-] C(C1(C=CCC2([CH]1NC3(C=CC=CC(N=2)=3))))(=O)[O-] RXN-9102 CPD-9602 CPD-9603 C(C1(C(C(C(C(O1)N2(C(=O)C(CC(NC(CC(=O)[O-])C([O-])=O)=O)C3(C=CC=CC2=3)))O)O)O))O C(O)C1(OC(C(O)C(O)C(O)1)OC4(C(CO)OC(N2(C3(C(C(C2=O)CC(=O)NC(C(=O)[O-])CC([O-])=O)=CC=CC=3)))C(O)C(O)4)) ENZRXN-201-RXN BUTANOL BUTANAL CCCCO CCC[CH]=O RXN-11746 CPD-12708 CPD-12709 C(F)[CH]=O C(F)C([O-])=O RXN-14312 CPD-15210 CPD-15211 CC(C)CC1(NC(=O)C(CC(C)C)NC(=O)1) CC(C)CC1(=[N+]([O-])C([O-])=C(CC(C)C)[N+]([O-])=C([O-])1) RXN-15527 34-DICHLOROANILINE CPD-10626 C1(C(N)=CC(=C(C=1)Cl)Cl) C1(C(=C(Cl)C=C(O)C(O)=1)Cl) RXN-8620 CPD-8848 CPD-8846 C=CC(CCC=C(CCC=C(CCC=C(C)C)C)C)(C)O C=CC=C(CCC=C(CCC=C(C)C)C)C GPH-RXN CPD-67 GLYCOLLATE C(OP([O-])(=O)[O-])C([O-])=O C(C(=O)[O-])O RXN-12902 N5-METHYLGLUTAMINE CPD-404 CNC(=O)CCC([N+])C(=O)[O-] C[N+]C(C(=O)[O-])CCC([O-])=O RXN-14827 CPD-15739 CPD-15732 CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C(C([O-])=O)4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O RXN-9153 TRICHLOROETHENE CPD-9673 C(=C(Cl)Cl)Cl C(CO)(Cl)(Cl)Cl DCMP-DEAMINASE-RXN DCMP DUMP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP([O-])([O-])=O C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) RXN-2562 DELTA-TOCOPHEROL BETA-TOCOPHEROL CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=CC(O)=CC(=C(O1)2)C)) CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=C(C(O)=CC(=C(O1)2)C)C)) RXN-10424 CPD-11221 3-4-DIHYDROXYBENZOATE C(=O)([O-])C1(=CC(O)(Cl)[CH](O)C=C1) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] HISTIDPHOS-RXN L-HISTIDINOL-P HISTIDINOL C1(NC=NC=1CC(COP([O-])(=O)[O-])[N+]) C1(NC=NC=1CC(CO)[N+]) RXN-16373 CPD-9539 CPD-17611 COC1(C=CC(=CC=1O)C3(=COC2(=C(C=CC(O)=C2)C3=O))) COC1(C=CC(=CC=1O)C4(=COC3(C(=CC=C(OC2(C(C(C(O)C(O2)CO)O)O))C=3)C4=O))) RXN-16854 CPD-18194 CPD-18196 CC(=CCCC(C)=CCCC(C)=CCCC(C)CCCC(C)=CCC2(=C(C)C(=O)C1(=C(C=CC=C1)C(=O)2)))CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CO CC(=CCCC(C)=CCCC(C)=CCCC(C)CCCC(C)=CCC2(=C(C)C(=O)C1(=C(C=CC=C1)C(=O)2)))CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COS([O-])(=O)=O RXN-13068 CPD-14083 CPD-14081 C1(=C(C(=O)NC(O)=C1)[O-]) C1([O-])(=NC(=O)C(O)=CC1=C2(C([O-])=NC(=O)C(O)=C2)) RXN-14463 CPD-15323 CPD-15324 C(=O)([O-])CC(O)(C([O-])=O)CC1(C=CC=CC=1) C([O-])(=O)C(C(O)C(=O)[O-])CC1(C=CC=CC=1) RXN-9077 CPD-9568 CPD-9567 C2(=C(CC(NC(CC(=O)[O-])C([O-])=O)=O)C3(C=CC=CC(N(C1(C(C(C(C(O1)CO)O)O)O))2)=3)) C1(=C(CC(=O)[O-])C3(C=CC=CC(N1C2(C(C(C(C(O2)CO)O)O)O))=3)) RXN-10753 CPD-11556 CPD-11587 CC3(C=C(O)C=C2(OC(O)(CC1(=CC([O-])=CC(=O)O1))CC(=O)C2=3)) CC1(=CC(O)=C3(C(=C1)CC2(=CC=CC(O)=C2C(=O)3))) RXNQT-4169 CPDQT-28 CPDQT-33 CSCCCCCC(=O)C([O-])=O CSCCCCCC(O)(CC(=O)[O-])C(=O)[O-] RXN-13382 CPD-14352 CPD-14354 CC9(C(OC2(CC(OC1(CC(O)C(O)C(C)O1))C(O)C(C)O2))=CC8(C(=C(O)C7(C(=O)C6(OC5(CC(OC4(CC(OC3(CC(O)(C)C(O)C(C)O3))C(O)C(C)O4))C(O)C(C)O5))(C(C(C(=O)C)=C(O)C(OC)[CH]6CC=7C=8)=O)))C(O)=9)) CC9(C(OC2(CC(OC1(CC(O)C(O)C(C)O1))C(O)C(C)O2))=CC8(C(=C(O)C7(C(=O)C6(OC5(CC(OC4(CC(OC3(CC(O)(C)C(O)C(C)O3))C(O)C(C)O4))C(O)C(C)O5))(C(OC(C(=O)C)=C(O)C(OC)[CH]6CC=7C=8)=O)))C(O)=9)) L-PIPECOLATE-OXIDASE-RXN L-PIPECOLATE CPD-7682 C1(CCCC(C([O-])=O)[N+]1) C(C1(CCCC=N1))([O-])=O DCDPC-RXN CPD-1943 3-4-DIHYDROXYBENZOATE C(=O)([O-])C1(O)(C=CC(=CC(O)1)C(=O)[O-]) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] RXN-8521 CPD-8710 CPD-8711 CC(=C3(CCC2(C1(C(C(CCC1)(C(O)O)C)CCC2=C3)C)))C CC(=C3(CCC2(C1(C(C(CCC1)(C=O)C)CCC2=C3)C)))C RXN-4821 DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE L-ALPHA-AMINO-EPSILON-KETO-PIMELATE C1(CC(=NC(C1)C([O-])=O)C([O-])=O) C([O-])(=O)C(CCCC(C([O-])=O)=O)[N+] RXN-12293 CPD-8847 MEK C=CC(C)=O CCC(C)=O RXN-17479 CPD-18887 CPD-18885 CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-685 CPD-12313 CPD-1021 CC(=O)N(O)CCCNC(=O)CC(O)(C([O-])=O)CC(NCCCN(O)C(=O)C)=O CCCCCCCC=CC(=O)N(O)CCCNC(CC(O)(C([O-])=O)CC(NCCCN(O)C(C)=O)=O)=O RXN-8755 PURINE HYPOXANTHINE C1(=NC=NC2(NC=NC1=2)) C1(NC2(=C(N=1)N=CNC(=O)2)) RXN-8700 S-RETICULINE CPD-8924 C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC(=C(OC)C=C3)O))C) COC3(=C(OC)C=C1(C(C([N+](CC1)C)CC2(=CC(=C(OC)C=C2)O))=C3)) PRIBFAICARPISOM-RXN PHOSPHORIBOSYL-FORMIMINO-AICAR-P PHOSPHORIBULOSYL-FORMIMINO-AICAR-P C(NC1(OC(COP([O-])(=O)[O-])C(O)C(O)1))=NC3(=C(C(N)=O)N=CN(C2(OC(COP([O-])(=O)[O-])C(O)C(O)2))3) C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CN=CNC1(=C(N=CN1C2(C(O)C(C(COP(=O)([O-])[O-])O2)O))C(=O)N) RXN-10852 CPD-14 S2O3 O=S(=O)([O-])SSS(=O)(=O)[O-] O=S(=O)([O-])S RXN66-362 CPD66-29 ANDROST4ENE CC24(CCC(=O)CC(=CC[CH]1([CH]3(CCC(=O)C(CC[CH]12)(C)3)))4) CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) RXN-14645 TYRAMINE CPD-58 C1(C=C(O)C=CC(CC[N+])=1) C(C(C1(C=CC(=CC=1)O))O)[N+] RXN-710 CPD-708 CPD-698 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-7660 PHYTYL-PYROPHOSPHATE CPD-7003 CC(CCCC(CCCC(CCCC(=CCOP([O-])(=O)OP([O-])(=O)[O-])C)C)C)C CC(=CCCC(CCCC(CCCC(=CCOP([O-])(=O)OP([O-])(=O)[O-])C)C)C)C RXN-10666 CPD-11463 CPD-11464 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C)C)C)C)C)C MANNPDEHYDROG-RXN MANNITOL-1P FRUCTOSE-6P C(C(C(C(C(COP([O-])([O-])=O)O)O)O)O)O C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) 2.7.1.90-RXN FRUCTOSE-6P FRUCTOSE-16-DIPHOSPHATE C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) C(C1(C(C(C(O1)(COP(=O)([O-])[O-])O)O)O))OP([O-])(=O)[O-] 1.5.3.12-RXN DIHYDROSANGUINARINE SANGUINARINE C4(C2(C(=CC=C1(OCOC1=2))C3(C=CC5(C=C6(OCOC(=CC(C=3N(C)4)=5)6))))) C[N+]2(C1(C5(=C(C=CC=1C3(C=CC4(OCOC(C(C=2)=3)=4)))C=C6(C(=C5)OCO6)))) RXN-14667 DTDP-DEOH-DEOXY-MANNOSE CPD-15495 CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(=O)C(O)C(O)2))O3)) CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)(C)C(=O)C(O)C(O)2))O3)) RXN-9821 CPD-10537 CPD-10536 CC45(CCC(O)CC(CCC3(C(CCC2(C)(C(C1(COC(=O)C=1))CCC(O)23))4))5) CC56(CCC(OC1(OC(CO)C(O)C(O)C(O)1))CC(CCC4(C(CCC3(C)(C(C2(COC(=O)C=2))CCC(O)34))5))6) RXN-6522 CPD1F-97 CPD-6202 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(CO)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(CO)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) 1.6.5.7-RXN HYDROXYBENZOQUINONE CPD-8130 C1(=CC(=O)C([O-])=CC(=O)1) C1(C=C(C(=CC(O)=1)O)O) RXN-9582 CPD-10225 CPD-10226 C(OP([O-])([O-])=O)C1(OC(O)C(O)C([N+])C(O)1) C(OP(=O)([O-])[O-])C1(C(O)C([N+])C(O)(CO)O1) RXN-17145 CPD-18537 CPD-18545 C(=O)([O-])C(O)C(NC1(=C(N)C=CC=C1))C(=O)[O-] C(=O)([O-])C(=O)C(NC1(=C(N)C=CC=C1))C(=O)[O-] RXN-15611 CPD-16844 CPD-16848 C5(C=C4(C(NC=C(C1(C(=O)C(O)=C(C(=O)C(O)=1)C2(C3(C(NC=2)=CC=CC=3))))4)=CC=5)) C5(C=C4(C(NC=C(C1(C(O)C([O-])=C(C(O)C([O-])=1)C2(C3(C(NC=2)=CC=CC=3))))4)=CC=5)) RXN-7580 ENT-KAUR-16-EN-19-AL CPD1F-132 C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C=O)CCCC(C)2[CH]3CC4)))) C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C([O-])=O)CCCC(C)2[CH]3CC4)))) RXN-13695 CPD-14737 CPD-6481 C=CCC3(=CC(=C(OC1(C(C(C(O)C(O1)COC2(C(C(O)C(CO2)O)O))O)O))C=C3)OC) C=CCC1(C=CC(=C(C=1)OC)O) RXN-7883 CPD1F-129 CPD-7202 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(C=CC=O)=CC=CC=C(C=CC=O)C RXN-8189 CPD1F-130 CPD-7852 CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(CC2(C)C)O)C) RXN-14543 CPD-15416 CPD-15415 CC(C)=CCC1(C(O)=CC=C(C=1)C(NC2(C(=O)OC3(=C(C([O-])=2)C=CC(O)=C3)))=O) CC(C)=CCC1(C(O)=CC=C(C=1)C(NC2(C(=O)OC3(=C(C([O-])=2)C=CC(O)=C(C)3)))=O) RXN-9030 CPD-9517 CPD-9518 C=C(OC1(C=CC=C(C1[N+])C(=O)[O-]))C(=O)[O-] C([O-])(=O)C1(C([N+])C(O)C=CC=1) RXN-14400 CPD-15250 CPD-15253 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP([O-])([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C RXN-8140 CPD-7383 CPD-7140 C(C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(C=CC(=CC=3)O))=4)[O-])[O-]))))OC(C=CC5(=CC(=C(C=C5)O)O))=O C(O)C6(C(C(C(C(OC3(=CC([O-])=CC2([O+]=C(C1(=CC=C(O)C=C1))C(=CC=23)OC5(C(O)C(O)C(O)C(COC(=O)C=CC4(=CC=C(O)C(O)=C4))O5))))O6)O)O)O) RXN-15061 CPD-15946 CPD-15945 CCC1(C(C=C(C)C=CC(=O)C(C)CC(CCO)C(C(C)C(O)CC(=O)O1)OC2(OC(C)C(O)C([N+](C)C)C(O)2))C) CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC2(OC(C)C(O)C([N+](C)C)C(O)2))C) RXN-2981 INDOLE-3-ACETYL-ALA INDOLE_ACETATE_AUXIN CC(C([O-])=O)NC(CC2(C1(C=CC=CC=1NC=2)))=O C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-9579 CPD-10220 CPD-10223 C(O)C1(C(O)C(=O)C(O)C(O1)OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3))) C(O)C1(C(O)C([N+])C(O)C(O1)OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3))) RXN-16309 CPD-17568 CPD-17571 C1(CC(C(CC([N+]([O-])=O)1)[N+](=O)[O-])=O) C([N+]([O-])=O)CC([N+]([O-])=O)CCC([O-])=O RXN-10924 CPD-11786 CPD-11789 C2(NC1(C=CC=CC=1C=2C3(C(=C(C([O-])=O)NC(C([O-])=O)=3)C4(=CNC5(=C4C=CC=C5))))) C1(=CC4(=C(C=C1)NC3(C5(=C(C2(C(=O)NCC=2C=34))C6(=C(N5)C=CC=C6))))) RXN-11725 CPD-12684 CPD-12674 C([O-])(=O)C([N+])C[CH]1(CCCC=C1) CC23(C(C(NC(C(O)[CH]1(C=CCCC1))(C(=O)O2)3)=O)CCCl) RXNQT-4333 CPDQT-419 CPDQT-300 CSCCCCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) CSCCCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-9244 CONIFERYL-ALCOHOL CPD-9875 COC1(=CC(C=CCO)=CC=C(O)1) CC(OCC=CC1(=CC(=C(C=C1)O)OC))=O RXN-3962 N-6-AMINOHEXANOYL-6-AMINOHEXANOATE CPD-884 C(CCCCC(=O)[O-])NC(=O)CCCCC[N+] C(CCCCC(=O)[O-])[N+] RXN-12079 GALACTITOL CPD-13036 C(C(C(C(C(O)CO)O)O)O)O C(O)C(O)C(O)C(=O)C(O)CO RXN-8366 CPD-8165 CPD-8167 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCCCCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCCCCC)=O 2.1.1.94-RXN 16-HYDROXYTABERSONINE CPD-7164 CCC25(C=CC[N+]4(CCC1(C3(C=CC(O)=CC(NC1=C(C(=O)OC)C2)=3))[CH]45)) CCC25(C=CC[N+]4(CCC1(C3(C=CC(OC)=CC(NC1=C(C(=O)OC)C2)=3))[CH]45)) RXN-16507 CPD-17739 CPD-17740 CCCCCC=CCC=CCCCCCCCC(=O)NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NCCC3)=O))=O)C(O)CC4(=CC=C(O)C=C4)))=O) CCCCCC=CCC=CCCCCCCCC(=O)NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NC(O)C(O)C3)=O))=O)C(O)CC4(=CC=C(O)C=C4)))=O) RXN-13537 PHENYLACETALDOXIME PHENYLACETALDEHYDE C1(C=CC(CC=NO)=CC=1) [CH](=O)CC1(=CC=CC=C1) RXN-9902 CPD-10616 CPD-10646 CC1(C(O)=C(O)C=C(Cl)C=1) CC(=CC(Cl)=CC([O-])=O)C([O-])=O RXN-8579 CPD-1422 4-METHYLBENZYL-ALCOHOL CC1(C=CC(C)=CC=1) CC1(C=CC(=CC=1)CO) RXN-14930 8-AMINO-7-OXONONANOATE DIAMINONONANOATE CC(C(CCCCCC([O-])=O)=O)[N+] CC(C(CCCCCC([O-])=O)[N+])[N+] RXN-17480 CPD-18885 CPD-18890 CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-16884 CPD-18208 CPD-18210 CC2(C1(C(=O)C3(C(OC=1C=C(O)C=2)=CC4(C=C(O)C=C(O)C(C(O)=3)=4)))) CC2(C1(C(=O)C3(C(OC=1C=C(O)C=2)=CC4(C(O)=C(O)C=C(O)C(C(O)=3)=4)))) RXN-7486 CPD-6882 CPD-6885 C3(C=C1(C(OC2(C(C1=O)=C(C=C([O-])C=2)O))=C(C=3)O)) C2(C=C(O)C3(OC1(C(=C(O)C=C([O-])C=1)C(=O)C(C(O)=2)=3))) RXN-13125 CPD-14128 CPD-4821 C([N+])C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C([N+])C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C([N+])C(O)3))[N+])) RXN-7247 CPD-6741 CPD-6743 C1(O)(C(OP(=O)([O-])[O-])C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(O)1) RXN-13170 CPD-14164 CPD-14165 C2(C=C(C1(C=CC=C(O)C=1O))C(O)=C(C=2)O) C1(C=C(O)C(=C(C=1)C(C=CC=C(C(=O)[O-])O)=O)O) NMNAMIDOHYDRO-RXN NICOTINAMIDE_NUCLEOTIDE NICOTINATE_NUCLEOTIDE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) RXN-16194 CPD-17443 CPD-9298 C=CCSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O C=CCSCC([N+])C([O-])=O TRANS-RXN-274 CPD-17889 CPD-17889 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC4(OC(C(=O)[O-])C(O)C(OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)OC)C(O)C(O)C(O)2))C(O)3))C(O)4))O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC4(OC(C(=O)[O-])C(O)C(OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)OC)C(O)C(O)C(O)2))C(O)3))C(O)4))O))[O-])C RXN-7659 CPD-7003 CPD-7002 CC(=CCCC(CCCC(CCCC(=CCOP([O-])(=O)OP([O-])(=O)[O-])C)C)C)C CC(=CCCC(=CCCC(CCCC(=CCOP([O-])(=O)OP([O-])(=O)[O-])C)C)C)C RXN-9979 34-DIHYDROXYPHENYLPYRUVATE 34-DIHYDROXYPHENYLACETALDEHYDE C(C(CC1(C=CC(O)=C(O)C=1))=O)(=O)[O-] C1(=CC(=C(O)C=C1C[CH]=O)O) RXN-11998 CPD-12935 CPD-12930 CC(C=CC=C(C)C=CC=C(C)C=O)=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCCC(C)=1) CC(C=CC=C(C=CC=C(C([O-])=O)C)C)=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCCC(C)=1) RXN-15404 CPD-16640 CPD-16639 CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(OC)C(C(C(C)O5)O)O)) CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(OC)C(C(C(C)O5)O)OC)) RXN-13454 CPD-14427 CPD-14428 C2(C=CC1(=CC=C(C(=C1O2)O)O))(=O) C(O)C1(OC(C(O)C(O)C(O)1)OC2(C3(OC(=O)C=CC(C=CC(O)=2)=3))) RXN-16538 CPD-17792 CPD-17793 CC3(C1(OC2(C(Cl)=C(OC)C=C(O)C(C(=O)1)=2))C(OC)=CC(=O)C=3) CC3(C1(OC2(C(Cl)=C(OC)C=C(OC)C(C(=O)1)=2))C(OC)=CC(=O)C=3) TSMOS-RXN 4-TOLUENESULFONATE 4-SULFOBENZYL-ALCOHOL CC1(C=CC(=CC=1)S([O-])(=O)=O) C(C1(C=CC(S(=O)(=O)[O-])=CC=1))O RXN-947 CPD1F-95 CPD-475 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CC(O)CC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-14435 CPD-15005 CPD1F-766 C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=CC=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) DAHPSYN-RXN ERYTHROSE-4P 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P [CH](C(C(COP([O-])([O-])=O)O)O)=O C(=O)([O-])C(=O)CC(O)C(O)C(O)COP([O-])(=O)[O-] 3.1.3.74-RXN PYRIDOXAL_PHOSPHATE PYRIDOXAL CC1(N=CC(=C(C=1O)C=O)COP(=O)([O-])[O-]) CC1(N=CC(=C(C=1O)C=O)CO) MEVALONATE-KINASE-RXN MEVALONATE CPD-499 CC(O)(CCO)CC(=O)[O-] CC(O)(CCOP(=O)([O-])[O-])CC(=O)[O-] RXN-17047 CPD-18419 CPD-18421 CC2(C(=O)C(O)C1(CO)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(CO)(C4(CC(O)C(OC1C=2)C3(OC3)4)(C))) RXN-10010 CPD-16955 CPD-10767 CC(NC2(C=CC(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))=CC=2))C3(C(C)NC4(=C(N=3)C(=O)NC(N)=N4)) CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC3(=CC=C(CC(C(C(COP([O-])(=O)[O-])O)O)O)C=C3) RXN-8222 CPD-8898 CPD-14751 CCC4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N(C)[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) CCC4([CH]3(C5(C(O)C26(C1(C(=CC=CC=1)N(C)[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) RXN-9194 CPD-9758 GERANIOL CC(=CCCC(=CCOC(C)=O)C)C CC(C)=CCCC(=CCO)C RXN-4606 BENZYL-DESULFOGLUCOSINOLATE GLUCOTROPEOLIN C(O)C2(C(O)C(O)C(O)C(SC(CC1(=CC=CC=C1))=NO)O2) C(O)C2(C(O)C(O)C(O)C(SC(CC1(=CC=CC=C1))=NOS(=O)(=O)[O-])O2) RXN-9149 TRICHLOROETHENE CPD-9675 C(=C(Cl)Cl)Cl C(C([O-])=O)(Cl)(Cl)Cl RXN-15291 LUTEOLIN-7-O-BETA-D-GLUCURONIDE 5734-TETRAHYDROXYFLAVONE C4(=C(C1(OC3(C(C(C=1)=O)=C(C=C(OC2(C(C(C(C(C([O-])=O)O2)O)O)O))C=3)O)))C=C(C(=C4)O)O) C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) RXN-662 CPD-1002 CPD-1003 CC(C1(C=CC(CO)=CC=1))C CC(C1(C=CC(C=O)=CC=1))C RXN-8763 CPD-9042 CPD-9047 CC1(C89(C(C)(CC(=O)O1)C(C3(N([Co--]46([N+]2(C(=C(CCC(=O)[O-])C(C)(CC(=O)[O-])C=2C=3)CC5(C)(N4C(C(CCC(=O)[O-])=C(CC(=O)[O-])5)=CC7(C(C)(CCC(=O)[O-])C(CC(=O)[O-])=C([N+]6=7)8)))))9))CCC(=O)[O-])) CC8(C5(=[N+]7([Co--]13(N6(C(C(C(C(=CC2(C(C(CCC(=O)[O-])=C([N+]1=2)CC4(C(=C(CCC(=O)[O-])C(N34)=C5)CC([O-])=O)C)(CC(=O)[O-])C))6)CCC([O-])=O)(CC(=O)[O-])C)C7=C(CC(=O)[O-])8)))))CCC(=O)[O-] RXN-3562 VESTITONE 2-HYDROXYFORMONONETIN C3(OC1(=C(C=CC(O)=C1)C(=O)C(C2(=C(C=C(OC)C=C2)O))3)) COC3(=CC(O)=C(C2(C(C1(=C(C=C(C=C1)O)OC=2))=O))C=C3) RXN-5004 LUTEOLIN-7-O-BETA-D-GLUCOSIDE LUTEOLIN-7-O-NEOHESPERIDOSIDE C1(C=C(O)C(O)=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) CC5(OC(OC1(C(C(C(CO)OC1OC4(C=C3(C(C(C=C(C2(=CC=C(C(=C2)O)O))O3)=O)=C(C=4)O)))O)O))C(C(C5O)O)O) RXN-9001 CPD-9460 CPD-9461 CC6(CCC5(CCC1(C(=CC[CH]2(C1(CC[CH]3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)O)O))C))C))[CH]5C6)C)C(=O)[O-])C CC7(CCC6(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)OC5(C(C(C(C(CO)O5)O)O)O))O))C))C))C6C7)C)C(=O)[O-])C TRIOSEPISOMERIZATION-RXN GAP DIHYDROXY-ACETONE-PHOSPHATE [CH](=O)C(O)COP(=O)([O-])[O-] C(C(=O)CO)OP([O-])([O-])=O RXN1G-6 CPD1G-2 MYCOTHIONE CC(=O)NC(CS)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) CC(=O)NC(C(NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(CO)C(O)C(O)2))=O)CSSCC(NC(=O)C)C(NC4(C(O)C(O)C(CO)OC(OC3(C(O)C(O)C(O)C(O)C(O)3))4))=O RXN-16871 CPD-18201 CPD-18198 C1(=O)(C(=N)C(S)C(=CS)N1) C1(=O)(C(N)=C(S)C(=CS)N1) RXN-9877 124-TCB CPD-10623 C1(C(Cl)=CC(=C(C=1)Cl)Cl) C1(=C(C(O)C(O)C(Cl)=C1Cl)Cl) BETA-UREIDOPROPIONASE-RXN 3-UREIDO-PROPIONATE B-ALANINE C(NC(=O)N)CC([O-])=O C(C[N+])C([O-])=O RXN-6461 B-ALANINE CPD-6141 C(C[N+])C([O-])=O C[N+]CCC([O-])=O RXN-11425 CPD-12398 CPD-12399 CSCCCCCCC#N=O CSCCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO RXN-14017 CPD-15032 CPD-15033 CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(CC=1C)O)(C)C))C)C)C=CC=C(C=CC2(=C(CC(CC2(C)C)O)C))C CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(CC=1C)O)(C)C))C)C)C=CC=C(C=CC2(=C(CC(C(O)C2(C)C)O)C))C RXN-9420 CPD-10042 CPD-10064 C=C(C)C1(CCC(C)C(=O)C1) C=C(C)C1(CCC(C)OC(=O)C1) RXN0-6734 CPD0-2480 CPD0-2463 CP([O-])(=O)OC1(C(C(C(O1)COP(=O)([O-])[O-])O)O) C(C1(OC2(C(C1O)OP(O2)([O-])=O)))OP([O-])([O-])=O RXN-11936 CPD-12911 CPD-12912 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(CO)C(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C([CH]=O)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-644 CPD-982 CPD-983 CC2(=CC1(C(=CC=C(C=1O)O)NC2=O)) CC1(C(=O)NC(C=CC(C(=O)[O-])=O)=C(C=1)O) RXN-16437 CPD-17665 CPD-17664 CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(C(CC2(C)C)O)=O)C) CC(C=CC=C(C=CC1(C(C(O)C(C(C=1C)=O)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(C(C(O)C2(C)C)O)=O)C) RXN-5112 CPD-4885 CPD-4884 CC(=CCC4(=C3(O[CH]2([CH](COC1(C=C(O)C=CC=12))C3=CC=C(O)4))))C CC3(C)(OC4(C=CC5(C1(C(C2(=C(OC1)C=C(C=C2)O))OC(C(C=C3)=4)=5)))) RXN-13839 345-TRIHYDROXY-37-DIMETHOXYFLAVONE CPD-10527 COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)OC)) COC2(C=C3(OC(C1(=CC=C(O)C(O)=C1))=C(OC)C(=O)C(=C(O)C(O)=2)3)) RXN-2501 9FLUORENONE 110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE C1(C=C3(C(=CC=1)C(C2(C(=CC=CC=2)3))=O)) C3(=CC=C1(C(C2(=CC=CC(O)C(C(=O)1)(O)2))=C3)) RXN-2204 3-2-METHYLTHIOETHYLMALIC-ACID 2-OXO-5-METHYLTHIOPENTANOIC-ACID CSCCC(C(=O)[O-])C(O)C([O-])=O CSCCCC(=O)C(=O)[O-] RXN-14711 INDOLE_ACETATE_AUXIN CPD-15555 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C([O-])(=O)CC1(=C(O)NC2(C=CC=CC1=2)) RXN-4261 CPD-3745 SULFOACETALDEHYDE C(CO)S(=O)(=O)[O-] [CH](=O)CS([O-])(=O)=O RXN-8654 LIPOIC-ACID LIPOYL-AMP C(CCC(=O)[O-])CC1(CCSS1) C1(SSC(C1)CCCCC(=O)OP(OCC4(C(C(C(N3(C2(=C(C(=NC=N2)N)N=C3)))O4)O)O))([O-])=O) DALADALALIG-RXN D-ALANINE D-ALA-D-ALA CC([N+])C([O-])=O CC([N+])C(=O)NC(C)C([O-])=O LINE-RXN CHLOROHYDROQUINONE CPD-10821 C1(C(O)=CC(=C(C=1)O)Cl) C(Cl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l)C(OC(=O)C(Cl)1)2) CC1(=C(Cl)C(=O)OC(C(Cl)C([O-])=O)1) RXNQT-4352 CPDQT-429 CPDQT-428 C(C1(=CNC2(=C1C=CC=C2)))N=C=S C2(C=CC1(=C(C(CO)=CN1)C=2)) RXN-3943 CPD-6362 ISATIN C1(C=CC2(NC(=O)C(O)C(C=1)=2)) C1(C=CC2(NC(=O)C(=O)C(C=1)=2)) RXN-15228 CPD-16433 CPD-16426 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(OC)C(C)([N+])C3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(OC)C(C)(NO)C3))) RXN-9285 CPD-9897 CPD-9865 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C)C)C R146-RXN CPD-85 CPD-7672 CSCCC(C([O-])=CO)=O CSCCC([O-])=O RXN-16754 CPD-18073 CPD-18074 CCC2(C(OC1(OC(C)CC([N+](C)C)C(O)1))C(C)C(O)CC(OC(CC)C(C)C3(OC(C=CC(C(C)C2)=O)(C)3))=O) CCC2(C(C)C3(OC(C=CC(C(C)CC(CCO)C(OC1(OC(C)CC([N+](C)C)C(O)1))C(C)C(O)CC(O2)=O)=O)(C)3)) RXN-7683 PHYTOL CPD-7025 CC(C)CCCC(C)CCCC(C)CCCC(C)=CCO CC(CCCC(CCCC(C)CCCC(C)=CCOP([O-])(=O)[O-])C)C RXN-7982 CPD-7231 CPD-7289 C1(CC(C([O-])=O)N1CC(O)C([N+]CCC(O)C(=O)[O-])C(=O)[O-]) C1(C(O)C(C([O-])=O)N1CC(O)C([N+]CCC(O)C(=O)[O-])C(=O)[O-]) RXN-17458 CPD-18862 CPD-18876 CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(CO)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) RXN-8456 CPD-8633 CPD-8635 C3(OC1(=CC(O)=C(C(O)=C1)C(=O)C=CC2(C=C(O)C(O)=CC=2)))(OC(CO)C(O)C(O)C(O)3) C4(OC3(C=C2(OC(=CC1(C=C(O)C(O)=C(O)C=1))C(=O)C2=C(C=3)O)))(OC(CO)C(O)C(O)C(O)4) RXN-15373 CPD-16602 CPD-16603 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=CC(O)=C(O)C=2))=[O+]C6(C(C=3)=C([O-])C=C(OC5(OC(COC(=O)C4(C=CC(O)=CC=4))C(O)C(O)C(O)5))C=6))) C(O)C7(C(O)C(O)C(O)C(OC6(C=CC(C(OCC5(C(O)C(O)C(O)C(OC4(=CC([O-])=C3(C=C(OC1(C(O)C(O)C(O)C(CO)O1))C(C2(C=CC(O)=C(O)C=2))=[O+]C3=C4)))O5))=O)=CC=6))O7) RXN-12030 CPD-11395 CPD-13009 C(C(CC1(=CC=C(C(=C1)I)OC2(=CC=C(C(I)=C2)O)))[N+])([O-])=O C(C(CC1(=CC(I)=C(C=C1)OC2(=CC=C(C=C2)O)))[N+])([O-])=O RXN-13970 CPD1F-766 CPD-7138 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) RXN-15308 CPD-9863 CPD-16523 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=C(O)C=1))C)C)C)C)C)C)C)C)C RXN-13042 CPD-14062 CPD-14061 CC1(C)([CH]2(CC(=O)C1(CC(O)2)C)) CC1(C)([CH]2(CC(=O)C(C)1CC(=O)2)) RXN-13093 CPD-14105 2-FUROATE C([O-])(=O)C1(OC(C([O-])=O)=CC=1) C(C1(OC=CC=1))([O-])=O RXN-4842 CPD-4703 CPD-12884 C=C(C2(CC1(C(CCC=C1C)C)CC2))C C=C(C2(CC1(C(CC(C=C1C)O)C)CC2))C SALICYLATE-1-MONOOXYGENASE-RXN CPD-110 CATECHOL C(C1(=CC=CC=C1O))([O-])=O C1(C=CC(=C(C=1)O)O) RXN-8811 CPD-9124 CPD-9125 C1(SC2(C(NC(=O)CCCC([N+])C(=O)[O-])C(=O)N(C(C(=O)[O-])=C(COC(=O)N)1)2)) C1(SC2(C(O)(NC(=O)CCCC([N+])C(=O)[O-])C(=O)N(C(C(=O)[O-])=C(COC(=O)N)1)2)) RXN-17518 COPROPORPHYRIN_III CPD-17070 CC1(=C2(C=C5(C(C)=C(CCC([O-])=O)C(C=C4(C(CCC([O-])=O)=C(C)C(=CC3(C(CCC(=O)[O-])=C(C)C(=CC(=C(CCC([O-])=O)1)N2)N=3))N4))=N5))) CC1(=C8(C=C4(C(C)=C(CCC([O-])=O)C5(C=C3(C(CCC([O-])=O)=C(C)C2(=CC7(C(CCC(=O)[O-])=C(C)C6(=CC(=C(CCC([O-])=O)1)N([Fe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e--]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8)))) C=CC1(=C(C)C(NC1=CC4(=C(C)C(CCC(=O)[O-])=C(C=C2(C(CCC(=O)[O-])=C(C)C(=N2)C=C3(C(C)=C(C=C)C(=O)N3)))N4))=O) RXN-17642 BUTANOL BUTANAL CCCCO CCC[CH]=O RXN-14166 CPD-14005 CPD-15147 C([O-])(=O)C=CC1(C=CC(O)=CC(O)=1) C(=O)([O-])C=CC1(C(O)=CC(O)=CC=1) RXN-12730 SELENOHOMOCYSTEINE SELENOMETHIONINE C(C[Se])C([N+])C(=O)[O-] C[Se]CCC(C([O-])=O)[N+] RXN-17615 CPD-19044 CPD-19012 CC(C)(C)O[CH]=O CC(C)(C)O RXN-10905 CPD-11880 CPD-11873 COC1(C(O)=CC=C(C(=O)C(SCC(NC(CCC(C([O-])=O)[N+])=O)C(=O)NCC([O-])=O)CO)C=1) COC1(C(O)=CC=C(C(=O)CCO)C=1) RXN-10972 MI-HEXAKISPHOSPHATE CPD-11700 C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) C1(OP(=O)([O-])[O-])(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(OP([O-])(=O)[O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])1) RXN-15956 CPD-17192 CPD-17194 CC(O)(C)C1(OC2(C(CO)(C(O)C1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC(O)(C)C1(OC2(C(C=O)(C(O)C1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) RXN-13847 CPD-14856 CPD-14860 COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) COC1(=CC(=CC=C(OC)1)C2(OC3(C(C(=O)C=2OC)=C(O)C(OC)=C(OC)C=3))) RXN-16257 CPD-17501 CPD-17503 COC1(=CC(=C(C=C1)C2(CC3(=CC=C(C=C(OC2)3)O)))O) COC1(=CC(=C(C=C1)C2(CC3(O)(CCC(C=C(OC2)3)=O)))O) RXN-37 CPD-30 CPD-35 CC(NCCC[CH]=O)=O CC(=O)NCCCC(=O)[O-] RXN-15028 CPD-15912 CPD-15911 CC(C)=CCCC(C)=CCCC1(OC1CC3(C2(C=CC=CC=2[N+](=C(C)C(O)=3)[O-])))(C) CC(C)=CCCC(C)=CCCC(O)(C)[CH]3(CC2(C1(=CC=CC=C1[N+](=C(C)C=2O3)[O-]))) SHIKIMATE-5-DEHYDROGENASE-RXN SHIKIMATE 3-DEHYDRO-SHIKIMATE C1(=C(CC(C(O)C(O)1)O)C(=O)[O-]) C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) RXN-14987 L-DIHYDROXY-PHENYLALANINE CPD-676 C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C([O-])(=O)C=CC1(C=C(O)C(O)=CC=1) TRANS-RXN0-239 NITRATE NITRATE N(=O)(=O)[O-] N(=O)(=O)[O-] RXN-13672 CPD-14703 CPD-6483 C=CCC3(C=CC(OC2(OC(COC1(OCC(O)(CO)C(O)1))C(O)C(O)C(O)2))=CC=3) C=CCC1(C=CC(=CC=1)O) RXN-13111 CPD-9025 XANTHINE CN2(C(=O)NC1(=C(NC=N1)C(=O)2)) C12(NC(=O)NC(C=1N=CN2)=O) RXN-15507 CPD-16746 CPD-8959 COC1(=C(C(=CC(=C1)C2(C5(=CC6(=C(C=C(C(C3(C2C(OC3)=O))OC4(C(C(C(O)C(O4)CO)O)O))5)OCO6))))OC)OC) COC1(C=C(C=C(OC)C(OC)=1)C4([CH]5([CH](C(O)C3(=C(C=C2(OCOC2=C3))4))COC(=O)5))) RXN-7690 CPD-2041 CPD-7030 CC(C)C([N+])CC([O-])=O CC(C)C(CC([O-])=O)=O RXN-5403 3-INDOLYLGLYCOLALDEHYDE 3-INDOLEGLYOXAL C2(=C(C1(C=CC=CC=1N2))C(O)C=O) C2(=C(C(=O)C=O)C1(C=CC=CC=1N2)) RXN-8942 CPD-9373 CPD-9374 CC(CO)NC(=O)CCC([N+])C([O-])=O CC([N+])CO RXN-11744 CPD-12706 CPD-12707 C(C1(OC(OP([O-])(=O)[O-])C(O)C1O))F C(OP([O-])(=O)[O-])C(=O)C(O)C(O)CF RXN-13986 CPD1F-437 CPD-14979 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) COC5(C=C(C=CC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))C(O)C(O)C(O)4))=O)C=CC(O)=5) RXN-11113 CPD-110 CPD-12084 C(C1(=CC=CC=C1O))([O-])=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(C4(C=CC=CC(O)=4))=O)([O-])=O RXN-10426 CPD-11223 CPD-184 C(=O)([O-])C(O)=CC(=CC(Cl)=O)C(=O)[O-] C1(OC(=CC(=C1)C([O-])=O)C([O-])=O)(=O) RXN-10381 CPD-11169 CPD-11020 C(C=CC(=O)C([O-])=O)Cl C(=O)([O-])C(=O)CC(O)CCl RXN-8695 CPD-8905 CPD-8921 COC1(=C(O)C=CC(=C1)C3(OC[CH]4(C(C2(C=CC(O)=C(OC)C=2))OC[CH]34))) COC5(=CC(C3([CH]4(COC(C2(C=C1(OCOC1=CC=2)))[CH](CO3)4)))=CC=C(O)5) R5-RXN CPD-17 CPD-16 C1(C(=O)CC(O)CC=1O) C1(C(=CC(O)=CC=1O)O) RXN-9155 CPD-9673 CPD-9675 C(CO)(Cl)(Cl)Cl C(C([O-])=O)(Cl)(Cl)Cl RXN-16524 CPD-17775 CPD-17734 CC1(C(O)C3(N(C1)C(=O)C(C(O)C)NC(=O)C(NC(C2(N(CC(O)C2)C(=O)C(C(O)C)NC(C([N+])CC(O)C(O)NC3=O)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4))) CCCCCCCCOC5(=CC=C(C(=O)NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NC(O)C(O)C3)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4)))=O))C=C5) RXN-11533 CPD-12495 CPD-12496 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) SS-BUTANEDIOL-DEHYDROGENASE-RXN CPD-346 CPD-255 CC(C(C)O)O CC(O)C(=O)C PHOSPHOMEVALONATE-KINASE-RXN CPD-499 CPD-641 CC(O)(CCOP(=O)([O-])[O-])CC(=O)[O-] CC(O)(CCOP(=O)([O-])OP([O-])([O-])=O)CC(=O)[O-] RXN-13745 FRUCTOSE-6P CPD-14786 C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) C(OP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)C3(OC(O)(CO)C(O)C(O)3) QUINOPRIBOTRANS-RXN NICOTINATE_NUCLEOTIDE QUINOLINATE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) C1(=CC=C(C(C([O-])=O)=N1)C([O-])=O) RXN-16218 CPD-4884 CPD-17459 CC3(C)(OC4(C=CC5(C1(C(C2(=C(OC1)C=C(C=C2)O))OC(C(C=C3)=4)=5)))) CC3(C)(OC4(C=CC5(C1(C(C2(O)(C(OC1)=CC(C=C2)=O))OC(C(C=C3)=4)=5)))) RXN-10872 CPD-11830 CPD-11831 COC1(C=C(CC(=O)C(=O)[O-])C=CC(O)=1) COC1(C=C(CC(O)C(=O)[O-])C=CC(O)=1) RXN-9097 2-OXINDOLE-3-ACETYL-ASP CPD-9602 C(NC(C(=O)[O-])CC([O-])=O)(=O)CC1(C(NC2(=CC=CC=C12))=O) C(C1(C(C(C(C(O1)N2(C(=O)C(CC(NC(CC(=O)[O-])C([O-])=O)=O)C3(C=CC=CC2=3)))O)O)O))O RXN-14465 CPD-15325 CPD-15326 C([O-])(=O)C(C(=O)C(=O)[O-])CC1(C=CC=CC=1) C(=O)([O-])C(=O)CCC1(C=CC=CC=1) RXN-9075 INDOLE-3-ACETYL-GLU CPD-9573 C1(NC2(=C(C(CC(=O)NC(CCC([O-])=O)C([O-])=O)=1)C=CC=C2)) C3(=C(CC(NC(CCC(=O)[O-])C([O-])=O)=O)C1(C=CC=CC=1N(C2(C(O)C(O)C(O)C(CO)O2))3)) RXN4FS-3 CPD-5441 CPD4FS-1 C[N+](CCOP([O-])([O-])=O)C C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(N)=NC(=O)2)) RXN-12601 CPD-13544 CPD-13543 CC1(CCCC2(C)(C3(CCC4(CC(CCC12)3C=C4C([O-])=O))))C=O CC12(CCCC(C1CCC34(C2CCC(C3)C(=C4)C([O-])=O))(C)C([O-])=O) RXN-15470 CPD-112 3-OH-BENZYL-ALCOHOL CC1(=CC=CC(=C1)O) C(C1(C=CC=C(C=1)O))O RXN-5082 CPD-4864 2-HYDROXY-2-METHYLPROPANENITRILE CC(C#N)C CC(O)(C)C#N RXN-11666 CPD-12636 INDOLE-CARBOXY-HYDRO-THIAZOLE C(#N)C(SCC([N+])C([O-])=O)C2(=CNC1(=CC=CC=C12)) C1(=C(C2(C=CC=CC(N1)=2))C3(=NC(C([O-])=O)CS3)) RXN1G-1439 CPD1G-774 CPD1G-1354 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(COP(=O)([O-])[O-])O1))O2))C(O)CCCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(CO)O1))O2))C(O)CCCCCCCCCCCCCCCCC3(CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC) RXN66-495 CPD66-68 CPD66-69 CCC(O)C=CC=CCC=CCC=CCC=CCCCC(=O)[O-] CCC(O)C=CC=CCC=CCC=CC=CC(OO)CCCC(=O)[O-] RXN-8757 CPD-1112 CPD-9026 CC1(C(=C(C(=CN=1)CO)C([O-])=O)O) CC1(C(=C(C(=CN=1)C=O)C(=O)[O-])O) RXN-10854 CPD-11764 5-AMINOPENTANOATE C1(CC=NCC1) C(CC[N+])CC(=O)[O-] RXN-4512 CPD-4404 CPD-4406 CC(C)=CCC4(=CC3([CH]2(OC1(C(=CC=C(O)C=1)C(O)2COC=3C=C(O)4)))) CC1(C)(C=CC2(=C(O1)C=C3(OCC4(O)(C5(C=CC(O)=CC(O[CH](C(=C2)3)4)=5))))) RXN-12527 CPD-13495 CPD-13494 CCCCCC(O)CC(=O)CCC1(C=C(O)C(O)=CC=1) CCCCCC(O)CC(=O)CCC1(C=C(OC)C(O)=CC=1) RXN-9818 CPD-10523 INDOXYL C2(C=CC1(NC(O)C(O)C=1C=2)) C2(C=CC1(=C(C(O)=CN1)C=2)) RXN1F-101 CPD1F-96 CPD1F-86 C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C([O-])=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-9469 CDP-D-GLUCOSE CPD-10137 C(C3(OC(OP(OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)([O-])=O)C(C(C3O)O)O))O C[N+]C3(C(OP(OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)([O-])=O)OC(C(C3O)O)CO) RXN-9340 CPD-9950 CPD-9953 CC([N+])C(=O)C1(=CC=CC=C1) CC([N+])C(O)C1(C=CC=CC=1) RXN-16787 CPD-16534 CPD-18103 CC(C)C1(=C(C=C2(C(=C1)CC[CH]3(C(C)(C)CCCC(C)23)))O) CC(C)C1(=C(O)C(O)=C2(C(=C1)CC[CH]3(C(C(=O)[O-])2CCCC(C)(C)3))) 1.2.1.47-RXN 4-TRIMETHYLAMMONIOBUTANAL GAMMA-BUTYROBETAINE C(CC[CH]=O)[N+](C)(C)C C[N+](CCCC([O-])=O)(C)C RXN-14730 CPD-15586 2-KETO-3-DEOXY-6-P-GLUCONATE C([O-])(=O)C([N+])C(O)C(O)C(O)COP([O-])(=O)[O-] C(=O)([O-])C(=O)CC(O)C(O)COP([O-])(=O)[O-] 2.1.1.130-RXN DIHYDROSIROHYDROCHLORIN CPD-642 CC5(CC(=O)[O-])(C(C4(=CC1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=N3)C=C([N+]4)5)))))CCC(=O)[O-]) CC1(=C5([N+]C(=CC4(=NC(=CC3(NC(CC2(NC1=C(CC(=O)[O-])C(CCC(=O)[O-])=2))=C(CCC(=O)[O-])C(CC(=O)[O-])=3))C(CCC(=O)[O-])C(C)(CC(=O)[O-])4))C(CCC(=O)[O-])C(C)(CC(=O)[O-])5)) RXN-10077 CPD-10821 CPD-294 C(Cl)(=O)C=C([O-])C=CC(=O)[O-] C(=CC(=O)[O-])C(=O)CC([O-])=O RXN66-360 CORTICOSTERONE 18-HYDROXYCORTICOSTERONE CC34([CH]2(C(O)CC1(C)([CH](CCC(C(=O)CO)1)[CH]2CCC3=CC(=O)CC4))) CC24(CCC(=O)C=C(CC[CH]1([CH]3(CCC(C(=O)CO)C(CO)(CC(O)[CH]12)3)))4) RXN-10889 CPD-721 CPD-13530 COC1(=C(C(=CC(=C1)C([O-])=O)O)O) COC(C=C(C=C(C(=O)[O-])O)C([O-])=O)=O NARINGENIN-3-DIOXYGENASE-RXN NARINGENIN-CMPD DIHYDROKAEMPFEROL-CMPD C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C1(=C(C=CC(=C1)O)C2(OC3(C(C(C2O)=O)=C(O)C=C(O)C=3))) RXN-17143 CPD-18533 CPD-18536 C([O-])(=O)C1(C(O)=CC2(C=CC=CC(N=1)=2)) C([O-])(=O)C1(C(O)=C(O)C2(C=CC=CC(N=1)=2)) RXN-13693 CPD-14734 BENZYL-ALCOHOL C1(OC(C(C(O)C1O)O)OCC3(C(O)C(O)C(O)C(OCC2(C=CC=CC=2))O3)) C(C1(C=CC=CC=1))O R344-RXN CPD-694 CPD-690 CC6(=C7(C(C([CH]8(C2([N+]1([Co---]4([N+]3(C(=C(C)C=1C(CCC([O-])=O)C(CC(=O)N)(C)2)C(C(CCC(=O)[O-])C=3C=C5(C(C)(C)C(CCC(=O)[O-])C(=[N+]45)6))(CC(=O)N)C))N78))C))CC(=O)[O-])(C)CCC(=O)[O-])) CC5(=C%10(C(C)(CCC([O-])=O)C(CC(=O)[O-])C9(C%11(C)(C(C)(CC(N)=O)C(CCC([O-])=O)C1(=[N+]([Co--]3([N+]2(C(=C(C)1)C(C)(CC(N)=O)C(CCC([O-])=O)C=2C=C4(C(C)(C)C(CCC([O-])=O)C(=[N+]34)5)))(CC6(C(C(O)C(O6)N7(C=NC8(=C7N=CN=C8N)))O))N9%10)%11))))) RXN-16980 CPD-18299 CPD-18300 CN3(C(=O)C1(C(=CC=CC=1)NC(=O)C(CC2(=CC=C(OC)C=C2))3)) CN3(C(=O)C1(C(=CC=CC=1)NC(=O)C(=CC2(=CC=C(OC)C=C2))3)) RXN-16483 CPD-17701 CPD-17714 C(OS(=O)(=O)[O-])C1(OC(O)C(NS(=O)(=O)[O-])C(O)C1OC2(C(OS([O-])(=O)=O)C(O)C=C(C([O-])=O)O2)) C(OS(=O)(=O)[O-])C1(OC(O)C(NS(=O)(=O)[O-])C(O)C1OC2(C(O)C(O)C=C(C([O-])=O)O2)) RXN-12940 CPD-13985 CPD-13380 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C(O)C3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C([O-])=C3))) RXN-11276 CPD-12223 CPD-12225 C=C1(C2(CC(C(C)(C)1)C(C)(C)C2)) CC2(C)(C1(CC(C(=O)C(C)(C)1)C2)) RXN-2883 METHYLENETETRAHYDROMETHANOPTERIN METHENYLTETRAHYDROMETHANOPTERIN CC4([CH]3(C(C)N(C2(C=CC(CC(O)C(O)C(O)COC1(C(O)C(C(COP([O-])(=O)OC(C(=O)[O-])CCC(=O)[O-])O1)O))=CC=2))CN3C5(C(=O)NC(N)=NC(N4)=5))) CC4([CH]3(C(C)[N+](C2(C=CC(CC(O)C(O)C(O)COC1(C(O)C(C(COP([O-])(=O)OC(C(=O)[O-])CCC(=O)[O-])O1)O))=CC=2))=CN3C5(C(=O)NC(N)=NC(N4)=5))) RXN-14046 PYRIDOXAMINE-5P PYRIDOXAMINE CC1(C(=C(C(COP([O-])([O-])=O)=CN=1)C[N+])O) CC1(=NC=C(CO)C(C[N+])=C(O)1) GALACTUROISOM-RXN CPD-15633 D-TAGATURONATE [CH](=O)C(O)C(O)C(O)C(O)C(=O)[O-] C(O)C(=O)C(O)C(O)C(O)C(=O)[O-] CYSTEAMINE-DIOXYGENASE-RXN CPD-239 HYPOTAURINE C(CS)[N+] C([N+])CS([O-])=O HISTOLDEHYD-RXN HISTIDINOL HISTIDINAL C1(NC=NC=1CC(CO)[N+]) C1(NC=NC=1CC([CH]=O)[N+]) RXN-9932 CPD-10679 CPD-10680 C1(C2(=C(C(O)=CC(O)=1)C(C=C([O-])C(=O)2)=O)) C1(C4(=C(C(O)=CC(O)=1)C(C(C3(C(C2(C(O)=CC(O)=CC=2C(=O)C=3[O-]))=O))=C([O-])C(=O)4)=O)) RXN-17569 ACETONE ACETOL CC(=O)C CC(=O)CO RXN-9580 CPD-10223 CPD-10224 C(O)C1(C(O)C([N+])C(O)C(O1)OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3))) C(O)C1(C(O)C([N+])C(O)C(O)O1) R603-RXN CPD-925 CPD-923 C1(C=C2(OC3(=CC=CC(O)C(OC(=CC=1)2)3O))) C2(=CC(O)=C(OC1(=CC=CC(O)=C(O)1))C=C2) RXN-12954 COUMARYL-ALCOHOL CPD-12215 C(=CC1(=CC=C(O)C=C1))CO CC(=O)OCC=CC1(=CC=C(O)C=C1) 1.8.1.5-RXN 3-KETOBUTYRATE 2-OXOPROPYL-COM CC(=O)CC([O-])=O CC(=O)CSCCS(=O)(=O)[O-] RXN-9246 ISOEUGENOL CPD-9875 CC=CC1(C=CC(=C(C=1)OC)O) CC(OCC=CC1(=CC(=C(C=C1)O)OC))=O RXN6666-9 DOPAMINE CPD-7649 C(CC1(C=C(C(=CC=1)O)O))[N+] C1(=C(CC[N+])C=C(OS(=O)(=O)[O-])C(O)=C1) RXNQT-4331 CPDQT-417 CPDQT-420 CSCCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) CSCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-15036 CPD-8355 CPD-8291 CCCCCCCCC=CCCCCCCCC(OCC(O)COP([O-])(=O)OCC[N+])=O CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(OCC[N+])([O-])=O)=O RXN-8522 CPD-8711 CPD-8712 CC(=C3(CCC2(C1(C(C(CCC1)(C=O)C)CCC2=C3)C)))C CC(=C3(CCC2(C1(C(C(CCC1)(C(=O)[O-])C)CCC2=C3)C)))C RXN-8887 CPD-9249 CPD-9250 CC(C)=CCCC(C)(OC1(OC(CO)C(C(O)C(O)1)O))[CH]5(CCC6(C7(C)(CC[CH]2(C(C)(CCC(C(C)(C)2)OC4(OC(CO)C(C(O)C(OC3(OC(CO)C(C(O)C(O)3)O))4)O))[CH](CC(O)[CH]56)7)))(C)) CC(C)=CCCC(C)(OC2(C(O)C(C(O)C(COC1(C(O)C(O)C(O)C(CO)O1))O2)O))[CH]3(CCC4([CH]3C(O)C[CH]5(C4(C)CC[CH]6(C5(C)CCC(C(C)(C)6)OC7(C(C(C(O)C(CO)O7)O)OC8(C(O)C(C(O)C(CO)O8)O)))))C) RXN-4981 VITEXIN-2-O-B-L-RHAMNOSIDE 7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE CC1(OC(C(C(C(O)1)O)O)OC2(C(C(O)C(CO)OC2C5(C([O-])=CC(O)=C4(C(=O)C=C(C3(C=CC(O)=CC=3))OC4=5)))O)) CC1(OC(C(C(C(O)1)O)O)OC2(C(C(O)C(CO)OC2C5(C(OC)=CC(O)=C4(C(=O)C=C(C3(C=CC(O)=CC=3))OC4=5)))O)) RXN-17216 DOCOSANOATE CPD-18625 CCCCCCCCCCCCCCCCCCCCCC([O-])=O CCCCCCCCCCCCCCCCCCCCCC(OP(OCC3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))([O-])=O)=O RXN-8865 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH 10-DEACETYL-2-DEBENZOYLBACCATIN-III CC1(CCC2(CC3(C(=C)C(CCC(C)(CC(O)C=1C(C)(C)2)3)OC(C)=O))) CC2(=C3(C(O)C(=O)C4(C)(C(O)CC1(OCC(OC(C)=O)1C(C(O)C(O)(CC(O)2)C(C)(C)3)4)))) RXN-5581 INDOLE_ACETALDEHYDE INDOLE_ACETATE_AUXIN C(CC1(C2(=C(NC=1)C=CC=C2)))=O C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-10926 CPD-11789 CPD-11894 C1(=CC4(=C(C=C1)NC3(C5(=C(C2(C(=O)NCC=2C=34))C6(=C(N5)C=CC=C6))))) CC1(C(O)(C(O)=O)CC(O1)N6(C5(C3(NC2(C=CC=CC=2C=3C4(=C(C(=O)NC4)C=5C7(=C6C=CC=C7))))))) RXN-8368 CPD-8166 CPD-8168 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O RXN-16182 CPD-17428 CPD-17429 CC1(CCC=CC(=O)C23(C(C=CCC(C)C=1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) CC1(C=C(C)C(O)C(O)C=CC(=O)C23(C(C=CC1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) RXN-17334 CPD-18762 CPD-18733 CC(C)=CCCC(C)=CCCC(C)=CCC2(O)(C(C1(C=CC=CC=1[N+](=C(C)2)[O-]))=O) CC(C)=CCCC(C)=CCCC(C)=CCC2(O)(C1(C=CC=CC=1[N+](=C(C)C(=O)2)[O-])) RXN-7602 XANTHINE 3-METHYLXANTHINE C12(NC(=O)NC(C=1N=CN2)=O) CN1(C(NC(C2(=C1N=CN2))=O)=O) RXN-6381 CPD-313 CPD-6082 C(CC[N+])[N+] C(CC[N+])=O RXN-13535 HOPAN-22-OL CPD-14518 CC5(C)(CCCC4(C)([CH](CCC2(C)([CH](CC[CH]1(C3(C)(CCC(C(C)(C)O)[CH](CCC(C)12)3)))4))5)) CC4(CC(C)(C)[CH]5(CCC2(C)([CH](CC[CH]1(C3(C)(CCC(C(C)(C)O)[CH](CCC(C)12)3)))C(C)(C4)5))) RXN-16192 CPD-17439 CPD-17438 CC(C([O-])=O)CSCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O CC(C([O-])=O)CSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O RXN-15428 CPD-13920 CPD-16665 CC4(C3(CC[CH]2(C1(CC(O)CC([CH]1CCC2(C3)C=4)(C)C)C))) CC1(C(=O)OC(O)C2(C3(CCC4(CC(CCC12)3C5(OC45C))))C)C RXN-17264 CPD-18671 CPD-18660 CC(C(=O)C(C)C([O-])=O)=CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(=O)C(C)=CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) RXN-7245 CPD-6744 CPD-6747 C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)1) C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)C(O)1) RXN-13127 CPD-14156 CPD-14128 C(=O)C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C([N+])C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) RXN-8008 CPD-7390 CPD-7392 C(C1(OC(C(C(C1O)O)O)OC2(C=C(O)C(=CC=2)C(C=CC3(C=C(C(=CC=3)O)O))=O)))O C(O)C4(C(O)C(O)C(O)C(OC2(C=CC3(C(C(=CC1(=CC=C(O)C(O)=C1))OC(C=2)=3)=O)))O4) RXN-13911 CPD-14933 CPD-14934 COC1(C=C(O)C2(C(=O)C(O)=C(OC(C=1)=2)C3(=CC(O)=C(O)C(O)=C3))) COC1(C=C(O)C2(C(=O)C(O)=C(OC(C=1)=2)C3(=CC(O)=C(OC)C(O)=C3))) RXN-12044 CPD-13023 CPD-13022 C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(C=C(I)C(O)=C(I)C=2)) C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=C(I)C=2)) RXN-16886 CPD-18210 CPD-18213 CC2(C1(C(=O)C3(C(OC=1C=C(O)C=2)=CC4(C(O)=C(O)C=C(O)C(C(O)=3)=4)))) CC2(C1(C(=O)C3(C(OC=1C=C([O-])C=2)=CC4(C(=O)C([O-])=CC(=O)C(C(O)=3)=4)))) RXN-15394 CPD-4753 CPD-16627 C=CC3(CC[CH]2(C1(CCCC(C)([CH]1CCC2=C3)C)C))C C=CC3(CC[CH]2(C1(CCCC(C)([CH]1CC(O)C2=C3)C)C))C RXN1F-165 CPD1F-134 CPD1F-137 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-8279 CPD-8047 CPD-8049 COC1(C(C(C(C(C1O)O)O)OC2(OC(C(C(C2O)O)O)CO))O) COC1(C(C(C(C(C1O)O)O)OC2(OC(C(C(C2O)O)O)COC3(C(C(C(C(O3)CO)O)O)O)))O) RXN-15101 CPD-13830 CPD-13833 CCC1(C(C)C=CC(C(C)CC(C)C(C(C(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CC1(C=CC(C(C)CC(C)C(C(C(=O)O[CH](C(C)O)1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) RXN-8202 S2O3 SO3 O=S(=O)([O-])S [O-]S([O-])=O N-ACETYLGLUTPREDUCT-RXN CPD-469 N-ACETYL-GLUTAMYL-P CC(=O)NC(C([O-])=O)CC[CH]=O CC(=O)NC(C([O-])=O)CCC(=O)OP([O-])(=O)[O-] RXN-11690 CPD-367 CPD-380 C(=O)([O-])C(O)CS([O-])(=O)=O C(=O)([O-])C(=O)CS(=O)(=O)[O-] CHOLESTANETRIOL-26-MONOOXYGENASE-RXN 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC(CO)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) RXN-11130 CPD-11571 CPD-12101 C(CNO)CC([N+])C([O-])=O CC(=O)N(O)CCCC([N+])C(=O)[O-] RXN-8215 CPD-7860 CPD-7849 CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) RXN-9843 CPD-10586 CPD-10587 CC(CO)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC([CH]=O)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) RXN-17045 CPD-18418 CPD-18419 CC2(C(=O)C(O)C1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(CO)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-8224 GEISSOSCHIZINE POLYNEURIDINE-ALDEHYDE C[CH]=C4(C(C(C=O)C(=O)OC)C[CH]3(N(CCC2(C1(C(=CC=CC=1)NC=23)))C4)) C[CH]=C5(CN1([CH]4(C[CH](C(C(=O)OC)(C=O)[CH]1CC3(=C(NC2(C(=CC=CC=2)3))4))5))) RXN-1301 ETHYLBENZENE S-1-PHENYLETHANOL CCC1(C=CC=CC=1) CC(O)C1(C=CC=CC=1) RXN-14833 CPD-15736 CPD-15735 CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(O)C)(C4)O)O)=O)O))=O))O)))O5) CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(O)C)(C4)O)O)=O)OC))=O))O)))O5) R204-RXN CPD-144 CPD-147 C(O[N+](=O)[O-])C(O[N+](=O)[O-])CO C(O[N+](=O)[O-])C(O)CO RXN-16873 CPD-18203 CPD-18202 C1(=O)(C([N+])C(S)C(C([O-])=O)(C=S)N1) C1(=O)(C([N+])C(S)C(=CS)N1) RXN1G-4 CPD1G-120 CPD1G-2 C(O)C2(C(C(C(NC(=O)C([N+])CS)C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2)O)O) CC(=O)NC(CS)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) RXN-14448 CPD-7117 CPD-15290 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=C(O)C=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-9875 CPD-10620 CPD-10621 C1(=C(Cl)C(Cl)=CC(Cl)=C(Cl)1) C1(=C(Cl)C(Cl)(O)C(O)C(Cl)=C(Cl)1) RXN-9056 CPD-9531 CPD-9532 COC1(C=C(C(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O)))O) COC1(C=C(C(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O)))OC) RXN-16902 CPD-18230 CPD-18226 CC(C)C(C([O-])=O)NC(=O)C(C)NC(=O)C(N)C([N+])CCCC(O)CC1(NC(=N)N(C(N)=O)C1) CC(C)C(C([O-])=O)NC(=O)C(C)NC(=O)C(N)C([N+])CCC(O)C(O)CC1(NC(=N)N(C(N)=O)C1) RXN-10054 CPD-10807 METHYL-GLYOXAL C=C(O)[CH]=O CC([CH]=O)=O 4.2.3.12-RXN DIHYDRONEOPTERIN-P3 6-PYRUVOYL-5678-TETRAHYDROPTERIN C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])=2)) CC(=O)C(=O)[CH]1(CNC2(N=C(N)NC(=O)C(N1)=2)) RXN-11930 CPD-4101 CPD-12907 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C)C(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(CO)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-9161 CPD-9756 CPD-9701 CC1(OC(C(CC1=O)O)OP(OP(OCC2(OC(C(C2O)O)N3(C(N=C(C=C3)N)=O)))(=O)[O-])(=O)[O-]) CC3(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(N)=NC(=O)2)))C(O)CC(O)3) RXN-9422 CPD-10065 CPD-10063 C=C(C)C(CCC(O)C)CC([O-])=O C=C(C)C(CCC(=O)C)CC([O-])=O RXN-16121 CPD-17373 CPD-17375 C(O)CCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCO)COP([O-])(=O)[O-])=O C(O)CCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCO)CO)=O RXN-9499 CPD-10175 CPD-4586 C1(CO[CH]2([CH]1C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5))))) C4(=CC5(OC1(=C(C(O)=CC2(O[CH]3(OCC[CH](C1=2)3)))C(=O)C(C(O)=C4)=5))) RXN-9770 CPD-3746 SO3 CS(=O)(=O)[O-] [O-]S([O-])=O RXN-12254 SALICYLALDEHYDE CPD-173 C1(C=CC(O)=C(C=O)C=1) C(C1(C=CC=CC=1O))O PYROGALLOL-12-OXYGENASE-RXN PYROGALLOL CPD-13339 C1(C=C(O)C(O)=C(C=1)O) C([O-])(=O)C=CC=C(O)C(=O)[O-] RXN-10839 CPD-11747 CPD-11748 CC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CC[PH](=O)[O-])NC(C)=O CC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCP([O-])(C)=O)NC(C)=O RXN66-303 LANOSTEROL CPD-4568 CC(C)=CCCC([CH]1(C2(C)(C(C)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C CC(C)=CCCC([CH]1(C2(C)(C(CO)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C 2.7.1.133-RXN INOSITOL-1-3-4-TRIPHOSPHATE CPD-505 C1(O)(C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-9020 CPD-16 CPD-9494 C1(C(=CC(O)=CC=1O)O) COC1(=CC(=CC(=C1)O)O) RXN-8304 CPD-8073 CPD-8075 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O R602-RXN CPD-922 CPD-925 C1(C=C2(OC3(=CC=CC=C(OC(=CC=1)2)3))) C1(C=C2(OC3(=CC=CC(O)C(OC(=CC=1)2)3O))) MANDELONITRILE-LYASE-RXN CPD-12702 HCN C(C(C1(C=CC=CC=1))O)#N C#N RXN-12189 HSCN CPD-13128 C(#N)[S-] CSC#N RXN1A0-6321 CPD1A0-6117 CPD1A0-6119 CC1(C3(=C(C[CH](CC([O-])=O)O1)C(C2(C(=C(C=CC=2)O)C(=O)3))=O)) CC3(C2(C(C1(C(=C(C=CC=1C(C=2C[CH](CC(=O)[O-])O3)=O)C4(C=CC5(=C(C=4O)C(C6(C(C)O[CH](CC(=O)[O-])CC(C5=O)=6))=O)))O))=O)) RXN-11510 PHENYLETHYLAMINE PHENYLACETALDEHYDE C([N+])CC1(=CC=CC=C1) [CH](=O)CC1(=CC=CC=C1) RXN-2206 HOMOMETHIONINE 3-METHYLTHIOPROPANALDOXIME CSCCCC(C([O-])=O)[N+] CSCCCC=NO RXN-646 MALEAMATE MALEATE C(=CC(=O)[O-])C(N)=O C([O-])(=O)C=CC([O-])=O METHYLASPARTATE-AMMONIA-LYASE-RXN L-THREO-3-METHYL-ASPARTATE MESACONATE CC(C([N+])C([O-])=O)C([O-])=O CC(C([O-])=O)=CC([O-])=O 2.3.1.175-RXN DEACETYLCEPHALOSPORIN-C CEPHALOSPORIN-C C(O)C2(CS[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C=2C(=O)[O-])) CC(=O)OCC1(CS[CH]2(C(NC(=O)CCCC([N+])C(=O)[O-])C(=O)N(C(C(=O)[O-])=1)2)) RXN-8330 CPD-8089 CPD-8090 CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-13498 CPD-14491 CPD-14492 C=C(C)C5(CCC4(CO)(CCC3(C)([CH](CC[CH]2(C1([CH](C(C)(C)C(CC1)O)CCC(C)23)(C)))[CH]45))) C=C(C)C5(CCC4([CH]=O)(CCC3(C)([CH](CC[CH]2(C1([CH](C(C)(C)C(CC1)O)CCC(C)23)(C)))[CH]45))) RXN-10897 CPD-11853 VANILLATE C(=O)([O-])C1(C=C(C=C(OC)C(O)=1)C(=O)[O-]) COC1(=CC(=CC=C(O)1)C(=O)[O-]) RXN-11248 CPD-12203 CPD-12201 C4(C=CC(C3(=CC=C2(C(C=CC1(=CC(O)=C(O)C(=C12)3))=O)))=CC=4) C4(C=CC(C3(C=CC2(C=CC=C1(C=C([O-])C(=O)C(C1=2)=3))))=CC=4) RXN-773 CPD-710 CPD-712 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-11529 CPD-3943 CPD-12495 CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) 4.3.3.3-RXN SECOLOGANIN-CPD DEACETYLISOIPECOSIDE C=C[CH]1(C(OC=C(C(=O)OC)[CH](CC=O)1)OC2(OC(CO)C(O)C(O)C(O)2)) C=C[CH]3(C(OC=C(C(=O)OC)[CH](C[CH]2([N+]CCC1(C=C(C(O)=CC=12)O)))3)OC4(C(O)C(C(O)C(CO)O4)O)) RXN-17122 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE CPD-18497 C2([N+]=CN(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))C(N)=2) C2(=NC1(C=C(C=CC=1N2)O)) RXN-17461 CPD-18874 CPD-18879 CCC5(=C(CO)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-8822 CPD-9135 CPD-9136 CC1(=CC(=O)C([O-])=CC1=O) CC1(C=C(O)C(=CC=1O)O) DIHYDROKAEMPFEROL-4-REDUCTASE-RXN LEUCOPELARGONIDIN-CMPD DIHYDROKAEMPFEROL-CMPD C3(C(C2(OC1(=CC(=CC(=C1C(C2O)O)O)O)))=CC=C(C=3)O) C1(=C(C=CC(=C1)O)C2(OC3(C(C(C2O)=O)=C(O)C=C(O)C=3))) RXN0-5217 CADAVERINE CPD0-1065 C([N+])CCCC[N+] C(CC[N+]CCCCC[N+])[N+] RXN-9287 CPD-9903 CPD-9904 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C RXN-13809 CPD-14830 CPD-14831 CN3([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))C(O)C4(C=CC(=C(C(C=O)=4)OC)OC)) CN3([CH](C1(C(=CC2(OCOC(C(O)=1)=2))CC3))C(O)C4(C=CC(=C(C(C=O)=4)OC)OC)) RXN-17093 CPD-18478 CPD-10636 C([O-])(=O)C(Cl)C1(OC(=O)C(Cl)=C1)Cl C1(=C(Cl)C(=O)OC(=C(Cl)C(=O)[O-])1) RXN-8721 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC CPD-8952 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C5(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C4(=CC(O)=C(O)C(O)=C4))5)OC(C6(C=C(O)C(O)=C(O)C=6))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C5(=CC(OC(C4(C=C(O)C(O)=C(O)C=4))=O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) RXN0-705 CPD-2343 L-XYLULOSE-5-P C(OP([O-])([O-])=O)C(O)C(C(C(C([O-])=O)O)=O)O C(O)C(=O)C(O)C(O)COP(=O)([O-])[O-] RXN-15371 CPD-402 CPD-16600 CNC1(=CC=CC=C1C([O-])=O) CNC1(C(=CC=CC=1)C(OC2(OC(C(O)C(O)C(O)2)CO))=O) RXN-9058 CPD-9533 CPD-9534 COC2(C(=CC3(OC[CH]4(OC1(C(=CC=C(C=1)O)C([CH](C(C=2)=3)4)=O))))OC) CC(C)=CCC1(C([O-])=CC=C4(C=1O[CH]3(COC2(C=C(C(=CC=2[CH]3C4=O)OC)OC)))) RXN-8454 CPD-8632 CPD-8634 C(O)C3(C(O)C(O)C(O)C(OC1(C=C(C(=C(C=1)O)C(C=CC2(C=CC(=CC=2)O))=O)O))O3) C4(OC3(C=C2(OC(=CC1(C=CC(O)=C(O)C=1))C(=O)C2=C(C=3)O)))(OC(CO)C(O)C(O)C(O)4) RXN-11443 CPD-12406 CPDQT-415 CSCCCCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO CSCCCCCCCCC(S)=NO RXN-11342 CPD-12298 CPD-12302 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(CC([N+])C([O-])=O)=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C RXN-13798 CPD-14820 CPD-14821 C(O)C1(OC(C(O)C(O)C(O)1)OCC2(OC(C(O)C(O)C(O)2)OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O))) C(O)C1(OC(C(O)C(O)C(O)1)OCC6(OC(OCC2(OC(C(O)C(O)C(O)2)OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O)))C(O)C(O)C(O)6)) DEOXYCYTIDINE-KINASE-RXN DEOXYCYTIDINE DCMP C1(=CN(C(=O)N=C(N)1)C2(CC(O)C(CO)O2)) C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP([O-])([O-])=O DCTP-DEAM-RXN DCTP DUTP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) RXN-4844 CPD-4743 CPD-4742 C=C(C)C1(CCC2(C1)(C(C)CC(O)CC(C=O)2)) C=C(C2(CC1(C(CC(CC(C=O)1)=O)C)CC2))C RXN-12032 CPD-11395 CPD-13010 C(C(CC1(=CC=C(C(=C1)I)OC2(=CC=C(C(I)=C2)O)))[N+])([O-])=O C(C(CC1(=CC=C(C=C1)OC2(=CC(I)=C(C=C2)O)))[N+])([O-])=O GALLATE-DIOXYGENASE-RXN CPD-183 4-OXALOMESACONATE C([O-])(=O)C1(C=C(C(=C(C=1)O)O)O) C(=O)([O-])C=C(CC(C([O-])=O)=O)C([O-])=O RXN-8287 CPD-1099 CPD-170 C(OC1(C(C(C(C(CO)O1)O)O)O))C2(C(C(C(C(O2)OC3(CO)(C(C(C(CO)O3)O)O))O)O)O) C(O)C1(C(O)C(O)C(O)C(O1)OCC4(C(O)C(O)C(O)C(OCC3(C(O)C(O)C(O)C(OC2(CO)(C(O)C(O)C(CO)O2))O3))O4)) CYSPH-RXN O-PHOSPHO-L-HOMOSERINE L-CYSTATHIONINE C(COP([O-])(=O)[O-])C([N+])C([O-])=O C(SCC(C([O-])=O)[N+])CC([N+])C([O-])=O 2.5.1.71-RXN CPD-9442 CPD-9441 CC(C)=CCC1(=C3(C(=C(C=C1[O-])O)C(CC(C2(C=CC(=CC(O)=2)O))O3)=O)) CC(=CCC(CC1(=C(O)C=C(O)C2(C(=O)CC(OC1=2)C3(=C(C=C(O)C=C3)O))))C(C)=C)C GLYCDEH-RXN GLYCEROL DIHYDROXYACETONE C(C(O)CO)O C(C(CO)=O)O RXN-8846 CPD-9169 3-HYDROXY-ANTHRANILATE C(C1(C(=CC=CC=1)NO))(=O)[O-] C1(C=C(C(N)=C(O)C=1)C([O-])=O) RXN-15741 CPD-16964 CPD-16965 C(OP([O-])(=O)[O-])C2(C(O)C(O)C(C1(C=CC(O)=CC=1))O2) C(OP([O-])(=O)[O-])C2(C(O)C(O)C(C1(C=CC(NC(CC([O-])=O)C([O-])=O)=CC=1))O2) RXN-9361 CPD-12119 CPD-12127 CC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)))C)C CC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C)=C(O)C2(C=CC=CC(C(O)=1)=2)))C)C RXN-9561 CPD-10204 CPD-10207 CC1(=C([O-])C(=O)CO1) CCC=C1(C(=O)C([O-])=C(C)O1) RXN-15849 CPD-220 CPD-17095 C(NC(N)=[N+])CCC([N+])C([O-])=O C(NC(N)=[N+])CCC(=[N+])C([O-])=O RXN-17066 DIHYDROXYNAPHTHOATE CPD-18334 C([O-])(=O)C1(=C(O)C2(=C(C(O)=C1)C=CC=C2)) C([O-])(=O)C1(C(=O)C2(=C(C(=O)C=1)C=CC=C2)) RXN-8489 CPD-8671 CPD-8672 C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=NC(CC2(C=C(C(=CC=2)O)O))C([O-])=O C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=NC(CC2(=CC(C(C=C2)=O)=O))C([O-])=O RXN-13818 CPD-14837 CPD-14838 C1(C=C6(OCOC(=CC=1C2(OCC3(C(OCC23)C4(=CC5(OCOC(C=C(O)4)=5)))))6)) C1(C=C7(OCOC(=CC=1C2(OCC3(C(OCC23)C5(=CC6(OCOC(C=C(OC4(C(C(C(O)C(O4)CO)O)O))5)=6)))))7)) RXN-13516 CPD-14503 CPD-14507 C=C3(CC46(CC(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))3CCC(C5(C(CC4)C(C(O)=O)(C)CCC5)C)6)) C=C1(CC57(CC1C(OC4(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))4))CC(C6(C(CC5)C(C(O)=O)(C)CCC6)C)7)) RXN-17228 CPD-18630 CPD-18633 CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(O)CC CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(OC)CC RXN-10682 CPD-11480 CPD-11481 C([N+]CCCCNC(=O)CC(C([O-])=O)(O)CC(=O)NCCCC[N+]CCC[N+])CC[N+] C([N+]CCCCNC(=O)CC(C([O-])=O)(O)CC(=O)NCCCC[N+]CCCNC(C1(C=CC(O)=C(O)C=1))=O)CC[N+] RXN-12767 CPD-13775 CPD-13776 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)CC([N+])C(O)3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)CC([N+](C)C)C(O)3))) RXN-11897 CPD-9522 CPD-12869 C(C1(=CC=CC2(C1=NC3(C=CC=CC(N=2)=3))))(=O)[O-] C[N+]1(=C3(C=CC=C(C(=NC2(C=CC=CC1=2))3)C(=O)[O-])) RXN-8208 CPD-7862 CPD-7870 C(OC(CC(=O)[O-])=O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC(O)=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C5(OC(OC1(C(O)=C(O)C=C(C=1)C3(C(OC2(C(O)C(O)C(O)C(COC(CC(=O)[O-])=O)O2))=CC4(C([O+]=3)=CC(O)=CC([O-])=4))))C(O)C(O)C(O)5) TRANS-L-3-HYDROXYPROLINE-DEHYDRATASE-RXN CPD-664 DELTA1-PYRROLINE_2-CARBOXYLATE C1(CC(O)C([N+]1)C(=O)[O-]) C1(CCC(C([O-])=O)=N1) RXN-13529 CPD-14522 CPD-14523 CC(CCC3(OC(N2(C=NC1(C(=NC=NC(N)=1)2)))C(O)C(O)3))C4(CCC5(C)([CH]4CCC6(C)([CH]5CC[CH]7(C(C)6CC[CH]8(C(C)7CCCC(C)(C)8))))) CC(CCC1(OC(O)C(O)C(O)1))C2(CCC3(C)(C2CCC4(C)(C3CCC5(C(C)4CCC6(C(C)5CCCC(C)(C)6))))) RXN-6687 CPD-13812 CPD-6562 C1(C=C3(C(=CC(O)=1)OC(OC2(OC(CO)C(O)C(O)C(O)2))C(=O)N(O)3)) COC1(=CC=C3(C(=C1)OC(OC2(OC(CO)C(O)C(O)C(O)2))C(=O)N(O)3)) RXN66-104 CPD-2749 CPD-3190 C1(=O)(CC[CH](N1)C2(C=NC=CC=2)) C1(N=CC=CC=1C(=O)CCC(N)=O) RXN-13845 CPD-14853 CPD-14858 COC3(=CC(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=C3)OC)) COC4(=CC(O)=C3(C(=O)C(=C(C2(C(OC1(C(C(C(O)C(O1)CO)O)O))=C(O)C(OC)=CC=2))OC3=C4)OC)) BSDOSALCAL-RXN BENZENESULFONATE CATECHOL C1(=CC=C(C=C1)S(=O)([O-])=O) C1(C=CC(=C(C=1)O)O) RXN-13280 CPD-14259 CPD-12461 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC7(OC(C)C(NC(=O)C)C(OC6(C(NC(C)=O)C(O)C(OC5(OC(CO)C(OC4(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(O)C(NC(C)=O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))C(NC(C)=O)4))C(O)C(NC(C)=O)5))C(CO)O6))C(NC(=O)C)7))([O-])=O)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O)C)C)C GLUTSEMIALDEHYDROG-RXN L-GLUTAMATE_GAMMA-SEMIALDEHYDE L-GLUTAMATE-5-P C(CC([N+])C([O-])=O)[CH]=O C(CCC(C(=O)[O-])[N+])(OP([O-])(=O)[O-])=O RXN-14985 CPD-3618 BUTANAL CCCC(=O)C(=O)[O-] CCC[CH]=O RXN-8505 4-HYDROXYPHENYLACETATE CPD-782 C1(C=C(O)C=CC=1CC(=O)[O-]) C([O-])(=O)CC1(C=CC(=C(C=1)O)O) RXN-7569 CPD-12830 CPD-12831 CC(CCCC(CCCC(C)CCCC(=CCC2(C=C(O)C1(=C(C=CC=C1)C(O)=2)))C)C)C CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC2(C(=C(O)C1(C=CC=CC=1C=2O))C) RXN-13113 CPD-12479 CPD-14118 CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2)) CN2(C1(=C(NC(=O)N1)C(=O)N(C)C(=O)2)) RXN-15501 CPD-16743 CPD-16744 CC(O)(C)C1(O[CH]2(C(=CC(=O)1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC(O)(C)[CH]1(O[CH]2(C(=CC(=O)1)C3(O)(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) UREA-CARBOXYLASE-RXN UREA CPD-578 C(=O)(N)N C(N)(NC([O-])=O)=O RXN-9796 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP CPD-10503 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(=O)C4)))) RXN-1841 1-KESTOTRIOSE SUCROSE C(O)C3(OCC2(OC1(OC(CO)C(O)C(O)C(O)1))(C(O)C(O)C(CO)O2))(C(O)C(O)C(CO)O3) C(C2(OC(OC1(OC(CO)C(C(O)1)O)CO)C(C(O)C2O)O))O ACETYLPYRUVATE-HYDROLASE-RXN CPD-612 ACET CC(CC(C([O-])=O)=O)=O CC([O-])=O RXNQT-4310 CPDQT-404 CPDQT-343 CSCCCCCC(C([O-])=O)[N+] CSCCCCCC=NO RXN0-3921 GAMMA-GLUTAMYL-PUTRESCINE GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH C([N+])CCCNC(=O)CCC([N+])C(=O)[O-] [CH](=O)CCCNC(=O)CCC([N+])C(=O)[O-] RXN-10428 CPD-11225 CPD-11222 C([O-])(=O)C1(=C[CH](O)C(O)(Cl)C(Cl)=C1) C([O-])(=O)C1(C=C(C(=C(O)C=1)O)Cl) 1.1.1.43-RXN CPD-2961 CPD-339 C(C(C(C(C(C([O-])=O)O)O)O)O)OP([O-])([O-])=O C(OP([O-])(=O)[O-])C(C(C(C(C([O-])=O)=O)O)O)O RXN-13729 PHTYOSPHINGOSINE-1-P CPD-14766 CCCCCCCCCCCCCCC(O)C(C(COP([O-])(=O)[O-])[N+])O CCCCCCCCCCCCCCC(O)[CH]=O RXN-13932 CPD-13511 345-TRIHYDROXY-37-DIMETHOXYFLAVONE COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)O)) COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)OC)) DEHYDROGLUCONATE-DEHYDROGENASE-RXN CPD-377 25-DIDEHYDRO-D-GLUCONATE C(C(C(C(C(CO)O)O)O)=O)([O-])=O C(C(C(C(C(C([O-])=O)=O)O)O)=O)O RXN0-1402 RIBOSE-1P RIBOSE-15-BISPHOSPHATE C(O)C1(C(O)C(O)C(OP(=O)([O-])[O-])O1) C(C1(OC(C(C1O)O)OP([O-])([O-])=O))OP([O-])([O-])=O RXN-7625 CPD1F-134 CPD-6983 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(C=CC2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN66-19 CPD-4184 CPD-8614 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)C(=O)CC3)))CC4)))C RXN66-62 CPD-3186 CPD-2742 C1(CC[CH]([N+](C)=1)C2(C=NC=CC=2)) C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) RXN-13211 CPD-14187 CPD-14188 C(O)C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(CO)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) C(O)C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(C=O)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) RXN-15289 LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2 LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE C(C6(OC(OC5(=CC=C(C1(OC4(C(C(C=1)=O)=C(C=C(OC2(C(C(C(C(C([O-])=O)O2)O)O)OC3(OC(C(C(C3O)O)O)C([O-])=O)))C=4)O)))C=C5O))C(C(C6O)O)O))(=O)[O-] C(C5(OC(OC1(C(C(C(C([O-])=O)OC1OC4(C=C3(C(C(C=C(C2(=CC=C(C(=C2)O)O))O3)=O)=C(C=4)O)))O)O))C(C(C5O)O)O))([O-])=O RXN-9073 CPD-9561 CPD-9562 CC1(=CC2(C5(C3(=C(C(=CC(=C(C(C(C(=C1)O)=2)=O)3)O)[O-])C4(C(=CC(=C6(C=4C=5C7(C=C(C=C(C(C6=O)=7)O)C)))O)[O-]))))) CC3(=CC(=C2(C(C1(=C(C=C(C5(=C1C4(C2=C3C6(=C7(C=4C8(C5=C(C=C(C(C(C(=C(C=C6C)O)7)=O)=8)O)[O-]))))))[O-])O))=O))O) RXN-9750 CPD-10457 CPD-10455 CC1(C([N+](=O)[O-])=CC(NO)=CC([N+]([O-])=O)=1) CC1(C([N+](=O)[O-])=CC([N+])=CC([N+]([O-])=O)=1) RXN-16377 CPD-17616 CPD-3942 C2(OC1(=CC(=C(O)C=C1O2)C3(=CC4(C=CC(=CC(OC3)=4)O)))) C4(OC5(=CC1(=C(C2(C(O1)C3(C=CC(O)=CC(OC2)=3))(O))C=C(O4)5))) 2.1.1.131-RXN CPD-643 CPD-651 CC4(CC(=O)[O-])(C(C3(=CC1(=C(CC(=O)[O-])C(CCC(=O)[O-])=C(N1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C(O)(C)C56(OC(CC(C)(C(C(=CC(=N3)4)N5)CCC(=O)[O-])6)=O)))))CCC(=O)[O-]) CC(=O)C25(NC(=CC4(=NC(CC3(NC(CC1(=NC(=C(CC(=O)[O-])C(C)(CCC(=O)[O-])1)2))=C(CCC(=O)[O-])C(CC(=O)[O-])=3))=C(CCC(=O)[O-])C(C)(CC(=O)[O-])4))C(CCC(=O)[O-])C(C)(CC(=O)[O-])5) KYNURENINE-3-MONOOXYGENASE-RXN CPD-14736 3-HYDROXY-L-KYNURENINE C(=O)([O-])C([N+])CC(=O)C1(=C(N)C=CC=C1) C([O-])(=O)C([N+])CC(=O)C1(=C(N)C(O)=CC=C1) RXN-12607 CPD-13573 CPD-13571 CC2(C)(CC(C1(CC=C(C([O-])=O)CC1))=CCC2) CC2(C)(C(O)C(C1(CC=C(C([O-])=O)CC1))=CCC2) RXN-12300 CIS-3-HEXENAL CIS-3-HEXENOL CCC=CC[CH]=O CCC=CCCO ALPHAALPHA-TREHALOSE-PHOSPHORYLASE-RXN TREHALOSE CPD-448 C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))O C(O)C1(OC(C(C(C1O)O)O)OP([O-])([O-])=O) RXN-9607 CPD-10243 CPD-10240 CC1(C(O)C(C)C(C(C(C(C)C(O)C(CO)C=C(C)C(=O)C3(C2(C(=O)C=C(NC(=O)C(=CC=C1)C)C(=O)C=2C(O)=C(C)C([O-])=3)))O)C)O) CC1(C(O)C(C)C(O)C(C)C4(OC(O)C(C=C(C(=O)C3(=C(O)C(=C(O)C2(=C(C(=O)C=C(NC(=O)C(C)=CC=C1)C(=O)2)3))C))C)C(O)C(C)4)) RXN-15472 CPD-112 CPD-16720 CC1(=CC=CC(=C1)O) CC1(=CC(O)=CC=C(O)1) RXN-8991 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE CPD-9451 CC(C)C(C([O-])=O)C(C([O-])=O)O CC(C(C(=O)[O-])=CC(=O)[O-])C MUCONATE-CYCLOISOMERASE-RXN CPD-741 CIS-CIS-MUCONATE C(=O)(CC1(C=CC(=O)O1))[O-] [CH]([CH]=CC([O-])=O)=[CH]C([O-])=O R11-RXN ACET BUTYRIC_ACID CC([O-])=O CCCC(=O)[O-] RXN-11646 MN+2 MN+3 [Mn++] [Mn+++] RXN-7664 CPD-7004 CPD-7005 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C5(=[N+]([Mg--]36([N+]1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(=C(C)C5(=CC1(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(N=1)=C7([C-](C(OC)=O)C(=O)C6(C(C)=C4(N([Mg]N(C2=CC3(C(C)=C(CC)C(N=3)=C4))5)C=67)))))) RXN-12297 CPD-13229 CPD-13228 CCC=CCO CCC=C[CH]=O ETHYL-RXN CPD-68 ETHYLENE-CMPD C([O-])(=O)C1(CC1)[N+] C=C RXN66-21 CPD-8617 CPD-8618 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(CO)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C([CH]=O)C(O)CC3)))CC4)))C 1.14.13.75-RXN VINORINE VOMILENINE CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N=C2[CH](C3)N(C4)[CH]5C6))))) CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N=C2[CH](C3)N(C(O)4)[CH]5C6))))) RXN66-319 ZYMOSTEROL CPD-4581 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(=O)CCC(C)1C=2CCC(C)34)))) RXN-16088 CPD-17337 CPD-17339 CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C(=O)[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C(O)[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) RXN-10870 L-DIHYDROXY-PHENYLALANINE CPD-11496 C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] COC1(=C(O)C=CC(CC([N+])C(=O)[O-])=C1) RXN-14467 CPD-15322 CPD-15326 C(=O)([O-])C([N+])CCC1(C=CC=CC=1) C(=O)([O-])C(=O)CCC1(C=CC=CC=1) RXN-9006 CPD-9469 CPD-9467 CC8(CCC7(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])OC5(C(C(C(C(CO)O5)O)O)O))OC6(C(C(C(C(CO)O6)O)O)O))O))C))C))C7C8)C)C(=O)[O-])C CC8(CCC7(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])OC5(C(C(C(C(CO)O5)O)O)O))OC6(C(C(C(C(CO)O6)O)O)O))O))C))C))C7C8)C)C(=O)OC9(C(C(C(C(CO)O9)O)O)O))C RXN-12677 CPD-729 CPD-13661 CCC=CCC1(C(=O)C=CC(CCCCCCCC([O-])=O)1) C=CC=CCC1(=C(C)C(O)CC(=O)1) RXN-7854 CPD-7166 CPD-7169 CCCCCC1(=CC(=C(C(=C1C([O-])=O)O)CC=C(CCC=C(C)C)C)O) CCCCCC2(=CC3(OC(C1(CCC(=CC1C(C(=C2C([O-])=O)O)=3)C))(C)C)) RXN-16417 18-OXOOLEATE OCTADEC-9-ENE-118-DIOIC-ACID C(=O)CCCCCCCC=CCCCCCCCC(=O)[O-] C(=O)([O-])CCCCCCCC=CCCCCCCCC(=O)[O-] AIRS-RXN 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE C(NC=O)C(=[N+])NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) C2([N+]=CN(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))C(N)=2) RXN-8724 CPD-8953 CPD-8955 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C3(=CC(O)=C(O)C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)=C3))=O)C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))C(OC(=O)C5(=CC(O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C7(OC(C(OC(C3(=CC(O)=C(O)C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)=C3))=O)C(OC(=O)C5(C=C(OC(C4(C=C(O)C(O)=C(O)C=4))=O)C(O)=C(O)C=5))C(OC(=O)C6(=CC(O)=C(O)C(O)=C6))7)OC(C8(C=C(O)C(O)=C(O)C=8))=O) RXNQT-4174 CPDQT-39 CPDQT-30 CSCCCCCCC(C(O)C(=O)[O-])C(=O)[O-] CSCCCCCCCC(=O)C([O-])=O RXN-16785 CPD-14312 CPD-8721 CC(C3(=CCC2(C1([CH](C(CCC1)(C)C)CCC=2C3)C)))C CC(C)C1(=CC=C2(C(=C1)CC[CH]3(C(C)(C)CCCC(C)23))) 1.2.1.61-RXN CPD-18635 CPD-294 C(=CC(=O)[O-])C(O)=C[CH]=O C(=CC(=O)[O-])C(=O)CC([O-])=O RXN-3 CPD-501 UDP-D-GALACTURONATE C([O-])(=O)C1(OC(C(C(C1O)O)O)OP([O-])([O-])=O) C(OP(=O)([O-])OP(=O)([O-])OC1(OC(C(=O)[O-])C(O)C(O)C(O)1))C2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)) RXN-9342 CPD-9953 CPD-9954 CC([N+])C(O)C1(C=CC=CC=1) CC(NC)C(O)C1(C=CC=CC=1) ACETOACETATE-DECARBOXYLASE-RXN 3-KETOBUTYRATE ACETONE CC(=O)CC([O-])=O CC(=O)C RXN-9825 INDOLE_ACETATE_AUXIN CPD-10546 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C1(NC2(C(C=1CC(=O)OC)=CC=CC=2)) RXN66-337 CPD66-21 7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL CCCCCC=CCC=CC=CC=CC(SCC(C(=O)NCC([O-])=O)[N+])C(CCCC([O-])=O)O CCCCCC=CCC=CC=CC=CC(SCC(C(=O)[O-])[N+])C(CCCC([O-])=O)O LUTEOLIN-7-O-GLUCORONOSYLTRANSFERASE-RXN 5734-TETRAHYDROXYFLAVONE LUTEOLIN-7-O-BETA-D-GLUCURONIDE C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) C4(=C(C1(OC3(C(C(C=1)=O)=C(C=C(OC2(C(C(C(C(C([O-])=O)O2)O)O)O))C=3)O)))C=C(C(=C4)O)O) 2-METHYLENEGLUTARATE-MUTASE-RXN 2-CH2-GLUTARATE 2CH2-3CH3-SUCC C=C(C([O-])=O)CCC(=O)[O-] C=C(C(C)C(=O)[O-])C(=O)[O-] RXN-10075 6-CHQ 2-CHLOROMALEYLACETATE C1(C(=CC(O)=C(O)C(Cl)=1)O) C([O-])(=O)C(Cl)=CC(=O)CC(=O)[O-] RXN-3341 CPD-2961 RIBULOSE-5P C(C(C(C(C(C([O-])=O)O)O)O)O)OP([O-])([O-])=O C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O RXN-12412 NEUROSPORENE CPD1F-114 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C RXN-10137 CPD-8130 CPD-294 C1(C=C(C(=CC(O)=1)O)O) C(=CC(=O)[O-])C(=O)CC([O-])=O RXN-16982 CPD-18301 CPD-18302 CN4(C(=O)C1(C(=CC=CC=1)NC(=O)C3(OC(C2(=CC=C(OC)C=C2))3)4)) COC1(C=CC(=CC=1)C2(=C([O-])C(=O)NC3(C2=CC=CC=3))) RXN-7978 CPD1F-130 CPD1F-131 CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C CC(=CC=CC=C(C=CC=C(C=CC12(C(CC(CC1(C)O2)O)(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C 2.7.1.121-RXN DIHYDROXYACETONE DIHYDROXY-ACETONE-PHOSPHATE C(C(CO)=O)O C(C(=O)CO)OP([O-])([O-])=O RXN-15445 CPD-16689 CPD-16675 C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)C(O)CC3))) C=CC3(C(C)C2(C(C1(CCC(C(C1CC2)(C)C)O)(C))C(C=3)=O)) RXN-4502 2-HYDROXY-23-DIHYDRODAIDZEIN 2-HYDROXYDAIDZEIN C3(=CC(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=C(C=C3O)O) C1(C(=CC(O)=C(C=1)C3(=COC2(C=C(C=CC=2C(=O)3)O)))O) RXN-11274 CPD-685 CPD-12223 CC2(C)(C1(CC(C)(CC1)C(O)2)) C=C1(C2(CC(C(C)(C)1)C(C)(C)C2)) RXN-7856 CPD-7166 CPD-7171 CCCCCC1(=CC(=C(C(=C1C([O-])=O)O)CC=C(CCC=C(C)C)C)O) CCCCCC1(=CC2(OC(CCC=C(C)C)(C=CC(C(=C1C([O-])=O)O)=2)C)) RXN-13691 CPD-14731 GERANIOL CC(=CCCC(=CCOC1(C(C(C(O)C(O1)COC2(C(C(O)C(CO2)O)O))O)O))C)C CC(C)=CCCC(=CCO)C RXN-13866 CPD-14872 CPD-14873 C(OP([O-])(=O)[O-])C(=O)C(O)C(O)CC([N+])C(=O)[O-] C(=O)([O-])C1(C=C(N)C(O)=CC=1) 1.14.13.42-RXN CPD-1074 CPD-648 C(CC1(=CC=C(C=C1)O))#N C1(C=C(O)C=CC=1C(O)C#N) RXNQT-4348 CPDQT-30 CPDQT-256 CSCCCCCCCC(=O)C([O-])=O CSCCCCCCCC([N+])C(=O)[O-] 1.3.1.54-RXN CPD-679 CPD-675 CC5(CCC([O-])=O)(C(CC([O-])=O)[CH]3(N=C(CC1(C(CCC([O-])=O)=C(CC(=O)[O-])C(C)(N=1)CC2(N=C(C(C)(CC([O-])=O)C=2CCC([O-])=O)C=C4(C(C(C3(C)N4)(C)CC([O-])=O)CCC(=O)[O-]))))5)) CC5(C3(=NC(C4(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)C3)CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)=C(CC(=O)[O-])5))CCC(=O)[O-] RXN-8062 CPD-7591 CPD-7592 CC3(CC(N)=O)(C(C2(C=C8(N5(C(=CC7(=[N+]6(C(CC1(C(C)(CC(N)=O)C(CCC(=O)[O-])C4([N+]=1[Ni--]([N+]=2C3=C4)56)))C(C(CCC([O-])=O)7)CC([O-])=O)))C(CCC([O-])=O)C(CC(=O)[O-])8))))CCC([O-])=O) CC4(C(C3(CC89(C(C(CCC(=O)[O-])C6(=[N+]([Ni--]25([N+]1(=C(C(C(C1CC(=[N+]23)4)CC(=O)[O-])CCC(=O)[O-])C=C7(N5C(=C6)C(C(CCC(=O)[O-])7)CC([O-])=O))))8))(CC(=O)N9)C)))CCC([O-])=O)(CC(=O)N) RXN-17433 CPD-18845 CPD-18844 CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C=2)N34))C=C5N6C7=8)))=9))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC=2N34)C=C7(C(CC)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) RXN-17442 CPD-18858 CPD-18859 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-9586 CPD-10229 CPD-10230 C(=O)([O-])C1(O)(CC(=O)C(O)C([N+])C1) C([O-])(=O)C1(CC([N+])C(O)C(=O)C=1) RXN-8351 CPD-8123 CPD-8124 C(OP([O-])(=O)[O-])C2(C1(S[Mo](=O)(=O)SC=1[CH]3([CH](O2)NC4(=C(N3)C(=O)NC(N)=N4)))) C(OP([O-])(=O)[O-])C2(C1(S[Mo](=S)(=O)SC=1[CH]3([CH](O2)NC4(=C(N3)C(=O)NC(N)=N4)))) NICOTINATE-N-METHYLTRANSFERASE-RXN NIACINE METHYLNICOTINATE C1(=CC=C(C([O-])=O)C=N1) C1(=C(C([O-])=O)C=CC=[N+](C)1) RXN-17377 CPD-18786 CPD-18787 C(O)C1(C(O)C(O)C(O)C(OP([O-])([O-])=O)C=1) C(O)C4(C(O)C(O)C(O)C(OP([O-])(OP([O-])(=O)OCC1(C(O)C(O)C(O1)N2(C=NC3(=C2N=C(N)NC(=O)3))))=O)C=4) RXN-11721 PREPHENATE CPD-12681 C(=O)([O-])C(=O)CC1(C(=O)[O-])(C=CC(O)C=C1) C([O-])(=O)C(=O)CC1(C(=O)[O-])(CCC(O)C=C1) RXN-8832 CPD-9147 CPD-9148 CC1(=CC=C(N)C(O)=C1) CC(=CC=C(C(=O)[O-])N)[CH]=O RXN-17381 VALIDAMYCIN-A CPD-18790 C(C1(C(C(C(C(C=1)[N+]C2(C(C(C(C(C2)CO)OC3(OC(C(C(C3O)O)O)CO))O)O))O)O)O))O C(C1(C(C(C(C(C=1)[N+]C2(C(C(C(C(C(O)2)CO)OC3(OC(C(C(C3O)O)O)CO))O)O))O)O)O))O RXN-16184 CPD-17430 CPD-17433 CC1(C=C(C)C(O)C(=O)C=CC(=O)C23(C(C=CC1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) CC1(C=C(C)C(O)C(=O)C=CC(=O)C23(C(C=CC1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) RXN-17336 CPD-18736 CPD-15910 CC(C)=CCCC(C)=CCCC(C)=CCC2(O)(C1(C=CC=CC=1[N+](=C(C)C(O)2)[O-])) CC(C)=CCCC(C)=CCCC(C)=CCC2(C1(C=CC=CC=1[N+](=C(C)C(O)=2)[O-])) RXN-10993 CPD-11952 CPD-2002 CC2(OC(C1(C=CC(O)=C(O)C=1))=NC2C(=O)NCCCNCCCNC(=O)C3(C=CC=C(O)C=3O)) CC5(C(C(NCCCN(CCCNC(C1(=CC=CC(=C1O)O))=O)C(C3(C(C)OC(C2(=CC=CC(=C2O)O))=N3))=O)=O)N=C(C4(=CC=CC(=C4O)O))O5) RXN-14395 L-GULONO-1-4-LACTONE ASCORBATE C(C([CH]1(C(C(C(O1)=O)O)O))O)O C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) RXN-16190 CPD-9317 CPD-17436 CC=CSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O CC=CSCC([N+])C([O-])=O RXN-15426 TREHALOSE CPD-16663 C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))O C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)OS([O-])(=O)=O)))O RXN-9493 CPD-10172 CPD-10174 CC(=O)OCCC(C1(C([O-])=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO C(O)CC(C1(C(O)=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO RXN-7303 CPD-6781 CPD-6782 C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)C(O)1) RXN-13533 CPD-14524 CPD-14521 CC(CCC(O)C(O)C(C=O)O)C1(CCC2(C)(C1CCC3(C)(C2CCC4(C(C)3CCC5(C(C)4CCCC(C)(C)5))))) CC(CCC(O)C(O)C(O)C[N+])C1(CCC2(C)(C1CCC3(C)(C2CCC4(C(C)3CCC5(C(C)4CCCC(C)(C)5))))) RXN-7600 7-METHYLXANTHINE 1-7-DIMETHYLXANTHINE CN1(C=NC2(NC(=O)NC(=O)C1=2)) CN2(C=NC1(=C(C(N(C(N1)=O)C)=O)2)) RXN-12046 CPD-13022 CPD-13017 C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=C(I)C=2)) C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) 1.1.1.51-RXN TESTOSTERONE ANDROST4ENE CC34([CH]2([CH]([CH]1(C(C)(C(O)CC1)CC2))CCC3=CC(=O)CC4)) CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) BILIVERDIN-REDUCTASE-RXN BILIRUBIN BILIVERDINE C=CC1(=C(C(NC1=CC2(=C(C(=C(N2)CC3(NC(=C(C=3CCC(=O)[O-])C)C=C4(NC(C(=C4C)C=C)=O)))CCC(=O)[O-])C))=O)C) C=CC1(=C(C)C(NC1=CC4(=C(C)C(CCC(=O)[O-])=C(C=C2(C(CCC(=O)[O-])=C(C)C(=N2)C=C3(C(C)=C(C=C)C(=O)N3)))N4))=O) RXN-13913 CPD-8605 CPD-14939 COC3(C=C(C2(OC1(C=C(C=C(C=1C(C=2[O-])=O)O)O)))C=C(C=3O)O) COC1(=CC(=CC(O)=C(O)1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C(OC)=2)=3))) RXN1F-167 CPD-695 CPD-10332 C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(CO)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-12869 L-DEHYDRO-ASCORBATE CPD-13914 C(O)C(O)C1(C(=O)C(=O)C(=O)O1) C(O)C1(OC(=O)C(=O)OC(C(=O)[O-])1) RXN-14062 CPD-12728 CPD-12727 COC4(C2(=C(C(=O)C=C(C1(C=CC=CC=1))O2)C(O)=CC(OC3(OC(C([O-])=O)C(O)C(O)C(O)3))=4)) COC3(C2(=C(C(=O)C=C(C1(C=CC=CC=1))O2)C(O)=CC(O)=3)) RXN-11063 CPD-12024 CPD-12006 C[Se]CC([N+])C([O-])=O C[Se][Se]C 2-DEHYDROPANTOATE-REDUCT-RXN L-PANTOATE 2-DEHYDROPANTOATE CC(C)(CO)C(C([O-])=O)O CC(C(=O)C([O-])=O)(CO)C RXN0-5408 D-MYO-INOSITOL-1-MONOPHOSPHATE MYO-INOSITOL C1(O)(C(O)C(O)C(OP([O-])(=O)[O-])C(O)C(O)1) C1(C(C(C(C(C1O)O)O)O)O)O RXN-8200 CPD-7164 16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON CCC25(C=CC[N+]4(CCC1(C3(C=CC(OC)=CC(NC1=C(C(=O)OC)C2)=3))[CH]45)) CCC15(C=CC[N+]4(CCC2(C3(=CC=C(C=C(NC(C(O)(C1)C(=O)OC)2)3)OC))C45)) 3.5.1.29-RXN CPD-565 SUCC-S-ALD CC(=O)NC=C(CC([O-])=O)C([O-])=O C([CH]=O)CC(=O)[O-] RXN-8035 CPD-459 CPD-7417 C(C2(OC(OC1(C=CC=CC=1C=CC([O-])=O))C(C(C2O)O)O))O C(C2(OC(OC1(C=CC=CC=1C=CC(=O)[O-]))C(C(C2O)O)O))O RXN-11132 CPD-9250 CPD-9249 CC(C)=CCCC(C)(OC2(C(O)C(C(O)C(COC1(C(O)C(O)C(O)C(CO)O1))O2)O))[CH]3(CCC4([CH]3C(O)C[CH]5(C4(C)CC[CH]6(C5(C)CCC(C(C)(C)6)OC7(C(C(C(O)C(CO)O7)O)OC8(C(O)C(C(O)C(CO)O8)O)))))C) CC(C)=CCCC(C)(OC1(OC(CO)C(C(O)C(O)1)O))[CH]5(CCC6(C7(C)(CC[CH]2(C(C)(CCC(C(C)(C)2)OC4(OC(CO)C(C(O)C(OC3(OC(CO)C(C(O)C(O)3)O))4)O))[CH](CC(O)[CH]56)7)))(C)) RXN-11264 CPD-9933 CPD-12215 CC=CC1(C=CC(O)=CC=1) CC(=O)OCC=CC1(=CC=C(O)C=C1) RXN-9841 CPD-7238 CPD-10548 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(=O)C4)))) RXN-17043 CPD-18411 CPD-18417 CC2(CCC1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(O)C(O)C1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-16922 CPD-18255 CPD-18241 CC3(O)(OC2(C(=C(O)C1(=C(O)C=C(O)C=C1C=2))C(=O)C3)) CC3(OC2(C(=C(O)C1(=C(O)C=C(O)C=C1C=2))C(=O)C=3)) RXN-1303 PHENYL BENZOYL-ACETATE CC(=O)C1(C=CC=CC=1) C([O-])(=O)CC(=O)C1(C=CC=CC=1) RXN-11098 D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO CPD-12064 C1([N+])(C(O)C(O)C(O)C(NC(=[N+])N)C(O)1) C1([N+])(C(O)C(O)C(OP([O-])(=O)[O-])C(NC(=[N+])N)C(O)1) RXN-9873 CPD-10618 CPD-9151 C([O-])(=O)C1(O)(C=CC=C(Cl)C(O)1) C1(C=C(C(=C(C=1)Cl)O)O) RXN-14831 CPD-15738 CPD-15729 CCC(=O)CC(=O)C1(=C(CC([O-])=O)C=C2(C(=C(O)1)C(=O)C3(=C(C(=O)2)C=CC=C(O)3))) CCC(=O)CC(=O)C1(=C(CC(OC)=O)C=C2(C(=C(O)1)C(=O)C3(=C(C(=O)2)C=CC=C(O)3))) OHMETPYRKIN-RXN HMP AMINO-HYDROXYMETHYL-METHYL-PYR-P CC1(N=C(C(=CN=1)CO)N) CC1(N=CC(COP(=O)([O-])[O-])=C(N=1)N) RXN-16201 CPD-17447 S-METHYL-L-CYSTEINE CSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O CSCC(C([O-])=O)[N+] RXN1G-2 CPD1G-1 CPD1G-0 CC(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) C(O)C2(C(C(C([N+])C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2)O)O) RXN-13766 CPD1F-437 CPD-14753 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(O)C5(OC(OC4(C=CC(C3(OC1(=C(C(O)=CC(O)=C1)C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)))=CC(O)=4))C(O)C(O)C(O)5) RXN-11429 CPD-12387 CPD-12388 C2(=C(C1(C=CC=CC=1N2))CC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO) C2(=C(C1(C=CC=CC=1N2))CC(SCC([N+])C(=O)NCC([O-])=O)=NO) RXN-4224 CPD-4142 CPD-4143 CCC(=C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-11809 CPD-12787 CPD-12788 CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC7(OC(CO)C(OC6(OC(CO)C(O)C(OC5(OC(COC(=O)C)C(O)C(O)C(OC4(OC(C([O-])=O)C(OC3(OC(COC2(OC(COC1(OC(C)C(O)C(O)C(O)1))C(O)C(O)C(O)2))C(O)C(O)C(O)3))C(O)C(O)4))5))C(O)6))C(O)C(O)7))C)C)C)C)C)C)C CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC7(OC(COC(=O)C)C(OC6(OC(CO)C(O)C(OC5(OC(COC(=O)C)C(O)C(O)C(OC4(OC(C([O-])=O)C(OC3(OC(COC2(OC(COC1(OC(C)C(O)C(O)C(O)1))C(O)C(O)C(O)2))C(O)C(O)C(O)3))C(O)C(O)4))5))C(O)6))C(O)C(O)7))C)C)C)C)C)C)C RXN-5064 CPD-4862 CPD-4863 CC(C(C(=O)[O-])NO)C CC(C)C(N(O)O)C([O-])=O RXN-12396 CPD1F-114 CPD-13371 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(C)=CCCC(C)=CC=CC(C)=O RXN-10056 CPD-10808 DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR C(C2(C(O)C(O)C(NC1(=C(NC=O)C(=O)NC(=N1)N))O2))OP(=O)([O-])[O-] C(C2(C(O)C(O)C(NC1(=C(N)C(=O)NC(=N1)N))O2))OP(=O)([O-])[O-] RXN-16127 CPD-17379 CPD-17381 C4(NC1(C=CC=CC=1C(CC3(NC(=O)C(=CC2(=CNC=N2))NC(=O)3))=4)) C=CC(C)(C)C23(CC5(N(C(NC1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) RXN-13374 CPD1F-129 RETINAL CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(C=CC1(C(C)(C)CCCC(C)=1))=CC=CC(C)=C[CH]=O RXN1A0-6318 CPD1A0-6112 CPD1A0-6117 CC2(O[CH](CC(=O)[O-])CC1(CC3(C=CC=C(O)C(C(=O)C=12)=3))) CC1(C3(=C(C[CH](CC([O-])=O)O1)C(C2(C(=C(C=CC=2)O)C(=O)3))=O)) RXN-666 CPD-1006 CPD-1007 CC(C)C1(C=CC(C(=O)[O-])=C(C=1O)O) CC(C)C(=O)C=CC(C(=O)[O-])=C(O)C([O-])=O RXN-11158 CPD-12126 CPD-9720 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C)=C(O)C2(C=CC=CC(C(O)=1)=2)))C CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=O)C2(C=CC=CC(C(=O)1)=2)))C RXN-12256 BENZYL-ALCOHOL CPD-173 C(C1(C=CC=CC=1))O C(C1(C=CC=CC=1O))O RXN-16186 CPD-17431 CPD-17432 CC1(CCC=CC(=O)C23(C(C=CCC(C)C=1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) CC1(C=C(C)C(O)C(O)C=CC(=O)C23(C(C=CC1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) RXN-12699 CPD-11641 CPD-13688 CC3(C2(C=CC(OC1(OC(CO)C(O)C(O)C(O)1))=CC=2OC(=O)C=3)) CC3(C2(C=CC(OC1(OC(COC(=O)CC(=O)[O-])C(O)C(O)C(O)1))=CC=2OC(=O)C=3)) RXN-8798 13-HYDROXY-MAGNESIUM-PROTOPORP 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(O)CC(=O)OC)C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(=O)CC(=O)OC)C(N56)=C7))))8)))) RXN-3482 HYDROXYLAMINE CPD-3344 NO CC(=NO)C(=O)[O-] RXN-14036 CPD-15043 CPD-11776 C=C[CH]2(C(OC1(C(O)C(O)C(O)C(CO)O1))OC=C3(C(=O)N4(CC5(=CC6(C=CC=CC(N=C([CH](C[CH]23)4)5)=6))))) CCC1(O)(C(=O)OCC2(=C1C=C3(N(C(=O)2)CC4(C3=NC5(=C(C=4)C=CC=C5))))) RXN-11985 CPD-12957 CPD-12938 CC1(C=C(C(=C(O)C=1)C2(=C(C(=O)[O-])C(=O)C3(=C(C(=O)2)C=CC=C(O)3)))C=O) CCC(C)C1(C(=O)OC3(N1C4(=C(C2(=C(O)C=C(C)C=C23))C(=O)C5(=C(C(=O)4)C(O)=CC=C5)))) 3PGAREARR-RXN 2-PG G3P C(=O)([O-])C(OP(=O)([O-])[O-])CO C(OP(=O)([O-])[O-])C(O)C(=O)[O-] RXN-11658 CPD-110 CPD-12628 C(C1(=CC=CC=C1O))([O-])=O C(O)C2(OC(OC1(C(=CC=CC=1)C(=O)[O-]))C(O)C(O)C(O)2) RXN-11932 CPD-12908 CPD-12909 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C([CH]=O)C(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C([O-])=O)C(O)CCC(C)1[CH]2CCC(C)34)))) 1.1.1.190-RXN CPD-341 INDOLE_ACETALDEHYDE C2(=C(CCO)C1(C=CC=CC=1N2)) C(CC1(C2(=C(NC=1)C=CC=C2)))=O RXN-15080 CPD-15967 CPD-15968 C(CCP([O-])(=O)OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)NO CC(=O)N(O)CCCP([O-])(=O)OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O RXN-10723 2-AMINOMUCONATE_SEMIALDEHYDE PICOLINATE C(C=C(C([O-])=O)N)=C[CH]=O C1(=CC=CC(=N1)C([O-])=O) RXN-16831 CPD-18153 CPD-45 C1(O)(OC(=O)C2(C([O-])=CC(=O)C(O)=CC1=2)) C1(=O)(OC(=O)C2(C([O-])=CC(=O)C(O)=CC1=2)) GLYCOLALD-DEHYDROG-RXN GLYCOLALDEHYDE GLYCOLLATE C(O)[CH]=O C(C(=O)[O-])O RXN-9210 CPD-9786 CPD-9785 COC1(=CC=C2(CCC(C3(=C(C(=CC1=O)2)C(=C(C(=C3)OC)OC)OC))[N+])) CC(NC2(C1(=CC(C(=CC=C1C3(C(=C(C(=CC(CC2)=3)OC)OC)OC))OC)=O)))=O RXN-17463 CPD-18876 CPD-18881 CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(CO)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C=O)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) RXN-15237 CPD-16440 CPD-9980 CC1(CC[CH]2(C(=COC(O)[CH]12)C=O)) CC1(CC[CH]2(C(=COC(O)[CH]12)C(=O)[O-])) RXN-8718 1-O6-O-DIGALLOYL-BETA-D-GLUCOSE CPD-8947 C(C1(C(C(C(C(O1)OC(C2(C=C(C(=C(C=2)O)O)O))=O)O)O)O))OC(C3(C=C(C(=C(C=3)O)O)O))=O C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C3(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(O)C(O)3)OC(C4(C=C(O)C(O)=C(O)C=4))=O) SULFFEOXIDO-RXN CPD-11281 SO3 C(SS)C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O [O-]S([O-])=O RXN-13948 CPD1F-453 CPD-14991 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(OC4(C(O)C(O)C(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))OC4CO))(=O)C=CC5(C=CC(O)=CC=5) RXN-11498 CPD0-1385 CHLORITE Cl(=O)(O)(=O)=O Cl([O-])=O TRANS-CINNAMATE-4-MONOOXYGENASE-RXN CPD-674 COUMARATE C(=O)([O-])C=CC1(=CC=CC=C1) C(=O)([O-])C=CC1(=CC=C(O)C=C1) RXN-17095 CPD-18481 CPD-18482 C(C1(OC(=O)C(O)C(O)C(O)1))S(=O)(=O)[O-] C(C(C(C(C(C([O-])=O)O)O)O)O)S([O-])(=O)=O RXN-9281 CPD-9896 CPD-9898 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C)C)C RXN66-341 CPD66-23 3-BETA-HYDROXYANDROST-5-EN-17-ONE CC(=O)C3(O)(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC24(CCC(O)CC(=CC[CH]1([CH]3(CCC(=O)C(CC[CH]12)(C)3)))4) RXN-12012 CPD-12972 CPD-12973 CC(C)CC([N+])C(=O)NC(=C)P(=O)([O-])O CC(C)CC(NC(=O)C[N+])C(NC(=C)P(=O)([O-])O)=O RXN-7687 CPD-6994 5734-TETRAHYDROXYFLAVONE C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) RXN-14675 CPD-15501 CPD-15500 CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C=C(C(=O)C=C23)4)))) CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) RXN-8723 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC CPD-8953 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C5(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C4(=CC(O)=C(O)C(O)=C4))5)OC(C6(C=C(O)C(O)=C(O)C=6))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C3(=CC(O)=C(O)C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)=C3))=O)C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))C(OC(=O)C5(=CC(O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) RXN-9606 CPD-10242 CPD-10243 CC1(C(O)C(C)C(C(C(C(C)C(O)C(C)C=C(C)C(=O)C3(C2(C(=O)C=C(NC(=O)C(=CC=C1)C)C(=O)C=2C(O)=C(C)C([O-])=3)))O)C)O) CC1(C(O)C(C)C(C(C(C(C)C(O)C(CO)C=C(C)C(=O)C3(C2(C(=O)C=C(NC(=O)C(=CC=C1)C)C(=O)C=2C(O)=C(C)C([O-])=3)))O)C)O) 1.1.1.291-RXN CPD-9438 CPD-9437 C(O)C(CCC([O-])=O)C([O-])=O C(=O)C(C([O-])=O)CCC([O-])=O RXN-14196 CARBAMATE CARBAMOYL-P C(=O)([O-])N C(=O)(N)OP(=O)([O-])[O-] RXN-1082 R-2-HYDROXYGLUTARATE ACET C(CCC(C([O-])=O)O)([O-])=O CC([O-])=O RXN-15892 CPD-8938 CPD-17129 [CH](=O)C(O)[CH]1(OCC(O)C(O)1) C1(O[CH](C(C1O)O)C(C(=O)[O-])O) 1.1.1.262-RXN 4-PHOSPHONOOXY-THREONINE 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE C(=O)([O-])C([N+])C(O)COP([O-])(=O)[O-] C(=O)([O-])C([N+])C(=O)COP(=O)([O-])[O-] RXN-4846 CPD-4744 CPD-4745 C=C(C2(CC1(C(C(C(CC1C=O)O)O)C)CC2))C C=C(C2(CC1(C(C(C(CC=1CC2)O)O)C)))C RXN-8452 CPD-8605 SYRINGETIN COC3(C=C(C2(OC1(C=C(C=C(C=1C(C=2[O-])=O)O)O)))C=C(C=3O)O) COC1(C=C(C=C(OC)C(O)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) RXN-15377 CPD-16606 CPD-16607 CC3(C(C(C(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)O3)NC(C)=O)O)[N+]) CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(OC1(C(C(C(C(O1)C)[N+])O)NC(C)=O))([O-])=O)([O-])=O)C)C)C)C)C)C)C RXN-4762 ONONIN CPD-4562 COC1(C=CC(=CC=1)C3(C(C2(C=CC(=CC=2OC=3)OC4(C(C(O)C(C(CO)O4)O)O)))=O)) COC1(C=CC(=CC=1)C4(C(=O)C3(C(=CC(OC2(C(O)C(C(O)C(O2)COC(CC([O-])=O)=O)O))=CC=3)OC=4))) RXN-16497 CPD-17729 CPD-17730 C([O-])(=O)C([N+])CCC1(=CC=C(C=C1)O) C([O-])(=O)C([N+])C(O)CC1(=CC=C(C=C1)O) 5.4.1.2-RXN CPD-686 CPD-687 CC3(C5(C(C([CH](C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)CC2(C(=C(CCC(=O)[O-])C(=N2)3)C)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)N=5)CC(=O)[O-])(C)CCC(=O)[O-])) CC3(=C5(C(C(C(C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)C=C2(C(C)(C)C(CCC(=O)[O-])C(=N2)3))(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)[N+]5)CC(=O)[O-])(C)CCC(=O)[O-])) GLUTARATE-SEMIALDEHYDE-DEHYDROGENASE-RXN CPD-280 GLUTARATE [CH](CCCC(=O)[O-])=O C(CC([O-])=O)CC(=O)[O-] RXN-15747 CPD-16968 CPD-16969 CC2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC4(C5(C(NC=4)=CC=CC=5))) CC2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC4(O)(C5(C(NC(O)4)=CC=CC=5))) RXN-8840 CPD-9150 CPD-9164 CC(C(=O)[O-])=CC=C(N)C([O-])=O CC(C=CC(C(=O)[O-])=O)C([O-])=O DHLAXANAU-RXN 12-DICHLOROETHANE 2-CHLOROETHANOL C(CCl)Cl C(Cl)CO RXN-17646 CPD-323 CPD-19069 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(CO)CCCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-3202 3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- C(CC1(O)(C(=O)NC2(=C1C=CC=C2)))(=O)NC(CC(=O)[O-])C([O-])=O C(C1(C(C(C(C(O1)OC2(C(=O)NC3(=C2C=CC=C3))(CC(=O)NC(CC(=O)[O-])C([O-])=O))O)O)O))O RXN-17160 CPD-18534 CPD-18550 C([O-])(=O)C1(C=NC2(=CC=CC=C(N=1)2)) C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(=O)C4(C=NC5(=CC=CC=C(N=4)5)))([O-])=O RXN-9563 CPD-10198 CPD-10205 CC1(C(=O)C([O-])=C(C)O1) C=C1(C(=O)C([O-])=C(C)O1) 1.3.1.56-RXN CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL BIPHENYL-23-DIOL C1(C=CC(=CC=1)C2(=CC=CC(O)C(O)2)) C1(C=CC(=CC=1)C2(=CC=CC(O)=C(O)2)) RXN-13510 CPD1F-132 CPD-14501 C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C([O-])=O)CCCC(C)2[CH]3CC4)))) C=C1(CC24(CC(O)1CCC(C3(C(CC2)C(C(O)=O)(C)CCC3)C)4)) RXN-8820 CPD-9132 CPD-9134 CC1(C=CC(=CC=1[N+](=O)[O-])[N+]([O-])=O) CC1(C([N+](=O)[O-])=CC(=C(C=1)O)O) RXN-3645 CPD-3141 BIOCHANIN-A C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) COC1(C=CC(=CC=1)C2(=COC3(C(C(=O)2)=C(C=C(C=3)[O-])O))) PROPANEDIOL-DEHYDRATASE-RXN PROPANE-1-2-DIOL CPD-665 CC(CO)O CC[CH]=O RXN-11895 CPD-83 CPD-12871 C(=CC1(=CC(=CC(=C1)O)O))C2(C=CC(=CC=2)O) COC1(C=C(C=C(C=1)C=CC2(C=CC(=CC=2)O))O) RXN-16814 CPD-18131 CPD-18132 [CH](=O)C=CC([CH]=O)=CC=C(O)C([O-])=O [CH](=O)C=CC1(=CC=C(C([O-])=O)OC(O)1) RXN-15791 CPD-17014 CPD-17015 C(O)C(=O)C(O)C(O)C(O)C(O)C(O)COP([O-])(=O)[O-] C(=O)C(O)C(O)C(O)C(O)C(O)C(O)COP([O-])(=O)[O-] LINA2-RXN GAMMA-PENTACHLOROCYCLOHEXANE CPD-15 C1(=C(C(C(Cl)C(Cl)C1Cl)Cl)Cl) C1(=C(C(C=C(Cl)C(Cl)1)Cl)Cl) RXN-13645 CPD-14651 CPD-14652 CC1(CCCC(C)(C)C=1C=CC(C([O-])=O)=COC2(C=C(C)C(=O)O2)) CC1(C(=O)OC(C=1)OC=C2(C(=O)O[CH]3([CH]2CC4(=C3C(C)(C)CCC4)))) RXN-10909 L-EPINEPHRINE CPD-11877 C[N+]CC(O)C1(C=CC(=C(C=1)O)O) C[N+]CC(O)C1(C=CC(O)=C(OC)C=1) PALMITOTRANS-RXN KDO2-LIPID-IVA KDO2-PALMITOLEOYL-LIPID-IVA CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC4(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C3))C4))OP([O-])([O-])=O)) CCCCCCC=CCCCCCCCC(OC(CCCCCCCCCCC)CC(=O)NC4(C(OCC1(OC(OP([O-])([O-])=O)C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)1))OC(COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC2(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C2))C3))C(C4OC(CC(O)CCCCCCCCCCC)=O)OP([O-])([O-])=O))=O RXN-13148 CPD-14128 CPD-14138 C([N+])C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C([N+])C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C(O)C(O)3))[N+])) RXN-8975 C3 C4 CC(C(=O)NC(C([O-])=O)C)NC(=O)C(CCCC[N+])NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC1(C(O)C(CO)OC(C(NC(=O)C)1)OP(OP(OCC2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)))([O-])=O)([O-])=O) CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC1(OC(CO)C(O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(NC(CCCC[N+])C(=O)NC(C)C(NC(C(=O)[O-])C)=O)=O)C([O-])=O)C(NC(C)=O)1))([O-])=O)C)C)C)C)C)C)C RXN-15492 CPD-8962 CPD-16747 COC1(=CC(=CC(OC)=C(OC)1)C2([CH]5(C(=O)OC[CH](C(O)C4(=C2C=C3(C(OCO3)=C(OC)4)))5))) COC1(=C(C(=CC(=C1)C2(C5(=CC6(=C(C(OC)=C(C(C3(C2C(OC3)=O))OC4(C(C(C(O)C(O4)CO)O)O))5)OCO6))))OC)OC) RXN-8920 GERANYL-PP CPD-9318 CC(=CCCC(=CCOP([O-])(OP(=O)([O-])[O-])=O)C)C CC(=CCCC(=CCC1(C(=CC=C(C=1)C(=O)[O-])O))C)C RXN-13282 CPD-10662 CPD-14261 C=CC(C)(C=CC(C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C C=CC(C)(C=CC(C)CCC=C(C)CCC(C(C)=C)C)CCC=C(C)CCC=C(C)C RXNQT-4329 CPDQT-416 CPDQT-281 CSCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) CSCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-8507 --ABIETADIENE CPD-8691 CC(C3(CC[CH]2(C1([CH](C(CCC1)(C)C)CC=C2C=3)C)))C CC(C3(CC[CH]2(C1([CH](C(CCC1)(CO)C)CC=C2C=3)C)))C RXN-12691 CPD-13704 CPD-13680 CC34(C=CC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) CC13(C(=O)CC[CH]1[CH]2(CCC4(C(C)(C2(O)CC3)C=CC(=O)C=4))) RXN-3122 CPD-1102 INDOLE-3-ACETYL-BETA-6-D-GLUCOSE C3(=C(CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C3(=C(CC(OCC1(OC(C(O)C(C(O)1)O)O))=O)C2(C(=CC=CC=2)N3)) RXN-13115 CPD-9025 CPD-14119 CN2(C(=O)NC1(=C(NC=N1)C(=O)2)) CN2(C(=O)NC1(=C(NC(=O)N1)C(=O)2)) RXN-14978 CPD-15449 CPD-15447 CC(=CCCC([CH]1([CH]2(C(C)(CC1)C3(C)(CC[CH]4(C(C(O)CCC(C)([CH](CC(O)2)3)4)(C)C)))))(C)O)C CC(=CCCC([CH]1([CH]2(C(C)(CC1)C3(C)(CC(O)[CH]4(C(C(O)CCC(C)([CH](CC(O)2)3)4)(C)C)))))(C)O)C RXN-15821 CPD-17079 CPD-17080 COC1(=CC(=CC=C(O)1)C2(OC3(=C(C(C([O-])=O)2)C=C(C=CC([O-])=O)C=C(OC)3))) COC1(=CC(=CC=C(O)1)C=CC2(=C(O)C(OC)=CC(C=CC([O-])=O)=C2)) RXN-9794 CPD-7237 CPD-10503 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)CC4(C(C)3CCC(=O)C=4)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(=O)C4)))) RXN-15929 CPD-17161 CPD-17162 C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C(=O)C(O)C(O)1))2)=O) C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C([N+])C(O)C(O)1))2)=O) RXNQT-4312 CPDQT-256 CPDQT-350 CSCCCCCCCC([N+])C(=O)[O-] CSCCCCCCCC=NO RXN-13235 CPD-14214 CPD-14209 CC3(O)(COC(OC2(C(O)C(OC1(OC(CO)C(O)C(O)C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) CC(O)C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(OC1(OCC(O)(C)C([N+]C)C(O)1))C(O)2))O3) RXN-17438 CPD-18848 CPD-18851 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) METHYLISOCITRATE-LYASE-RXN CPD-618 SUC CC(C(CC([O-])=O)C([O-])=O)(C([O-])=O)O C(C([O-])=O)CC([O-])=O RXN-17765 ERYTHRULOSE CPD-19134 C(O)C(O)C(=O)CO C(O)C(=O)C(O)COP([O-])(=O)[O-] H2-METHYLENE-THMPT-DEHYDRO-RXN METHENYLTETRAHYDROMETHANOPTERIN METHYLENETETRAHYDROMETHANOPTERIN CC4([CH]3(C(C)[N+](C2(C=CC(CC(O)C(O)C(O)COC1(C(O)C(C(COP([O-])(=O)OC(C(=O)[O-])CCC(=O)[O-])O1)O))=CC=2))=CN3C5(C(=O)NC(N)=NC(N4)=5))) CC4([CH]3(C(C)N(C2(C=CC(CC(O)C(O)C(O)COC1(C(O)C(C(COP([O-])(=O)OC(C(=O)[O-])CCC(=O)[O-])O1)O))=CC=2))CN3C5(C(=O)NC(N)=NC(N4)=5))) RXN-15914 BACIMETHRIN CPD0-2021 C1(N=C(N=C(N)C=1CO)OC) COC1(=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(N)=N1) RXN-7700 CPD-7035 PHENYLACETALDEHYDE C1(C=CC(CCO)=CC=1) [CH](=O)CC1(=CC=CC=C1) THIKIN-RXN THIAMINE THIAMINE-P CC1([N+](=CSC(CCO)=1)CC2(C=NC(C)=NC(N)=2)) CC1([N+](=CSC(CCOP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) RXN-13930 3457-TETRAHYDROXY-3-METHOXYFLAVONE CPD-14946 COC3(C(=O)C1(C(=CC([O-])=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)) COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C(OC)=2)=C(O)C=C(O)C=3))) RXN0-5116 L-RIBULOSE L-RIBULOSE-5-P C(O)C(O)C(O)C(=O)CO C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CO RXN-16104 CPD-15273 CPD-17356 C=CC(C)(C)C2(=C(C1(=CC=CC=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) C=CC(C)(C)C2(=C(C1(=CC=C(O)C=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) RXN-16601 CPD-17894 CPD-17858 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])OC1(OC(CO)C(O)C(O)C(O)1))C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])[O-])C H2NEOPTERINP3PYROPHOSPHOHYDRO-RXN DIHYDRONEOPTERIN-P3 DIHYDRONEOPTERIN-P C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])=2)) C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP(=O)([O-])[O-])=2)) RXN-16807 CPD-18120 CPD-18126 C(=O)C=CC1(=CC=C(O)C(O)=C1) [CH](=O)C=CC(=C[CH]=O)C=C(O)C([O-])=O RXN-12357 CPD-10812 CPD-13344 C1(NC3(N=C(N)NC(=O)C(N=C1C(O)C2(OP([O-])(=O)OC2))=3)) C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(OP(=O)([O-])[O-])CO)=2)) RXN-11417 CPDQT-405 CPD-12398 CSCCCCCCC=NO CSCCCCCCC#N=O RXN-15529 CPD-15630 CPD-15632 COC2(=C(O)C(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) COC1(=CC=C(C=C1)C3(=CC(=O)C2(=C(C=C(OC)C(O)=C(O)2)O3))) SAICARSYN-RXN PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C=NC(C([O-])=O)=C(N)1))O2) C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C(N)=C(C(=O)NC(C([O-])=O)CC([O-])=O)N=C1))O2) RXN-11084 CPD-12036 CPD-12032 C4(C=C3(C(=O)[CH](C2(OC1(C=CC(=O)C=C1)2))OC3=CC(O)=4)) C1(C=C(O)C=CC=1C(OO)[CH]2(OC3(C(C(=O)2)=CC=C(O)C=3))) RXN-11611 CPD-12578 CPD-12579 C([N+])COC(=O)CC(O)(C([O-])=O)CC(=O)NCCC(C(=O)[O-])[N+] C(OC(=O)CC(O)(C([O-])=O)CC(=O)NCCC(C([O-])=O)N1(C(=O)CCC(C(=O)[O-])(O)1))C[N+] 2.4.1.114-RXN 2-COUMARATE CPD-459 C(C=CC1(=C(C=CC=C1)O))([O-])=O C(C2(OC(OC1(C=CC=CC=1C=CC([O-])=O))C(C(C2O)O)O))O RXN-7666 CHLOROPHYLL-A CPD-7006 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C5(=[N+]([Mg--]36([N+]1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-16667 CPD-17972 CPD-17966 CCC(O)CCCCCC([N+])C([O-])=O CCC(=O)CCCCCC([N+])C([O-])=O RXN-8526 CPD-8716 CPD-8717 CC(C3(CCC2(C1(C(C(CCC1)(C=O)C)CCC=2C=3)C)))C CC(C3(CCC2(C1(C(C(CCC1)(C(=O)[O-])C)CCC=2C=3)C)))C 6.3.1.9-RXN GLUTATHIONYLSPERMIDINE TRYPANOTHIONE C([N+])CC[N+]CCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC([N+])C([O-])=O C([N+]CCCNC(=O)CNC(=O)C(CS)NC(=O)CCC([N+])C([O-])=O)CCCNC(=O)CNC(=O)C(CS)NC(=O)CCC([N+])C([O-])=O RXN-683 CPD-1022 CPD-1023 C(CCNO)[N+] CC(N(O)CCC[N+])=O RXN-8753 PURINE CPD-9017 C1(=NC=NC2(NC=NC1=2)) C2(N=CC1(=C(N=C(O)N1)N=2)) STRICTOSIDINE-BETA-GLUCOSIDASE-RXN STRICTOSIDINE STRICTOSIDINE-AGLYCONE C=C[CH]4([CH](C[CH]3(C2(NC1(=CC=CC=C1C=2CC[N+]3))))C(C(=O)OC)=COC4OC5(OC(C(C(C5O)O)O)CO)) C=C[CH]4([CH](C[CH]3(C2(NC1(C=CC=CC=1C=2CC[N+]3))))C(C(=O)OC)=COC4O) RXN66-317 CPD-4580 CPD-4702 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C([CH]=O)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C([O-])=O)C(O)CCC(C)1C=2CCC(C)34)))) RXN-17692 CPD-19105 CPD-19108 C(C1(C=CCC2([CH]1NC3(C=CC=CC(N=2)=3))))(=O)[O-] C(C1(C=CCC2(=C1NC3(C=CC=CC(N2)=3))))(=O)[O-] RXN-3583 CPD-3421 CPD-3422 C(O)C4(C(O)C(O)C(O)C(OC3(=CC2(OC=C(C1(C=CC(O)=CC=1))C(=O)C=2C(O)=C3)))O4) C3(OC4(=CC(OC1(C(O)C(C(O)C(COC(CC([O-])=O)=O)O1)O))=CC(O)=C(C(=O)C(C2(=CC=C(C=C2)O))=3)4)) RXN-9756 CPD-397 CPD-10471 C[S+](CCC([N+])C(=O)[O-])C C[S+](C)CCC[N+] RXN-17038 CPD-18411 CPD-18412 CC2(CCC1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(COC(=O)C)(C4(C(O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-17571 ISO-PROPANOL ACETONE CC(O)C CC(=O)C RXN-16783 CPD1F-766 CPD-18098 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C1(C=C(O)C(O)=CC=1C=CC(=O)OCC5(OC(OC3(C(=[O+]C2(C(=C([O-])C=C([O-])C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(O)C(O)C(O)5)) RXN-13823 CPD-14843 CPD-14844 C1(C(O)=C(O)C(O)=CC=1C3(OC4(C=C(O)C=C(O)C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=4))) C1(C(O)=C(O)C(O)=CC=1C4(OC5(C=C(O)C=C(O)C(C(=O)C(OC2(C(C(C(O)C(O2)COC3(C(C(C(O)C(O3)CO)O)O))O)O))=4)=5))) RXN-13894 CPD-14903 CPD-14902 CCC(C(C)=C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) CCC(C(C)=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXNQT-4176 CPDQT-35 CPDQT-40 CSCCCCCCCC(O)(CC(=O)[O-])C(=O)[O-] CSCCCCCCCC(C(O)C(=O)[O-])C(=O)[O-] RXN-1 CPD-569 CPD-30 CC(=O)NCCCC[N+] CC(NCCC[CH]=O)=O 1.8.98.1-RXN CPD-7323 DIHYDROMETHANOPHENAZINE CC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(CCOC2(=CC1(N=C3(C(=NC=1C=C2)C=CC=C3))))C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCOC3(=CC2(NC1(=CC=CC=C1NC=2C=C3))) RXN-13468 CPD-12356 CPD-14459 CC(CO)=C[CH]1(C(CC3(C2(C1=CC=CC=2NC=3)))[N+]C) CC(C=O)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))[N+]C) RXN-12919 OLEANDOMYCIN CPD-13949 CC4(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(OC3(OC(C)CC(C(O)3)[N+](C)C))4) CC5(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(OC4(OC(C)CC(C(OC3(OC(CO)C(O)C(O)C(O)3))4)[N+](C)C))5) RXN-9827 CPD-4187 CPD-10570 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3(C2=CC=C4(C(C)3CCC(O)C4)))) CC(C)CCCC(C)[CH]1(C2(C)([CH](CC1)C(=CCC2)C=CC3(CC(O)CCC(C)=3))) RXN-15108 CPD-13833 CPD-15998 CC1(C=CC(C(C)CC(C)C(C(C(=O)O[CH](C(C)O)1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CC1(C(C=CC(O)(C)[CH](C(O)C)OC(=O)C(C)C(C(C)C1)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) RXN-16456 CPD-15874 CPD-15873 C(C5(O[CH]7(NC8(N=C(N)NC(=O)C(N[CH](C6(S[Mo]1(=O)(SC2(=C(S1)[CH]3(NC4(C(=O)NC(N)=NC(N[CH](OC(COP([O-])(=O)[O-])2)3)=4))))SC5=6))7)=8))))OP([O-])(=O)[O-] C(C8(O[CH]%10(NC%11(N=C(N)NC(=O)C(N[CH](C9(S[Mo]1(=O)(SC5(=C(S1)[CH]6(NC7(C(=O)NC(N)=NC(N[CH](OC(COP([O-])(=O)OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=NC4(C(=O)NC(N)=NC3=4))))5)6)=7))))SC8=9))%10)=%11))))OP([O-])(=O)OP(OCC%12(C(O)C(O)C(O%12)N%13(C=NC%14(=C%13N=C(N)NC(=O)%14))))([O-])=O RXN-9638 CPD-10271 CPD-10272 CCC(C)C(NO)C([O-])=O CCC(C)C(N(O)O)C([O-])=O RXN-12142 CPD-13090 CPD-13092 CCC=CCC1(OC1CC=CCCCCCCCC(=O)[O-]) CCC=CCC(O)C(O)CC=CCCCCCCCC(=O)[O-] RXN0-7001 DIACETYLCHITOBIOSE-6-PHOSPHATE CPD0-2501 CC(=O)NC1(C(O)OC(CO)C(C(O)1)OC2(OC(C(O)C(O)C(NC(=O)C)2)COP([O-])(=O)[O-])) CC(=O)NC1(C(O)C(C(COP([O-])(=O)[O-])OC1OC2(C(O)C(C(O)OC(CO)2)[N+]))O) RXN-15671 CPD-16907 CPD-16906 CC1(CC[CH]2(C(CCC(O)CC(O)CC([O-])=O)C(C)C=C[CH](C1)2)) CC1(CC[CH]2(C(CCC(O)CC(O)CC([O-])=O)C(C)C(O)C=C(C1)2)) RXN-10013 CPD-10770 CPD-10771 CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(O)C(O)C(COP([O-])(=O)[O-])O3))O)O)O)C=C4) CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(O)C(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])O3))O)O)O)C=C4) RXN-7586 CPD-6962 MALEAMATE C1(C=C(O)N=C(O)C=1C(=O)[O-]) C(=CC(=O)[O-])C(N)=O RXN-12944 CPD-16523 2-METHYL-6-SOLANYL-14-BENZOQUINONE CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=C(O)C=1))C)C)C)C)C)C)C)C)C CC(=CCCC(C)=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCC1(=C(O)C(C)=CC(O)=C1))C)C)C)C RXN-9738 CPD-7672 CPD-7673 CSCCC([O-])=O C(CC([O-])=O)S RXN-4881 ENT-COPALYL-DIPHOSPHATE CPD-4751 CC(=CCOP([O-])(=O)OP([O-])([O-])=O)CC[CH]1(C2(CCCC(C)(C)[CH](CCC(=C)1)2)C) C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)CCC3))) RXN-11710 GLYCEROL CPD-536 C(C(O)CO)O C(C(CO)OP([O-])([O-])=O)O RXNQT-4346 CPDQT-28 CPDQT-404 CSCCCCCC(=O)C([O-])=O CSCCCCCC(C([O-])=O)[N+] INOSINE-NUCLEOSIDASE-RXN INOSINE HYPOXANTHINE C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) C1(NC2(=C(N=1)N=CNC(=O)2)) R224-RXN CPD-337 CPD-338 C(CCCCCC(C(=O)[O-])=O)([O-])=O C(=O)([O-])CCCCC[CH]=O RXN-11433 CPD-12399 CPD-12400 CSCCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO CSCCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO CDP-GLUCOSE-46-DEHYDRATASE-RXN CDP-D-GLUCOSE CPD-658 C(C3(OC(OP(OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)([O-])=O)C(C(C3O)O)O))O CC1(OC(C(C(C1=O)O)O)OP(OP(OCC2(OC(C(C2O)O)N3(C(N=C(C=C3)N)=O)))(=O)[O-])(=O)[O-]) RXN-12436 CPD-13446 CPD-13457 C(O)C1(OC(O)C(O)C(C(OS(=O)([O-])=O)1)OC2(O[CH]3(CO[CH](C(O)2)C3OC4(OC(CO)C(OS(=O)([O-])=O)C(C(O)4)OC5(O[CH]6(CO[CH](C(O)5)C6O)))))) C(O)C4(OC(OC3([CH]2(OC[CH](OC(OC1(C(O)C(O)OC(CO)C(OS(=O)([O-])=O)1))C(O)2)3)))C(O)C(C(O)4)OC5(O[CH]6(CO[CH](C(O)5)C6O))) LINC-RXN 25-DDOL 25-DICHLOROHYDROQUINONE C1(=C(Cl)C(C=C(Cl)C(O)1)O) C1(=C(C(O)=CC(Cl)=C1O)Cl) RXN-17440 CPD-18845 CPD-18853 CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C=2)N34))C=C5N6C7=8)))=9))))) CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C=2)N34))C=C5N6C7=8)))=9))))) RXN-9584 CPD-10227 CPD-10228 C(=[N+])C(O)C(O)COP([O-])(=O)[O-] C(OP([O-])(=O)[O-])C(O)C(O)C([N+])CC(=O)C(=O)[O-] NICOTINATE-DEHYDROGENASE-RXN NIACINE 6-HYDROXY-NICOTINATE C1(=CC=C(C([O-])=O)C=N1) C1(=C(C=CC(=N1)O)C(=O)[O-]) RXN-8353 CPD-4141 CPD-8134 CC(C)=C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-13954 CPD-14976 CPD-14995 C(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(O)C(O)4))(=O)C=CC5(C=CC(O)=CC=5) C(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(O)C(OC(=O)C=CC4(C=CC(O)=CC=4))5))(=O)C=CC6(C=CC(O)=CC=6) 2.8.3.9-RXN 3-KETOBUTYRATE BUTYRIC_ACID CC(=O)CC([O-])=O CCCC(=O)[O-] ACETCAPR-RXN CPD-567 2-KETO-6-ACETAMIDOCAPROATE CC(NCCCCC([N+])C(=O)[O-])=O CC(NCCCCC(=O)C([O-])=O)=O RXNQT-4360 CPDQT-432 CPDQT-433 COC2(=C1(C(NC=C(CC(=NOS(=O)([O-])=O)[S-])1)=CC=C2)) COC2(C1(=C(NC=C(CN=C=S)1)C=CC=2)) RXN-11723 CPD-12682 CPD-12683 C([O-])(=O)C(=O)CC1(CCC=CC=1) C([O-])(=O)C(=O)C[CH]1(CCCC=C1) BETA-ALANOPINE-DEHYDROGENASE-RXN CPD-311 B-ALANINE CC(C(=O)[O-])[N+]CCC(=O)[O-] C(C[N+])C([O-])=O RXN-17383 CPD-18794 CPD-18786 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O)C(O)C=1) C(O)C1(C(O)C(O)C(O)C(OP([O-])([O-])=O)C=1) 3SC23OSPON-RXN CPD-17586 CPD-13339 C(S([O-])(=O)=O)(=O)C=CC=C(O)C(=O)[O-] C([O-])(=O)C=CC=C(O)C(=O)[O-] RXN-9741 CPD-9138 CPD-10451 CC1(C([N+](=O)[O-])=CC([N+](=O)[O-])=CC([N+]([O-])=O)=1) CC1(C(N=O)=CC([N+](=O)[O-])=CC([N+]([O-])=O)=1) RXN-3602 CPD-3441 CPD-3402 COC1(=CC(=C(C=C1)C2(C(C3(=CC=C(C=C(OC2)3)O))O))O) COC1(=CC=C2(C(=C1)O[CH]3(C4(C=CC(O)=CC(OC[CH]23)=4)))) RXNQT-4356 CPDQT-428 CPDQT-425 C2(C=CC1(=C(C(CO)=CN1)C=2)) C(C1(=CNC2(=C1C=CC=C2)))SCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-] 3.2.1.120-RXN CPD-13375 CPD0-1202 C1(C(C(C(C(O1)OCC2(OC(C(O)C(O)C(O)2)OC4(C(O)C(O)C(OC(COC3(C(C(C(CO3)O)O)O))4)OC6(C(O)C(O)C(OC(COC5(C(C(C(CO5)O)O)O))6)OC7(C(O)C(O)C(O)OC(CO)7)))))O)O)O) C2(C(C(C(C(OCC1(OC(O)C(O)C(O)C(O)1))O2)O)O)O) RXN-12786 CPD-13798 CPD-13803 CCC(C([CH]=O)C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CCC(CCC([CH]2(C3(CC[CH]4(C1(CCC(C=C1CC[CH]([CH](CC2)3)4)=O)C))(C)))C)C(C)C([O-])=O RXN-16303 CPD-17560 CPD-8179 COC1(=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1) C1(=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-]) RXN-10605 LIOTHYRONINE CPD-11395 C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C(C(CC1(=CC=C(C(=C1)I)OC2(=CC=C(C(I)=C2)O)))[N+])([O-])=O RXN-12871 CPD-13913 CPD-13912 C(O)C1(OC(=O)C(O)(C(=O)[O-])C(O)1) C(C(C(O)C(C([O-])=O)(C([O-])=O)O)O)O PHENYLPYRUVATE-DECARBOXYLASE-RXN PHENYL-PYRUVATE PHENYLACETALDEHYDE C([O-])(=O)C(=O)CC1(=CC=CC=C1) [CH](=O)CC1(=CC=CC=C1) 1.3.1.29-RXN CIS-12-DIHYDRONAPHTHALENE-12-DIOL NAPHTHALENE-12-DIOL C2(C=CC1(=C(C=CC(O)C(O)1)C=2)) C1(C=CC2(=C(C=1)C=CC(O)=C2O)) RXN-10995 CADAVERINE CPD-11953 C([N+])CCCC[N+] C([N+])CCCCNO RXN-12048 CPD-13017 CPD-13016 C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) C([N+])CC1(=CC=C(C=C1)OC2(C=C(I)C(O)=CC=2)) RXN-13915 CPD-14935 CPD-14936 COC1(=CC(=CC(O)=C(OC)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC1(C=C(C=C(OC)C(OC)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C(O)=2)=3))) RXN-11520 1-7-DIMETHYLXANTHINE CPD-12483 CN2(C=NC1(=C(C(N(C(N1)=O)C)=O)2)) CN1(C(=O)NC2(=C1C(=O)N(C)C(=O)N2)) RXN-13531 CPD-14524 CPD-14519 CC(CCC(O)C(O)C(C=O)O)C1(CCC2(C)(C1CCC3(C)(C2CCC4(C(C)3CCC5(C(C)4CCCC(C)(C)5))))) CC(CCC(O)C(O)C(O)CO)C1(CCC2(C)(C1CCC3(C)(C2CCC4(C(C)3CCC5(C(C)4CCCC(C)(C)5))))) RXN-7301 MI-PENTAKISPHOSPHATE CPD-6781 C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-8861 TAXA-42011-DIEN-5A13A-DIOL CPD-8718 CC1(C(CC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)O)))O) CC5(C(OC(=O)C(O)C(NC(=O)C1(C=CC=CC=1))C2(=CC=CC=C2))CC4(O)(C(OC(=O)C3(C=CC=CC=3))[CH]6(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)4)=5)C(O)CC7(OCC(OC(=O)C)67)))) RXN-8834 CPD-9155 CPD-9156 C1(=CC(=CC=C1Cl)N=O) C1(=CC(=CC=C1Cl)NO) RXN-12867 CPD-678 CPD-13909 [SeH2] C(S[Se])C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O RXN1F-161 CPD1F-138 CPD1F-95 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-11061 L-SELENOCYSTEINE CPD-12024 C([Se])C([N+])C([O-])=O C[Se]CC([N+])C([O-])=O RXN-17041 CPD-18414 CPD-18415 CC2(C(O)CC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC(C)CC(=O)OC2(CC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=C(C)2)C3(OC3)4)(C))) 4-CARBOXYMUCONOLACTONE-DECARBOXYLASE-RXN CPD-7737 3-OXOADIPATE-ENOL-LACTONE C(CC1(OC(C=C1)=O)C([O-])=O)([O-])=O C1(CC(=O)OC=1CC([O-])=O) RXN-8206 CPD-7117 CPD-7862 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(OC(CC(=O)[O-])=O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC(O)=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) RXN-15402 CPD-16638 CPD-16637 CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(OC)C(C(C(C)O5)OC)OC)) CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)OC)=O)))OC5(C(OC)C(C(C(C)O5)OC)OC)) 2.1.1.69-RXN BERGAPTOL 5-METHOXYFURANOCOUMARIN C2(=CC(=O)OC3(=CC1(OC=CC=1C(=C23)O))) COC2(C1(=C(OC=C1)C=C3(OC(=O)C=CC=23))) RXN-15599 CPD-12805 CPD-16827 CC(C)C1(CCC3(C)(C=1CCC(C)[CH]2(CCC(C)=C2C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(CO)=C2C3))) 3-DEHYDROQUINATE-SYNTHASE-RXN 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P DEHYDROQUINATE C(=O)([O-])C(=O)CC(O)C(O)C(O)COP([O-])(=O)[O-] C1(C(O)C(O)C(=O)CC(O)(C([O-])=O)1) RXN-12728 L-SELENOCYSTEINE CPD-13717 C([Se])C([N+])C([O-])=O C([Se]CC(C([O-])=O)[N+])CC([N+])C(=O)[O-] RXN-8037 CPD-7418 COUMARIN C(C=CC1(=C(C=CC=C1)O))(=O)[O-] C1(OC2(=CC=CC=C(C=C1)2))=O RXN-9871 CPD-3486 CPD-10618 C1(C=C(Cl)C=C(C=1)C(=O)[O-]) C([O-])(=O)C1(O)(C=CC=C(Cl)C(O)1) SUCCDIAMINOPIMDESUCC-RXN N-SUCCINYLLL-2-6-DIAMINOPIMELATE LL-DIAMINOPIMELATE C(CC([N+])C(=O)[O-])CC(NC(CCC([O-])=O)=O)C([O-])=O C(C(CCCC(C([O-])=O)[N+])[N+])([O-])=O PYRIDOXINE-4-DEHYDROGENASE-RXN PYRIDOXINE PYRIDOXAL CC1(=NC=C(C(=C1O)CO)CO) CC1(N=CC(=C(C=1O)C=O)CO) RXN-14419 CPD-15265 CPD-15273 C1(=CC=C2(C(=C1)C(=CN2)C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O))) C=CC(C)(C)C2(=C(C1(=CC=CC=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) RXN-8228 CPD-7117 CPD-7139 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(C=C(O)C(O)=C(O)C=3))=[O+]C=4C=C([O-])C=5))) RXN-9192 GERANIOL CPD-9758 CC(C)=CCCC(=CCO)C CC(=CCCC(=CCOC(C)=O)C)C RXN-16436 CPD-7847 CPD-17665 CC(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(C(CC2(C)C)O)=O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(C(CC2(C)C)O)=O)C) RXN-16755 CPD-18074 CPD-18070 CCC2(C(C)C3(OC(C=CC(C(C)CC(CCO)C(OC1(OC(C)CC([N+](C)C)C(O)1))C(C)C(O)CC(O2)=O)=O)(C)3)) CCC2(C(C)C3(OC(C=CC(C(C)CC(CC=O)C(OC1(OC(C)CC([N+](C)C)C(O)1))C(C)C(O)CC(O2)=O)=O)(C)3)) RXN-8139 CPD-7141 CPD-7142 C(OC(=O)C=CC1(=CC=C(O)C(O)=C1))C2(C(O)C(O)C(O)C(O2)OC4(=CC6(=C([O+]=C(C3(=CC=C(O)C=C3))4)C=C(C=C(OC5(C(C(C(C(O5)COC(=O)CC(=O)[O-])O)O)O))6)[O-]))) C(OC(=O)C=CC1(=CC=C(O)C(O)=C1))C2(C(O)C(O)C(O)C(O2)OC4(=CC6(=C([O+]=C(C3(=CC=C(O)C=C3))4)C=C(C=C(OC5(C(C(C(C(O5)COC(=O)CC(=O)[O-])OC(CC([O-])=O)=O)O)O))6)[O-]))) RXN-4226 CPD-3943 CPD-3945 CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) 1.14.12.1-RXN ANTHRANILATE CATECHOL C(C1(C(=CC=CC=1)N))(=O)[O-] C1(C=CC(=C(C=1)O)O) RXN-9052 CPD-9539 CPD-9530 COC1(C=CC(=CC=1O)C3(=COC2(=C(C=CC(O)=C2)C3=O))) COC1(C=CC(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O))) RXN1G-0 CPD1G-159 CPD1G-130 CC1(C(N2(N(C=1C)C(=C(C2=O)C)CBr))=O) CC3(=C(C)N4(C(CSCC(NC(C)=O)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO))=C(C)C(=O)N(C(=O)3)4)) PROTOHEMEFERROCHELAT-RXN PROTOHEME PROTOPORPHYRIN_IX C=CC1(C(C)=C7(C=C8(C(C)=C(CCC(=O)[O-])C6(=[N+]([Fe--]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8)))) C=CC1(C(C)=C2(C=C5(C(C)=C(CCC([O-])=O)C(C=C4(C(CCC([O-])=O)=C(C)C(=CC3(C(C=C)=C(C)C(=CC=1N2)N=3))N4))=N5))) R421-RXN CPD-743 CPD-744 C1(C2(CC3(CC1CC(C2)C3=O))) C1(C3(C(=O)C2(CC(CC1C2)(C3)O))) RXN-15537 CPD-16550 CPD-15281 C2(C(C=CC(=O)OC1(C(O)C(C(C(O1)CO)O)O))=CC(=C(O)C=2)O) COC2(C=C(C=CC(=O)OC1(C(O)C(C(C(O1)CO)O)O))C=CC(O)=2) RXN-16078 CPD-17317 CPD-17321 CC2(=C1(C(C(=O)OC1)=C(O)C(C)=C(O)2)) CC(C)=CCCC(=CCCC(C)=CCC2(C)(C1(=C(C(=O)OC1)C(O)=C(C)C(=O)2)))C RXN-13236 CPD-14214 CPD-14215 CC3(O)(COC(OC2(C(O)C(OC1(OC(CO)C(O)C(O)C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+])C(O)C(O)C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) RXN-16409 CPD-7854 CPD-17652 CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(=CCC2(C)C)O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) PHOSGLYPHOS-RXN G3P DPG C(OP(=O)([O-])[O-])C(O)C(=O)[O-] C(C(O)C(OP(=O)([O-])[O-])=O)OP(=O)([O-])[O-] RXN-664 CPD-1004 CPD-1005 CC(C1(C=CC(C([O-])=O)=CC=1))C CC(C1(C(O)C(O)C(=CC=1)C([O-])=O))C RXN-15297 CPD-16501 CPD-16502 C(S([O-])(=O)=O)C1(OC(O)(CO)C(O)C(O)1) C(S(=O)(=O)[O-])C1(OC(O)(COP([O-])(=O)[O-])C(O)C(O)1) RXN-14016 CPD1F-130 CPD-15032 CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(CC=1C)O)(C)C))C)C)C=CC=C(C=CC2(=C(CC(CC2(C)C)O)C))C RXN-11661 CPD-12620 CPD-12632 CC=CC=CCC=CCCCCCCCC1(C(O)=C(O)C=CC=1) CC=CC=CC=CCCCCCCCCC1(=C(O)C(O)=CC(=C1)C(C=CC=CC=CC)CCCCCCCC2(C(O)=C(O)C=CC=2)) RXN-5422 INDOLE_ACETALDEHYDE 3-INDOLYLGLYCOLALDEHYDE C(CC1(C2(=C(NC=1)C=CC=C2)))=O C2(=C(C1(C=CC=CC=1N2))C(O)C=O) 1.14.13.87-RXN CPD-3061 LICODIONE C1(C=C(C=CC=1C3(OC2(=CC(=CC=C2C(C3)=O)O)))O) C1(C=C(O)C=CC=1C([O-])=CC(=O)C2(=CC=C(O)C=C(O)2)) RXN-12250 CPD-13174 CPD-13173 C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(=CC=CC=2)COC(C3(O)(C(=O)CCC=C3))=O)) RXN0-7024 CPD-1091 CPD-389 C(O)(C([O-])=O)NC(N)=O C([O-])(=O)C(=O)NC(=O)N RXN-9717 ISOVITEXIN CPD-10345 C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) CC5(OC(OC1(C(O)C(O)C(CO)OC1C3(=C([O-])C=C2(OC(=CC(C2=C(O)3)=O)C4(C=CC(O)=CC=4)))))C(O)C(O)C(O)5) RXN-8308 CPD-8076 CPD-8078 CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O RXN-15082 CPD-15961 CPD-15962 CC(=O)N(O)CCCP([O-])(=O)O CC(=O)N(O)CC(O)CP([O-])(=O)O RXN-11861 CPD-183 CPD-184 C([O-])(=O)C1(C=C(C(=C(C=1)O)O)O) C1(OC(=CC(=C1)C([O-])=O)C([O-])=O)(=O) HYDROXYBENZOYLFORMATE-DECARBOXYLASE-RXN CPD-142 4-HYDROXYBENZALDEHYDE C(C(C1(C=CC(O)=CC=1))=O)(=O)[O-] [CH](C1(C=CC(O)=CC=1))=O RXN-11211 DIHYDRO-THYMINE 3-UREIDO-ISOBUTYRATE CC1(C(NC(=O)NC1)=O) CC(CNC(N)=O)C(=O)[O-] RXN-9940 N1-ACETYLSPERMINE SPERMIDINE CC(=O)NCCC[N+]CCCC[N+]CCC[N+] C([N+])CC[N+]CCCC[N+] RXN-11969 CPD-7978 CPD-9762 CC(=CCCC(=CCO)C)C CC(C)=CCCC(C)=CC=O RXN-16125 CPD-17378 CPD-17379 C4(NC1(C=CC=CC=1C(CC3(NC(=O)C(CC2(=CNC=N2))NC(=O)3))=4)) C4(NC1(C=CC=CC=1C(CC3(NC(=O)C(=CC2(=CNC=N2))NC(=O)3))=4)) UROPORIIIMETHYLTRANSA-RXN UROPORPHYRINOGEN-III CPD-9038 C(=O)([O-])CCC3(C(=C2(CC5(NC(CC4(NC(CC1(NC(=C(C=1CC(=O)[O-])CCC(=O)[O-])CC(N2)=3))=C(CC(=O)[O-])C=4CCC(=O)[O-]))=C(CC([O-])=O)C(CCC(=O)[O-])=5)))CC(=O)[O-]) CC3(C4(=CC5(=C(C(CCC([O-])=O)=C(CC1(=C(CCC([O-])=O)C(CC(=O)[O-])=C(N1)CC2(NC(=C(CC([O-])=O)C=2CCC([O-])=O)CC(C3CCC(=O)[O-])=N4)))N5)CC([O-])=O)))(CC([O-])=O) RXN-7781 CPD-3141 CPD-6721 C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) CC(C)=CCC3(=C(C=C(C1(=C(OC=C(C1=O)C2(=CC=C(O)C=C2))3))O)[O-]) RXN-11147 UDP-D-GALACTURONATE CPD-501 C(OP(=O)([O-])OP(=O)([O-])OC1(OC(C(=O)[O-])C(O)C(O)C(O)1))C2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)) C([O-])(=O)C1(OC(C(C(C1O)O)O)OP([O-])([O-])=O) TRANS-CINNAMATE-2-MONOOXYGENASE-RXN CPD-674 2-COUMARATE C(=O)([O-])C=CC1(=CC=CC=C1) C(C=CC1(=C(C=CC=C1)O))([O-])=O RXN-17465 CPD-18880 CPD-18871 CCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-16680 CPD-18080 CPD-17973 C2(N(O)C1(C=CC=CC=1C(CC([N+])C(=O)[O-])=2)) CON2(C1(C=CC=CC=1C(CC([N+])C(=O)[O-])=C2)) RXN-10893 CPD-13530 CPD-185 COC(C=C(C=C(C(=O)[O-])O)C([O-])=O)=O C(C=C(C=C(C([O-])=O)O)C([O-])=O)([O-])=O RXN-10824 CPD-9466 CPD-11729 C(CP([O-])(O)=O)O C(O)P([O-])(O)=O CYCLOHEXANOL-DEHYDROGENASE-RXN CYCLOHEXANOL CYCLOHEXANONE C1(CCC(CC1)O) C1(CCC(CC1)=O) RXN66-343 17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O TESTOSTERONE CC34([CH]2([CH]([CH]1(C(C)(C(O)CC1)CC2))CC[CH]3CC(=O)CC4)) CC34([CH]2([CH]([CH]1(C(C)(C(O)CC1)CC2))CCC3=CC(=O)CC4)) RXN-12010 CPD-12971 CPD-12970 C(C([N+])P(=O)([O-])[O-])OP([O-])(=O)[O-] C(C(=O)P(=O)([O-])[O-])OP([O-])(=O)[O-] DIHYDROXYMETVALDEHYDRAT-RXN 1-KETO-2-METHYLVALERATE 2-KETO-3-METHYL-VALERATE CCC(O)(C)C(C([O-])=O)O CCC(C)C(=O)C([O-])=O RXN-777 CPD-720 CPD-723 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)C(O)CC(C)1[CH]2CCC(C)34)))) RXN-14677 CPD-15499 CPD-15498 CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(O)C[CH](C(=O)C=C23)4)))) CC(CCCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(O)C[CH](C(=O)C=C23)4)))) RXN-4310 CPD-4202 CPD-4204 CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])O)([O-])=O)O)O))C=NC=23)))CO CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP(OP(=O)([O-])[O-])([O-])=O)O)O))C=NC=23)))CO RXN66-478 PHYTOL CPD-14926 CC(C)CCCC(C)CCCC(C)CCCC(C)=CCO CC(C)CCCC(C)CCCC(C)CCCC(C)=C[CH]=O RXN-9338 CPD-9949 CPD-9950 CC(=O)C(=O)C1(=CC=CC=C1) CC([N+])C(=O)C1(=CC=CC=C1) RXN-8725 CPD-8953 CPD-8956 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C3(=CC(O)=C(O)C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)=C3))=O)C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))C(OC(=O)C5(=CC(O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C7(OC(C(OC(C3(=CC(O)=C(O)C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)=C3))=O)C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))C(OC(=O)C6(=CC(OC(C5(C=C(O)C(O)=C(O)C=5))=O)=C(O)C(O)=C6))7)OC(C8(C=C(O)C(O)=C(O)C=8))=O) DIHYDRONEOPTERIN-MONO-P-DEPHOS-RXN DIHYDRONEOPTERIN-P DIHYDRO-NEO-PTERIN C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP(=O)([O-])[O-])=2)) C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)CO)=2)) RXN-8061 CPD-7590 CPD-7591 CC5(C7(=CC3(=[N+]2([Ni--]46([N+]1(=C(C(C(C1C=C2C(C3CCC([O-])=O)(CC(=O)N)C)CC(=O)[O-])CCC(=O)[O-])C=C8(N4C(=CC(C(CCC(=O)[O-])5)=[N+]67)C(C(CCC(=O)[O-])8)CC([O-])=O)))))))CC(=O)N CC3(CC(N)=O)(C(C2(C=C8(N5(C(=CC7(=[N+]6(C(CC1(C(C)(CC(N)=O)C(CCC(=O)[O-])C4([N+]=1[Ni--]([N+]=2C3=C4)56)))C(C(CCC([O-])=O)7)CC([O-])=O)))C(CCC([O-])=O)C(CC(=O)[O-])8))))CCC([O-])=O) RXN-11339 CPD-7695 CPD-12298 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C RXN-9312 CPD-9933 CPD-9930 CC=CC1(C=CC(O)=CC=1) CC=CC1(C=CC(OC)=CC=1) HISTPRATPHYD-RXN PHOSPHORIBOSYL-ATP PHOSPHORIBOSYL-AMP C(C4(C(C(C(N3(C(C2(=C(N(C1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])O)(=O)[O-])O)O))C=N2)N=C3))=N))O4)O)O))OP([O-])([O-])=O C(C4(C(C(C(N3(C(C2(=C(N(C1(C(C(C(O1)COP([O-])(=O)[O-])O)O))C=N2)N=C3))=N))O4)O)O))OP([O-])([O-])=O RXN-15302 CPD-16511 CPD-16512 CC1(C=C(CC(C(=O)[O-])[N+])C=CC=1O) CC1(=CC(CC(C(=O)[O-])[N+])=CC(O)=C1O) RXN-8450 CPD-7087 MYRICETIN C3(C(C2(OC1(C=C(C=C(C=1C(C2O)=O)O)[O-])))=CC(=C(C=3O)O)O) C1(C(O)=C(O)C(O)=CC=1C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) RXN-4764 ONONIN FORMONONETIN COC1(C=CC(=CC=1)C3(C(C2(C=CC(=CC=2OC=3)OC4(C(C(O)C(C(CO)O4)O)O)))=O)) COC1(=CC=C(C=C1)C3(=COC2(C(=CC=C(O)C=2)C3=O))) DHBDEHYD-RXN DIHYDRO-DIOH-BENZOATE 2-3-DIHYDROXYBENZOATE C([O-])(=O)C1(=CC=CC(C1O)O) C(C1(=CC=CC(=C1O)O))([O-])=O RXN66-221 L-DIHYDROXY-PHENYLALANINE DOPAMINE C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C(CC1(C=C(C(=CC=1)O)O))[N+] RXN-16495 CPD-17727 CPD-17728 C([O-])(=O)C(C(O)C([O-])=O)CC1(=CC=C(C=C1)O) C([O-])(=O)C(=O)CCC1(=CC=C(C=C1)O) RXN-9283 CPD-9899 2-OCTAPRENYL-6-METHOXYPHENOL CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C RXN-9238 NONAPRENYL-4-HYDROXYBENZOATE CPD-9863 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C)C RXN-17097 CPD-18482 CPD-18483 C(C(C(C(C(C([O-])=O)O)O)O)O)S([O-])(=O)=O C(=O)([O-])C(=O)CC(O)C(O)CS(=O)(=O)[O-] RXN-15188 CPD-16172 CPD-16173 C(C1(C(=CC=CC=1)N))=O C1(ON=C2(C=1C=CC=C2)) RXN-8842 CPD-9165 CPD-9166 CCC=CC(C(=O)[O-])=O CCC(O)=CC(=O)C(=O)[O-] RXN-3661 BENZENE-NO2 CATECHOL C1(=CC=C(C=C1)[N+]([O-])=O) C1(C=CC(=C(C=1)O)O) RXN-17648 CPD-19068 CPD-19067 CC([CH]=O)CCCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(CCCC(C(=O)[O-])C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) BENZYL-ALC-DEHYDROGENASE-RXN BENZYL-ALCOHOL BENZALDEHYDE C(C1(C=CC=CC=1))O C(=O)C1(=CC=CC=C1) RXN-10083 CPD-10825 CPD-10826 CC1(=C(OC(C1)=O)CC(=O)[O-]) CC(C(=O)CC(=O)[O-])CC(=O)[O-] BARBITURASE-RXN BARBITURATE CPD-7299 [C-]1(C([N-]C(NC1=O)=O)=O) C(NC(N)=O)(CC(=O)[O-])=O RXN-17062 6-AMINOPENICILLANATE PENICILLIN-G CC1(C)(S[CH]2(C([N+])C(=O)N(C(C([O-])=O)1)2)) CC3(C)(S[CH]2(N(C(=O)C(NC(=O)CC1(C=CC=CC=1))2)C(C(=O)[O-])3)) RXN-17162 CPD-18553 CPD-18554 C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(C)=CC3))) C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(CO)=CC3))) R309-RXN ACRYLONITRILE ACRYLATE C=CC#N C=CC([O-])=O RXN-13512 CPD-14502 CPD-14505 C=C2(CC35(CC(OC1(OC(CO)C(O)C(O)C(O)1))2CCC(C4(C(CC3)C(C(O)=O)(C)CCC4)C)5)) C=C2(CC36(CC(OC1(OC(CO)C(O)C(O)C(O)1))2CCC(C5(C(CC3)C(C(OC4(OC(CO)C(O)C(O)C(O)4))=O)(C)CCC5)C)6)) RXN-13505 CPD-14498 CPD-9459 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C=O)C)5C)(C)C)O)C))))C CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C RXN-17529 CPD-18934 CPD-398 CC(C(O)C([O-])=O)C2(=CNC1(=C(C=CC=C1)2)) CC(C(=O)C(=O)[O-])C2(=CNC1(C=CC=CC=12)) RXN-13814 CPD-14835 CPD-14836 COC5(C=C(C=CC(=CC(C=CC1(C=C(C(=CC=1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)COC4(C(C(C(C(O4)CO)O)O)O))O)O)O))O)O)O))OC))=O)O)C=CC(O)=5) COC6(C=C(C=CC(=CC(C=CC1(C=C(C(=CC=1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)COC4(C(C(C(C(O4)COC5(C(C(C(C(O5)CO)O)O)O))O)O)O))O)O)O))O)O)O))OC))=O)O)C=CC(O)=6) RXN-8828 CPD-701 CPD-9146 CC1(C=CC(=CC=1)[N+](=O)[O-]) CC1(C=CC(=CC=1)NO) RXN-8567 CPD-7650 CPD-8757 COC1(C=C(C=CC=1O)CC[N+]) COC2(=CC(CCN=CC=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=CC=C2O) 1.14.13.73-RXN TABERSONINE 16-HYDROXYTABERSONINE CCC25(C=CC[N+]4(CCC1(C3(C=CC=CC(NC1=C(C(=O)OC)C2)=3))[CH]45)) CCC25(C=CC[N+]4(CCC1(C3(C=CC(O)=CC(NC1=C(C(=O)OC)C2)=3))[CH]45)) SULFITE-REDUCTASE-RXN HS SO3 [SH2] [O-]S([O-])=O RXN-13647 CPD-12111 DICOUMAROL C2(=CC=C1(C(C(=O)C=C(O)O1)=C2)) C1(=CC2(=C(C=C1)OC(C(=C(O)2)CC3(C(OC4(C(C=3O)=CC=CC=4))=O))=O)) 2.3.2.10-RXN C3 UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL CC(C(=O)NC(C([O-])=O)C)NC(=O)C(CCCC[N+])NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC1(C(O)C(CO)OC(C(NC(=O)C)1)OP(OP(OCC2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)))([O-])=O)([O-])=O) CC([N+])C(=O)NCCCCC(C(=O)NC(C)C(NC(C(=O)[O-])C)=O)NC(=O)CCC(C([O-])=O)NC(=O)C(C)NC(=O)C(C)OC3(C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(NC(C)=O)3) 2.7.7.60-RXN 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE 4-CYTIDINE-5-DIPHOSPHO-2-C CC(O)(CO)C(O)COP([O-])([O-])=O CC(O)(CO)C(O)COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O RXN-8977 CPD-9421 CPD-1136 CC(C(=O)[O-])=C(C(=O)[O-])CC(=O)[O-] CC(=C(CC([O-])=O)C([O-])=O)C([O-])=O RXN-13849 CPD-14861 CPD-14862 COC3(C(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) COC1(=C(O)C(=CC=C(OC)1)C2(OC3(C(C(=O)C=2OC)=C(O)C(OC)=C(OC)C=3))) RXN-15950 CPD-11571 CPD-17186 C(CNO)CC([N+])C([O-])=O CC(CC(=O)[O-])=CC(=O)N(O)CCCC([N+])C([O-])=O 3.1.3.70-RXN ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE 2-O-ALPHA-MANNOSYL-D-GLYCERATE C(OP(=O)([O-])[O-])C(OC1(OC(CO)C(O)C(O)C(O)1))C(=O)[O-] C(O)C1(OC(OC(CO)C(=O)[O-])C(O)C(O)C(O)1) RXN-4161 CPD-4081 CPD-4101 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-8501 CPD-8681 CPD-8683 CCCCCC=CC=C1(C(CCCCCCCC([O-])=O)O1) CCCCCC=CCC(C(CCCCCCCC([O-])=O)O)=O RXN0-5507 DIHYDRONEOPTERIN-P3 CPD0-1699 C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])=2)) C1(NC2(N=C(N)NC(=O)C(NC1C(=O)[O-])=2)) RXN-14976 CPD-9459 CPD-15576 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C CC7(C)(CCC8(C(=O)OC1(C(C(C(C(CO)O1)O)O)O))(CCC2(C)(C(=CC[CH]3(C4(C)(CCC(C(C)(C)[CH](CCC(C)23)4)OC5(C(C(C(C(C(=O)[O-])O5)O)O)OC6(C(C(C(C(CO)O6)O)O)O)))))[CH](C7)8))) RXN-17319 CPD-18704 CPD-18706 CCCCCCCCCCCCCCCC(OC1(C(C(C(OC1OC2(C(C(C(C(O2)CO)O)O)OS([O-])(=O)=O))CO)O)O))=O CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(CC(CC(C)C(OC1(C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2(C(C(C(C(O2)CO)O)O)OS([O-])(=O)=O))CO)O))=O)C)C RXN-17366 CPD-18773 CPD-18776 C(O)C1(O)(CC(=O)C(O)=C(O)C1) COC1(C(=O)CC(CO)(O)CC(O)=1) RXN-10974 CPD-11700 CPD-11938 C1(OP(=O)([O-])[O-])(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(OP([O-])(=O)[O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])1) C1(OP(=O)([O-])[O-])(C(OP(=O)([O-])[O-])C(OP([O-])(=O)OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(OP([O-])(=O)[O-])([O-])=O)C(OP([O-])([O-])=O)1) URONATE-DEHYDROGENASE-RXN CPD-12524 CPD-17138 C(C1(C(C(C(C(O1)O)O)O)O))([O-])=O C(C1(C(C(C(C(O1)=O)O)O)O))([O-])=O RXN-14910 CPD-13324 CPD-10477 C1(N=C2(C(=C(N)N=1)N=CN2C4(C(O)C(O)C(CCC(C3(C=C(C([O-])=O)C=CC=3))=O)O4))) C1(=NC2(=C(C(=O)N1)N=CN2C4(C(O)C(O)C(CCC(C3(C=C(C([O-])=O)C=CC=3))=O)O4))) 5.4.99.17-RXN SQUALENE HOP-2229-ENE CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C C=C(C)C5(CCC4(C)([CH](CCC2(C)([CH](CC[CH]1(C3(C)(CCCC(C)(C)[CH](CCC(C)12)3)))4))5)) RXN-13237 CPD-15229 CPD-14216 CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+])C(O)C(OP([O-])(=O)[O-])C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+])CCC([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) RXN-16244 CPD-7847 CPD-17491 CC(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(C(CC2(C)C)O)=O)C) CC(C=CC=C(C=CC1(C(CC(C(C=1C)=O)OC2(C(C(C(C(O2)C)O)O)O))(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC3(=C(C(C(CC3(C)C)OC4(C(C(C(C(O4)C)O)O)O))=O)C) RXN-13936 CPD-7252 CPD-14951 COC1(=CC=C(C=C1)C3(=C([O-])C(=O)C2(=C(O)C=C(O)C=C2O3))) COC1(C=CC(=CC=1)C2(OC3(C(C(=O)C(O)=2)=C(O)C=C(OC)C=3))) RXN-7706 CPD-7037 CPD-7036 CSCCCO CSCCC=O RXN-13117 CPD-14120 CPD-14122 C1(C(=O)C(O)C(O)C(O)C(O)1) C1(C([N+])C(O)C(O)C(O)C(O)1) RXN-13678 CPD-14706 CPD-14707 CCCCCC(O)C(CC=O)SCC([N+])C(=O)[O-] CCCCCC(O)C(CC=O)SCC(NC(C)=O)C(=O)[O-] RXN0-5118 KDO2-LIPID-A CPD0-929 CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC4(C(C(OCC1(OC(OP([O-])([O-])=O)C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)1))OC(COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC2(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C2))C3))C4OP([O-])([O-])=O)NC(CC(OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O) CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC5(C([O-])=O)(OC(C(O)CO)C(OC3(OC(C(CO)O)C(C(O)C3O)O))C(OC4(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C4))C5))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC RXN-13587 CPD-9777 CPD-9775 C[N+]1([CH]2(CC(O)C(C(OC)=O)[CH]1CC2)) CN1([CH]2(CC(=O)C(C(OC)=O)[CH]1CC2)) RXN-7621 CPD-6975 GIBBERELLIN C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(C=CC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(C=CC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-16106 CPD-17357 CPD-17358 C=CC(C)(C)C2(=C(C1(=CC=C(O)C(CC=C(C)C)=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) CC(C)=CCC1(C(O)=CC=C2(C=1NC3(C(C)(C)[CH]6(CC45(C(=O)NC(CC2=3)(C(N(CCC4)5)=O)6))))) RXN-8254 TROPINE CPD-7996 C[N+]1(C2(CC(O)CC1CC2)) C[N+]1(C2(CC(CC1CC2)OC(=O)C(O)CC3(C=CC=CC=3))) RXN-15131 L-CYSTATHIONINE HOMO-CYS C(SCC(C([O-])=O)[N+])CC([N+])C([O-])=O C(C(CCS)[N+])(=O)[O-] DIOXYXANFL-RXN 14-DICHLOROBENZENE 14-DICHLOROBENZENE-DIHYDRODIOL C1(C=C(C=CC=1Cl)Cl) C1(=C(Cl)C(O)C(O)C(=C1)Cl) C04718-C060066-AUTOTRANSFORMATION-RXN CPD-788 CPD-789 CC2(C)(OC1(C)(CCC(CC(=O)O1)2)) CC(=O)CCC1(CC(=O)OC(C)(C)1) RXN-8788 CPD-9066 CPD-9088 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-15250 CPD-16454 CPD-12469 C(CCC(C(=O)[O-])[N+])(NC1(O)(C(O)C=CC=C1))=O C1(C=CC([N+])(C(C=1)O)O) RXN-14069 NARINGENIN-CMPD CPD-15074 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C1(C=C(O)C=CC=1C2(O)(OC3(C(C(=O)C2)=C(O)C=C([O-])C=3))) RXN-2189 CPD-844 CARBONYL-SULFIDE C(=S)=S C(=O)=S RXN-14450 CPD-8654 CPD-15300 C(C=C1(CC(NC(C([O-])=O)=C1)C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)O)))C([O-])=O) C(=[N+]1(C2(C(CC1C([O-])=O)=CC(=C(O)C=2)OC3(OC(C(O)C(O)C(O)3)COC(=O)C=CC4(=CC=C(O)C=C4)))))C=C5(C=C(C([O-])=O)[N+]C(C([O-])=O)C5) RXN-11415 CPDQT-341 CPD-12392 CSCCCCC=NO CSCCCCC#N=O RXN-8693 CPD-8917 13-HYDROXYLUPININE C4(CCCC3(C1(CC(C2(CCCC(N(C1)2)=O))C[N+]34))) C4(CC(O)CC3(C1(CC(C2(CCCC(N(C1)2)=O))C[N+]34))) RETICULINE-OXIDASE-RXN S-RETICULINE S-SCOULERINE C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC(=C(OC)C=C3)O))C) C1(N4([CH](C2(=C(C1)C=C(C(=C2)O)OC))CC3(=C(C(=C(OC)C=C3)O)C4))) RXN-11086 CPD-12036 CPD-12038 C4(C=C3(C(=O)[CH](C2(OC1(C=CC(=O)C=C1)2))OC3=CC(O)=4)) C(OC1(C=CC(O)=CC=1))=C2(OC3(C(C(=O)2)=CC=C(O)C=3)) 3.5.2.17-RXN 5-HYDROXYISOURATE CPD-5821 C2(C1(O)(NC(=O)NC1=NC(=O)N2))(=O) C(C1(O)(NC(=O)N=C1NC(N)=O))(=O)[O-] RXN-11642 2-HYDROXY-23-DIHYDRODAIDZEIN CPD-11782 C3(=CC(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=C(C=C3O)O) C1(OC4(C=C(O)C=CC(C2(=C1C3(C(O2)=CC(O)=CC=3)))=4)) RXN-17590 MALONATE CPD-19008 C(C([O-])=O)C([O-])=O C(CS(=O)(=O)[O-])SCC(=O)[O-] 1.20.4.2-RXN METHYLARSONATE METHYLARSONITE C[As](=O)([O-])O C[As](O)O COBINAMIDEKIN-RXN ADENOSYLCOBINAMIDE ADENOSYLCOBINAMIDE-P C[CH](CNC(CCC4(C8(N3([Co--]17([N+]5(C(=C(C)C2(=[N+]1C(C(C2CCC(N)=O)(CC(=O)N)C)(C)[CH]3C(CC(=O)N)4))C(C(CCC(=O)N)C=5C=C6(C(C)(C)C(CCC(=O)N)C(=[N+]67)C=8C))(CC(=O)N)C))CC9(OC(C(O)C(O)9)N%11(C=NC%10(=C(N)N=CN=C%10%11))))))C)=O)O CC(OP([O-])(=O)[O-])CNC(=O)CCC5(C)(C(CC(=O)N)C7(C%11(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co--]26([N+]4(C(=CC3(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)1)[N+]2=3))C(C)(C)C(CCC(N)=O)C=4C(C)=C5N67))(CC8(C(C(O)C(O8)N9(C=NC%10(=C9N=CN=C%10N)))O)))%11)))) RXN-11613 CPD-12579 CPD-9986 C(OC(=O)CC(O)(C([O-])=O)CC(=O)NCCC(C([O-])=O)N1(C(=O)CCC(C(=O)[O-])(O)1))C[N+] C(OC(=O)CC(CC(NCCC(C([O-])=O)N1(C(=O)CCC(O)(C([O-])=O)1))=O)(O)C([O-])=O)CN2(C(C([O-])=O)(O)CCC(=O)2) RXN-9754 CPD-10468 CPD-10470 CSCCC(C([O-])=O)O C[S+](C)CCC(C([O-])=O)O RXN66-315 4-METHYL-824-CHOLESTADIENOL CPD-4579 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(CO)C(O)CCC(C)1C=2CCC(C)34)))) RXN-17690 CPD-19105 CPD-19106 C(C1(C=CCC2([CH]1NC3(C=CC=CC(N=2)=3))))(=O)[O-] C(C1(=CC=CC2([CH]1NC3(C=CC=CC(N=2)=3))))(=O)[O-] RXN-11704 CPD-12628 CPD-12663 C(O)C2(OC(OC1(C(=CC=CC=1)C(=O)[O-]))C(O)C(O)C(O)2) C(O)C2(OC(OC1(=C(C=C(O)C=C1)C([O-])=O))C(O)C(O)C(O)2) RXN-17036 CPD-18409 CPD-18410 CC2(CCC1(C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(CO)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-718 CPD-719 CPD-718 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-16413 CPD1F-129 CPD-17650 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) RXN-4511 CPD-4403 CPD-4405 CC(C)=CCC4(C3(=C([CH]2(OC1(C(=CC=C(O)C=1)C(O)2CO3)))C=CC(O)=4)) CC5(C=CC4(C(=CC=C1(C(OCC2(O)(C3(C=CC(O)=CC(O[CH]12)=3)))=4))O5))(C) RXN-15475 CPD-16721 CPD-16722 C(O)C1(=C(O)C=CC(O)=C1) [CH](=O)C1(=CC(=CC=C(O)1)O) MALATE-DEH-RXN MAL OXALACETIC_ACID C(=O)([O-])CC(O)C([O-])=O C(C([O-])=O)C(=O)C([O-])=O RXNQT-4170 CPDQT-33 CPDQT-38 CSCCCCCC(O)(CC(=O)[O-])C(=O)[O-] CSCCCCCC(C(O)C(=O)[O-])C(=O)[O-] RXN-13896 OBTUSIFOLIOL CPD-14905 CC(C)C(=C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CCC(C(C)=C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) RXN-17424 CPD-9064 CPD-18840 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-16781 CPD-18091 CPD-18099 C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC=C(O)C=5) C1(C=C(O)C=CC=1C=CC(=O)OCC6(OC(OC3(C(=[O+]C2(C(=C([O-])C=C([O-])C=2)C=3))C4(=CC=C(O)C=C4)))C(OC5(OCC(O)C(O)C(O)5))C(O)C(O)6)) RXN-7 2-AMINO-4-CARBOXYPYRIMIDINE LATHYRINE C1(=CC(=NC(=N1)N)C(=O)[O-]) C1(C=C(N=C(N=1)N)CC([N+])C(=O)[O-]) RXN-9829 VITAMIN_D3 CALCIDIOL CC(C)CCCC(C)[CH]1(CC[CH]2(C(CCCC(C)12)=CC=C3(CC(CCC(=C)3)O))) C=C1(CCC(O)CC1=CC=C2(CCCC3(C)([CH](C(CCCC(O)(C)C)C)CC[CH]23))) RXN-10079 CPD-10664 4-METHYLCATECHOL CC1(=CC(=C(C=C1)O)C([O-])=O) CC1(C=CC(O)=C(C=1)O) RXN-4734 CPD-4441 CPD-4619 CC(CO)=CCNC2(C1(=C(NC=N1)N=CN=2)) CC(=CCNC1(C2(=C(N=CN=1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O))))CO RXN-15541 CPD-14846 CPD-16781 CN3(C(O)CC1(=C(C=C2(C(=C1)OCO2))C(=O)CC4(=CC=C(C(OC)=C(C3)4)OC))) CN5(C3(C2(=C(C=C1(OCOC1=C2))C=CC=3C4(=C(C(OC)=C(OC)C=C4)C5)))) RXN-8314 CPD-8083 CPD-8081 CCCCCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O RXN-8181 6-HYDROXYPROTOPINE DIHYDROSANGUINARINE CN4(CCC1(C(=CC2(OCOC(C=1)=2))C(CC5(C=CC3(OCOC=3C(C4O)=5)))=O)) C4(C2(C(=CC=C1(OCOC1=2))C3(C=CC5(C=C6(OCOC(=CC(C=3N(C)4)=5)6))))) RXN-7821 CPD-7120 CPD-7119 CC(=CCC1(C(=CC(=C(C=1O)C(C=CC2(C=CC(=CC=2)O))=O)O)[O-]))C CC(=CCC1(C(=CC(=C(C=1O)C(C=CC2(C=CC(=CC=2)O))=O)OC)[O-]))C --BORNEOL-DEHYDROGENASE-RXN CPD-1908 --CAMPHOR CC1(C)(C2(CC(O)C(C)1CC2)) CC1(C)([CH]2(CC(=O)C1(C)CC2)) RXN-11612 CPD-12578 CPD-12580 C([N+])COC(=O)CC(O)(C([O-])=O)CC(=O)NCCC(C(=O)[O-])[N+] C(OC(=O)CC(O)(C(=O)[O-])CC(=O)NCCC(C([O-])=O)[N+])CN1(C(C([O-])=O)(O)CCC(=O)1) RXN-14736 CPD-276 CPD-15602 CC(O)(C)CCC(O)C(O)(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CC(C(O)C[CH](C(=O)C=C23)4)O)))) CC34(CC(C(O)C[CH](C(=O)C=C2([CH](CCC1(C)(C(O)(CC[CH](C(O)(C)C(O)CCC(O)(C(=O)[O-])C)1)2))3))4)O) RXN-9084 INDOLE_ACETATE_AUXIN CPD-9582 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C2(=C(CC(NC(CC1(C=CC=CC=1))C(=O)[O-])=O)C3(C=CC=CC(N2)=3)) 2.4.1.195-RXN PHENYLACETOTHIOHYDROXIMATE BENZYL-DESULFOGLUCOSINOLATE C1(C=CC(=CC=1)CC(=NO)[S-]) C(O)C2(C(O)C(O)C(O)C(SC(CC1(=CC=CC=C1))=NO)O2) RXN0-303 D-ALLOSE-6-PHOSPHATE D-ALLULOSE-6-PHOSPHATE C(OP([O-])(=O)[O-])C(O)C(O)C(O)C(O)C=O C(OP(=O)([O-])[O-])C(O)C(O)C(O)C(=O)CO RXNQT-4344 CPDQT-284 CPDQT-422 CS(=O)CCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C=CCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-10135 25-DICHLOROHYDROQUINONE CPD-13247 C1(=C(C(O)=CC(Cl)=C1O)Cl) C1(C(C([O-])=CC(C=1Cl)=O)=O) RXN-9933 CPD-10679 CPD-10681 C1(C2(=C(C(O)=CC(O)=1)C(C=C([O-])C(=O)2)=O)) C1(C4(=C(C(O)=CC(O)=1)C(C(C3(=C(O)C=C(O)C2(=C(C(=O)C([O-])=CC(=O)2)3)))=C([O-])C(=O)4)=O)) RXN-17446 CPD-18860 CPD-18863 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-10608 L-THYROXINE CPD-11401 C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C([O-])(=O)C1(OC(C(O)C(O)C(O)1)OC(=O)C(N)CC2(=CC(I)=C(C(I)=C2)OC3(=CC(I)=C(O)C(I)=C3))) RXN-10797 CPD-11688 CPD-4461 CC1(=CC2(=C(C(O)=C1)C(O)=CC=C2)) CC2(C(C1(=CC=CC(=C1C(C=2)=O)O))=O) R231-RXN CPD-380 SULFOACETALDEHYDE C(=O)([O-])C(=O)CS(=O)(=O)[O-] [CH](=O)CS([O-])(=O)=O RXN0-5229 CPD0-1083 D-TAGATURONATE C(C(C(C(C(C([O-])=O)O)O)O)O)O C(O)C(=O)C(O)C(O)C(O)C(=O)[O-] RXN-16188 CPD-17429 CPD-17432 CC1(C=C(C)C(O)C(O)C=CC(=O)C23(C(C=CC1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) CC1(C=C(C)C(O)C(O)C=CC(=O)C23(C(C=CC1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) RXN-12071 CPD-13034 CPD-10796 C(C=CC1(=CC=CC(C(O)1)O))(=O)[O-] C(C=CC1(C(O)=C(O)C=CC=1))(=O)[O-] RXN-14399 CPD-15250 BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP([O-])([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP([O-])([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C RXNQT-4362 CPDQT-435 CPDQT-436 COC2(C1(=C(NC=C(CNC(=S)SCC(NC(=O)C([N+])CCC(=O)[O-])C(=O)NCC(=O)[O-])1)C=CC=2)) COC2(C1(=C(NC=C(C[N+])1)C=CC=2)) RXN-10997 CPD-11955 CPD-11956 C([N+])CCCCN(O)C(CCC([O-])=O)=O C([N+])CCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)[O-])O RXN-11307 CPD-12271 CPD-12269 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(C(C)[N+])=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(C(NC(C([N+])C)=O)C)=O)C(NC(C)C(NC(C(=O)[O-])C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C RXN-12873 CPD-13910 CPD-13911 C1(OC(=O)C(=O)OC(C(O)C(=O)[O-])1) C(=O)([O-])C(O)C(O)COC(=O)C(=O)[O-] IMP-DEHYDROG-RXN IMP XANTHOSINE-5-PHOSPHATE C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N3(C=NC2(C(=O)NC(=O)NC=23))) RXN-13917 SYRINGETIN CPD-14936 COC1(C=C(C=C(OC)C(O)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC1(C=C(C=C(OC)C(OC)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C(O)=2)=3))) RXN1F-163 CPD1F-97 CPD1F-120 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(CO)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) CARNITINE-3-DEHYDROGENASE-RXN CARNITINE 3-DE-H-CARNITINE C(C(O)CC(=O)[O-])[N+](C)(C)C C(C(=O)CC(=O)[O-])[N+](C)(C)C RXN-12865 CPD-13908 CPD-13909 C(CCC(C([O-])=O)[N+])(=O)NC(CS[Se]SCC(C(=O)NCC(=O)[O-])NC(CCC(C([O-])=O)[N+])=O)C(=O)NCC(=O)[O-] C(S[Se])C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O RXN-15392 CPD-16622 CPD-16625 CC3(C[CH]4(C26(OC(C[CH]5(C1(CCC(C([CH]1CCC(C2(CC(O)C(C)(CC3)4)C)5C)(C)C)O)C))6)))C CC1(C=O)(C(O)CC3(C)([CH](C1)C24(OC2C[CH]5(C(C)(C(C)(CC(O)3)4)CC[CH]8(C(C)5CCC(OC7(OCC(O)C(O)C(OC6(OC(CO)C(O)C(O)C(O)6))7))C(CO)(C)8))))) 1.14.13.71-RXN S-N-METHYLCOCLAURINE 3-HYDROXY-N-METHYL-S-COCLAURINE C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC=C(C=C3)O))C) C1(CC3(C=C(OC)C(O)=CC(C([N+](C)1)CC2(C=C(O)C(O)=CC=2))=3)) TAURINE-DEHYDROGENASE-RXN TAURINE SULFOACETALDEHYDE C(S(=O)(=O)[O-])C[N+] [CH](=O)CS([O-])(=O)=O RXN-8836 CPD-9158 CPD-9161 C1(C=C(C(=CC=1Cl)O)N) [CH](C(=CC=C(N)C(=O)[O-])Cl)=O RXN-17533 CPD-18938 L-GLUTAMATE_GAMMA-SEMIALDEHYDE C([O-])(=O)C([N+])CCC=N C(CC([N+])C([O-])=O)[CH]=O RXN-5021 CPD-431 APIGENIN-7-O-BETA-D-GLUCOSIDE C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) C1(C=C(O)C=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) RXN-10935 CPD-10741 CPD-11919 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OCC([N+])C([O-])=O)([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OCC[N+])([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C RXN-9890 CPD-10636 CPD-10637 C1(=C(Cl)C(=O)OC(=C(Cl)C(=O)[O-])1) C(=O)([O-])C(Cl)=CC(=O)C(Cl)C(=O)[O-] RXN-14110 CPD-13509 CPD-15106 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=C(C2(=CC=C(O)C(O)=C2))OC4(C=C(C=C(O)C(C(=O)3)=4)[O-]))) C(C4(OC(OC2(=C(C1(=CC(O)=C(O)C=C1))OC3(=CC(O)=CC(=C(C2=O)3)O)))C(C(O)C4O)OC5(C(C(C(O)C(O5)CO)O)O)))O RXN-8204 CPD1F-766 CPD-7866 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(OC(=O)C=CC1(C=CC(O)=CC=1))C5(C(O)C(O)C(O)C(OC3(C(C2(C=CC(O)=C(O)C=2))=[O+]C4(=C(C=3)C([O-])=CC([O-])=C4)))O5) RXN-15459 CPD-16700 CPD-9410 CC1(=CCCC(C)=CC(O)C(C(C(=O)[O-])=C)CC1) CC2(=CCCC(C)=CC1(OC(=O)C(=C)C1CC2)) RXN-11067 CPD-12018 CPD-12019 COC2(C=CC1(=C(C(CCN)=CN1)C=2)) COC2(C=CC1(=C(C(CC=O)=CN1)C=2)) RXN-9226 CPD-9857 CPD-9858 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C RXN-13877 CPD-14861 CPD-14888 COC3(C(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) COC1(C(=CC=C(OC)C(O)=1)C2(OC3(C(C(=O)C=2OC)=C(O)C(OC)=C(OC)C=3))) RXN-7067 CPD-6625 CPD-6626 COC5(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(OC4(OC(C(C(C4O)O)O)CO))5) COC6(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(OC4(OC(C(C(C4O)O)O)COC5(OC(C(C(C5O)O)O)CO)))6) 13-PROPANEDIOL-DEHYDROGENASE-RXN CPD-347 HYDROXYPROPANAL C(CCO)O C(C=O)CO RXN-16227 24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E C(=O)([O-])CC1(Cl)(OC(=O)C(Cl)=C1) C1(=C(Cl)C(=O)OC(=CC(=O)[O-])1) RXN-13631 CPD-14631 CPD-14632 CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(O)C(O)C(O)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(OC)C(O)C(O)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) RXN-15517 CPD-13248 CPD-7561 CC2(CC[CH]1([CH]([CH](C(C([O-])=O)=C)CCC(C)1)C=2)) CC1(CC[CH]3(C(C)C(O[CH]4(OC2(CC[CH]1C(OO2)34)(C)))=O)) RXN-16926 CPD-18244 CPD-18245 CC6(OC5(C(=C(O)C4(=C(O)C(C3(C(O)=C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC2=C(O)C(OC)=3))))=C(OC)C(O)=C4C=5))C(=O)C=6)) CC6(OC5(C(=C(O)C4(C(=O)C(C3(C(=O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(=O)C(OC)=3))))=C(OC)C(=O)C=4C=5))C(=O)C=6)) CHONDRO-4-SULFATASE-RXN CPD-12563 CPD-36 CC(=O)NC2(C(O)OC(CO)C(OS(=O)(=O)[O-])C(OC1(OC(C([O-])=O)=CC(O)C(O)1))2) CC(=O)NC2(C(O)OC(CO)C(O)C(OC1(OC(C([O-])=O)=CC(O)C(O)1))2) RXN-9699 APIGENIN-7-O-BETA-D-GLUCOSIDE APIGENIN-7-O-NEOHESPERIDOSIDE C1(C=C(O)C=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) CC5(OC(OC1(C(C(C(CO)OC1OC4(C=C3(C(C(C=C(C2(=CC=C(C=C2)O))O3)=O)=C(C=4)O)))O)O))C(C(C5O)O)O) RXN-16205 4-HYDROXY-BENZYL-ALCOHOL 4-HYDROXYBENZALDEHYDE C(C1(C=CC(O)=CC=1))O [CH](C1(C=CC(O)=CC=1))=O RXN-15531 CPD-9410 CPD-16766 CC2(=CCCC(C)=CC1(OC(=O)C(=C)C1CC2)) CC2(CCC1(C(OC(=O)C(=C)1)C3(OC(C)(CCC=2)3))) RXN-11663 INDOLEYL-CPD CPD-12634 C2(NC1(C=CC=CC=1C(CC#N)=2)) C(#N)C(SCC(NC(=O)CCC([N+])C([O-])=O)C(NCC([O-])=O)=O)C2(=CNC1(=CC=CC=C12)) RXN-5424 INDOLE-3-GLYCOL 3-INDOLYLGLYCOLALDEHYDE C2(=C(C1(C=CC=CC=1N2))C(O)CO) C2(=C(C1(C=CC=CC=1N2))C(O)C=O) LINAMARIN-SYNTHASE-RXN 2-HYDROXY-2-METHYLPROPANENITRILE LINAMARIN CC(O)(C)C#N CC(C)(C#N)OC1(OC(CO)C(O)C(O)C(O)1) RXN3O-458 PHYTOSPINGOSINE PHTYOSPHINGOSINE-1-P CCCCCCCCCCCCCCC(O)C(C(CO)[N+])O CCCCCCCCCCCCCCC(O)C(C(COP([O-])(=O)[O-])[N+])O RXN-11761 CPD-12709 GLYCOLLATE C(F)C([O-])=O C(C(=O)[O-])O RXN-13895 CPD-14905 CPD-14903 CCC(C(C)=C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CCC(C(C)=C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) RXN-14799 CPD-15687 CPD-15688 CCCCCCC=CC=CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCCC=CC=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] RXN-16365 CPD-8912 CPD-17601 COC1(C(O)=CC=C(C=1)CC3(C(CC2(C=C(OC)C(O)=CC=2))C(=O)OC3)) COC3(=CC=C(CC2(C(CC1(=CC(=C(C=C1)O)OC))COC2=O))C=C3OC) 1.3.3.9-RXN LOGANIN SECOLOGANIN-CPD CC1(C(O)C[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C(OC)=O)3)) C=C[CH]1(C(OC=C(C(=O)OC)[CH](CC=O)1)OC2(OC(CO)C(O)C(O)C(O)2)) RXN-9748 CPD-10457 CPD-10460 CC1(C([N+](=O)[O-])=CC(NO)=CC([N+]([O-])=O)=1) CC2(C([N+](=O)[O-])=CC(NOC1(C(O)C(O)C(O)C(CO)O1))=CC([N+]([O-])=O)=2) R227-RXN CPD-359 CPD-1281 CC(O)C(NC(CCCCCCS)=O)C(=O)[O-] CC(OP([O-])(=O)[O-])C(NC(CCCCCCS)=O)C(=O)[O-] RXN-9905 CPD-10652 CPD-10646 CC1(=CC(OC(=O)1)(Cl)CC([O-])=O) CC(=CC(Cl)=CC([O-])=O)C([O-])=O RXN-16868 CPD-9720 CPD-9849 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=O)C2(C=CC=CC(C(=O)1)=2)))C CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCCC(C)=CCC2(=C(C)C(=O)C1(=C(C=CC=C1)C(=O)2)))C RXN-8581 4-METHYLBENZYL-ALCOHOL CPD-8773 CC1(C=CC(=CC=1)CO) CC1(C=CC(C=O)=CC=1) RXN-11794 CPD-12775 CPD-12776 C1(NC=C(Cl)C=1C2(C(N)=C(Cl)C=CC=2)) C1(NC=C(Cl)C=1C2(C([N+](=O)[O-])=C(Cl)C=CC=2)) RXN-9715 ISOVITEXIN CPD-10347 C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) C(O)C1(OC(C(O)C(O)C(O)1)C4(=C(OC2(OC(CO)C(O)C(O)C(O)2))C=C3(OC(=CC(C3=C(O)4)=O)C5(C=CC(O)=CC=5)))) RXN-14471 PYRROLINE-HYDROXY-CARBOXYLATE L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE C1(=NC(C([O-])=O)CC(O)1) C(=O)C(CC(C([O-])=O)[N+])O RXN-11456 CPD-824 CPD-12430 C(C(CCCNC(N)=[N+])=O)(=O)[O-] CC(CCNC(N)=[N+])C(C(=O)[O-])=O RXN66-241 NOREPINEPHRINE L-EPINEPHRINE C1(C=C(O)C(=CC=1C(C[N+])O)O) C[N+]CC(O)C1(C=CC(=C(C=1)O)O) RXN-11981 CPD-12949 CPD-12950 CC1(O)(CC2(O)([CH](C(=O)C1)C3(C(C(=O)C2)=C(O)C4(=C(C=3)C=CC=C(O)4)))) CC1(CC2(O)([CH](C(=O)C=1)C3(C(C(=O)C2)=C(O)C4(=C(C=3)C=CC=C(O)4)))) RXN-8782 CPD-15616 L-SORBOSONE C(O)C(=O)C(O)C(O)C(O)CO [CH](=O)C(C(C(C(CO)O)O)O)=O RXN-9167 2-OXOBUTANOATE CPD-9727 CCC(=O)C(=O)[O-] C(C(CCCO)=O)(=O)[O-] RXN-16543 CPD-17797 CPD-17798 CC=CC=CCCCCCCC(=O)[O-] CC=CC=CCCCCCCCO RXN-17467 CPD-18882 CPD-18873 CCCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-12238 CPD-13165 CPD-13166 CC1(OC(O)C(NC(C)=O)C(O)C(NC(C)=O)1) CC(O)C(NC(=O)C)[CH]1(OC(C(=O)[O-])(O)CC(O)C(NC(C)=O)1) 2.1.1.82-RXN 3457-TETRAHYDROXY-3-METHOXYFLAVONE 345-TRIHYDROXY-37-DIMETHOXYFLAVONE COC3(C(=O)C1(C(=CC([O-])=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)) COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)OC)) DIHYDROCOUMARIN-LIPASE-RXN DIHYDROCOUMARIN MELILOTATE C1(C=C2(C(=CC=1)OC(CC2)=O)) C(CCC1(C(=CC=CC=1)O))([O-])=O RXN-10721 3-HYDROXY-L-KYNURENINE CPD-11552 C([O-])(=O)C([N+])CC(=O)C1(=C(N)C(O)=CC=C1) C(=O)([O-])C(=O)CC(=O)C1(C=CC=C(O)C(N)=1) RXN-9010 CPD-9466 CPD-9465 C(CP([O-])(O)=O)O CC(O)CP(O)(=O)[O-] RXN-10826 CPD-11738 1-CARBOXYVINYL-CARBOXYPHOSPHONATE C(O)C(C([O-])=O)OP(=O)(C(=O)[O-])[O-] C=C(C([O-])=O)OP(=O)(C(=O)[O-])[O-] RXN-14657 CPD-15477 CPD-15476 COC1(C=CC(=CC=1)C2(OC3(=CC(OC)=C(OC)C(O)=C(C(=O)C=2)3))) COC1(C=CC(=CC=1)C2(OC3(C(O)=C(OC)C(OC)=C(O)C(C(=O)C=2)=3))) RXN-15233 CPD-14678 CPD-13952 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C([N+])C3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C(=O)C3))) DADPKIN-RXN DADP DATP C(C3(C(CC(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O))OP(OP([O-])([O-])=O)([O-])=O C(C3(C(CC(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O))OP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O RXN-11609 CIT CPD-12577 C(=O)([O-])CC(C(=O)[O-])(O)CC(=O)[O-] C([N+])COC(CC(C(=O)[O-])(O)CC(=O)[O-])=O RXN-11366 CPD-14467 CPD-14468 CC1(C[N+](C)[CH]2(CC4(C3(=C([CH](C(O)1)2)C=CC=C3NC=4)))) CC1(C[N+](C)[CH]2(CC4(C3(=C([CH](C(OC(C)=O)1)2)C=CC=C3NC=4)))) XMPXAN-RXN XANTHOSINE-5-PHOSPHATE XANTHOSINE C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N3(C=NC2(C(=O)NC(=O)NC=23))) C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(=O)NC=23))) 1.1.1.274-RXN CPD-377 25-DIDEHYDRO-D-GLUCONATE C(C(C(C(C(CO)O)O)O)=O)([O-])=O C(C(C(C(C(C([O-])=O)=O)O)O)=O)O RXN-11716 CPD-12677 CPD-12671 C(Cl)C1(C(O)C(O)C(OP([O-])(=O)[O-])O1) C(Cl)C(O)C(O)C(O)C=O RXN-8080 CPD-10333 CPD-7607 CC(C(=O)[O-])OP([O-])(=O)OCC(O)C(O)C(O)CN3(C1(C(C(=O)[N-]C(=O)N=1)=CC2(=CC=C(O)C=C23))) CC(C(=O)NC(C([O-])=O)CCC(=O)[O-])OP([O-])(=O)OCC(O)C(O)C(O)CN3(C1(C(C(=O)[N-]C(=O)N=1)=CC2(=CC=C(O)C=C23))) RXN-8727 CPD-8952 CPD-8956 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C5(=CC(OC(C4(C=C(O)C(O)=C(O)C=4))=O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C7(OC(C(OC(C3(=CC(O)=C(O)C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)=C3))=O)C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))C(OC(=O)C6(=CC(OC(C5(C=C(O)C(O)=C(O)C=5))=O)=C(O)C(O)=C6))7)OC(C8(C=C(O)C(O)=C(O)C=8))=O) RXN-16588 CPD-17885 CPD-17886 CC(=O)C4(N(C(C(=O)O)CC2(O)(C3(=C(N1(C(=O)C(C)(C)NC12))C=CC=C3)))C(=O)C5(=CC=CC=C(N=4)5)) CC(=O)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)NC23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) RXN-15886 CPD-17124 CPD-17123 CCC(C=C(C=CC(=O)C2(C(=O)NC(CC1(C=CC(O)=CC=1))C([O-])=2))C)C CCC(C=C(C=CC(=O)C1(C(=O)NC=C(C([O-])=1)C2(C=CC(O)=CC=2)))C)C RXN66-345 CPD66-26 CPD66-25 CC34(CC[CH]2([CH](CCC1(=CC(=O)CCC(CO)12))[CH](CCC(=O)3)4)) CC34(CC[CH]2([CH](CCC1(=CC(=O)CCC(C=O)12))[CH](CCC(=O)3)4)) RXN-779 CPD-724 CPD-634 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(O)[CH]1(CC(O)C(O)CC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)C(O)CC(C)1[CH]2CCC(C)34)))) RXN-14671 CPD-15467 CPD-15502 CC(C)=CCC1(C(O)=CC=C(C=1)CC(C(=O)[O-])=O) CC(C)=CCC1(C(O)=CC=C(C=1)C(C([O-])=O)O) RXN-9833 CPD-10598 CPD-10599 CC(=O)C1(C=CC(O)=CC=1) C([O-])(=O)CC(=O)C1(C=CC(O)=CC=1) RXN-9151 TRICHLOROETHENE CPD-9674 C(=C(Cl)Cl)Cl C(C([O-])=O)(Cl)Cl 1.14.13.95-RXN CPD-1087 CPD-7237 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)CC4(C(C)3CCC(=O)C=4)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)CC4(C(C)3CCC(=O)C=4)))) RXN-9482 CPD-10163 CPD-10165 CCCCCC(O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) CC(O)CCCC(O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) RXN-13808 CPD-14829 CPD-14830 C[N+]3([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))CC4(C=CC(=C(C(C=O)=4)OC)OC)) CN3([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))C(O)C4(C=CC(=C(C(C=O)=4)OC)OC)) RXN-10641 CPD-11441 CPD-11442 CC3(CC[CH]1(C(C)(C)CC2(C)(CC[CH](C(O)12)3))) CC2(CC(OC(C)=O)[CH]1(C(O)(C(C=O)(C)CC(C)(C)1)[CH](C=O)2)) RXN-10614 L-THYROXINE CPD-11407 C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C2(C(I)=C(OC1(C=C(C(OS(=O)(=O)[O-])=C(C=1)I)I))C(=CC=2CC(C(=O)[O-])[N+])I) RXN-9310 CPD-9924 CPD-9923 C=C(C(=O)[O-])OC1(CC=C(C(=O)CCC(=O)[O-])C(C(O)1)C(=O)[O-]) C1(=CC(O)C(C(=O)[O-])C(=C1)C(=O)CCC(=O)[O-]) RXN0-703 3-KETO-L-GULONATE CPD-334 C(O)C(O)C(O)C(=O)C(O)C(=O)[O-] C(C(C(C(C(C([O-])=O)=O)=O)O)O)O RXN-15603 CPD-16839 CPD-12804 CC(C)C2(=C1(C(C(C(C)[CH]3(C(=CC1(C(C2)O)C)C(COC)CC3))O)OC4(C(O)C(O)C(O)C(CO)O4))) C=CC(C)(C)OCC1(C(C(C(O)C(O1)OC2(C(C(C)[CH]4(C(=CC3(C2=C(C(C)C)CC(O)3)C)C(COC)CC4))O))O)O) RXN-8407 CPD-8225 CARBON-MONOXIDE C(Cl)Cl [C-]#[O+] RXN-11344 CPD-12305 CPD-12306 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)[O-])=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC([N+])C([O-])=O)C(NC(C)C(=O)[O-])=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C RXN-11391 CPD-12351 CPD-12355 CC12(C(CCC3(OC1=O)([CH]2C(C46(CC(CC[CH]34)C5(OC5)(C6)))C([O-])=O))O) CC12(C(CCC3(OC1=O)([CH]2C(C45(CC(CC[CH]34)C(O)(C5)CO))C([O-])=O))O) RXN-11449 CPDQT-274 CPD-12422 C(O)CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) COC2(=C(O)C(OC)=CC(C=CC(OCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1))=O)=C2) DGDPKIN-RXN DGDP DGTP C(OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) RXN-9988 N-ACETYL-D-MANNOSAMINE-6P N-ACETYL-NEURAMINATE-9P CC(=O)NC1(C(O)OC(COP([O-])(=O)[O-])C(O)C(O)1) CC(=O)NC1(C(CC(C([O-])=O)(O)O[CH]1C(O)C(O)COP([O-])([O-])=O)O) RXN-12138 LINOLENIC_ACID CPD-13090 CCC=CCC=CCC=CCCCCCCCC(=O)[O-] CCC=CCC1(OC1CC=CCCCCCCCC(=O)[O-]) RXN-8289 CPD1F-453 CPD-8067 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C5(C(C4(OC1(C=C(C=C(C=1C(C(OC2(C(C(C(O)C(O2)CO)O)OC3(C(C(C(O)C(O3)CO)O)O)))=4)=O)O)[O-])))=CC=C(C=5)O) RXN-16493 P-HYDROXY-PHENYLPYRUVATE CPD-17726 C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) C([O-])(=O)CC(C([O-])=O)(CC1(=CC=C(C=C1)O))O RXN-12444 FMNH2 FMN CC2(=CC1(NC3(C(=O)NC(=O)NC(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)=3))) CC2(=CC1(N=C3(C(=O)[N-]C(=O)N=C(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)3))) RXN-17164 CPD-18555 CPD-18556 C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(C=O)=CC3))) C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(C([O-])=O)=CC3))) R107-RXN CPD-87 CPD-2542 C(C=O)=C(C=C(O)C([O-])=O)C(=O)[O-] C(=O)([O-])C1(C=C(C([O-])=O)OC(O)C=1) RXN-7800 CPD-7100 2K-4CH3-PENTANOATE CC(C(C(=O)[O-])C(=O)C(=O)[O-])C CC(C)CC(C([O-])=O)=O RXN-5002 NARINGENIN-7-O-BETA-D-GLUCOSIDE NARINGIN C1(=CC(O)=CC=C1C2(CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) CC5(OC(OC4(C(O)C(O)C(CO)OC(OC1(=CC(O)=C2(C(=O)CC(OC(=C1)2)C3(C=CC(O)=CC=3))))4))C(O)C(O)C(O)5) RXN-8538 CPD-8728 CPD-8729 C=CC1(C)(CC2(=CCC3(C(C)(C=O)CCCC(C)(C(CC1)2)3))) C=CC1(C)(CC2(=CCC3(C(C)(C(=O)[O-])CCCC(C)([CH](CC1)2)3))) RXN-8154 CPD-7726 CPD-7725 CC(C=CC1(C2(CC(CC1(C)OC2)O)(C))O)=CC([O-])=O CC(C=CC1(C2(CC(CC1(C)OC2)=O)(C))O)=CC([O-])=O 2.7.7.15-RXN PHOSPHORYL-CHOLINE CDP-CHOLINE C[N+](CCOP([O-])([O-])=O)(C)C C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OCC1(OC(C(O)C(O)1)N2(C=CC(=NC2=O)N)) RXN-15878 HYDROXY-METHYL-BUTENYL-DIP 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE CC(CO)=CCOP(OP([O-])(=O)[O-])(=O)[O-] CC1(CO)(OP(=O)([O-])OP(=O)([O-])OCC(O)1) RXN-15792 CPD-17015 CPD-17016 C(=O)C(O)C(O)C(O)C(O)C(O)C(O)COP([O-])(=O)[O-] C(OP([O-])([O-])=O)C(O)C(O)C1(C(O)C(O)C(O)C(O)O1) 1.14.13.57-RXN DIHYDROCHELIRUBINE 12-HYDROXYDIHYDROCHELIRUBINE C2(C5(=C6(OCOC(=CC(OC)=C(C1(C=CC3(C=C4(OCOC(=CC(C=1N(C)2)=3)4))))5)6))) C2(C5(=C6(OCOC(=CC(OC)=C(C1(=CC(O)=C3(C=C4(OCOC(=CC(=C1N(C)2)3)4))))5)6))) CARNITINE-O-ACETYLTRANSFERASE-RXN CARNITINE O-ACETYLCARNITINE C(C(O)CC(=O)[O-])[N+](C)(C)C CC(=O)OC(C[N+](C)(C)C)CC(=O)[O-] RXN-10081 CPD-10823 CPD-10656 CC1(CC([O-])=O)(C=CC(=O)O1) CC(C=CC([O-])=O)=CC([O-])=O RXN-11737 L-CYSTEATE CPD-380 C(C([N+])C(=O)[O-])S(=O)(=O)[O-] C(=O)([O-])C(=O)CS(=O)(=O)[O-] RXN-8971 CPD-9413 CPD-9410 CC1(=CCCC(C)=CCC(C(C(=O)[O-])=C)CC1) CC2(=CCCC(C)=CC1(OC(=O)C(=C)C1CC2)) RXN-15496 CPD-16738 CPD-16740 CC(C)=CCCC1(C)([CH](O)CCC2(C)([CH]1CC[CH]3(C(C)2C4(=C(C3)C5(=C(N4)C=CC=C5))))) CC1(OC1CCC2(C)([CH](O)CCC3(C)([CH]2CC[CH]4(C(C)3C5(=C(C4)C6(=C(N5)C=CC=C6))))))(C) RXN-7654 CPD-3061 CPD-6996 C1(C=C(C=CC=1C3(OC2(=CC(=CC=C2C(C3)=O)O)))O) C3(C(C2(OC1(=CC(=C(C=C1C(C2)=O)O)O)))=CC=C(C=3)O) RXN-15978 CPD-8668 CPD-8669 CC2(=C(C=O)C(C)(C)CC(OC1(C(C(C(C(O1)CO)O)O)O))C2) CC1(=C(C=O)C(C)(C)CC=C1) RXN66-547 CPD66-69 CPD66-58 CCC(O)C=CC=CCC=CCC=CC=CC(OO)CCCC(=O)[O-] CCC(O)C=CC=CCC=CCC=CC=CC(O)CCCC(=O)[O-] RXN-13969 CPD1F-766 CPD-15005 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=CC=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-7759 CPD-7073 CPD-7075 COC4(=C(C=C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)OC3(OC(C(C(C3O)O)O)CO))))C=C4)O) CC1(OC(C(O)C(O)C(O)1)OCC2(C(O)C(O)C(O)C(O2)OC5(C=C(O)C4(C(=O)CC(C3(C=CC(OC)=C(O)C=3))OC=4C=5)))) RXN-15778 CPD-16994 CPD-17008 CCCCCC(C(C)=O)C[CH]=O CCCCCC1(CC[N+]=C(C)1) RXN-7251 CPD-6747 D-MYO-INOSITOL-1-MONOPHOSPHATE C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)C(O)1) C1(O)(C(O)C(O)C(OP([O-])(=O)[O-])C(O)C(O)1) RXN-13641 CPD1F-129 CPD-14646 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1))=CC=CC=C(C=CC=C(C=CC2(=C(CCCC2(C)C)C))C)C RXN0-5121 CPD0-932 CPD0-933 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC7(C([O-])=O)(OC(C(O)CO)C(OC5(OC(C(CO)O)C(C(OC4(OC(C(CO)O)C(C(OC3(C(C(C(C(CO)O3)O)O)O))C4O)O))C5O)O))C(OC6(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C6))C7))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC7(C([O-])=O)(OC(C(O)CO)C(OC5(OC(C(CO)O)C(C(OC4(OC(C(CO)O)C(C(OC3(C(C(C(C(CO)O3)O)O)O))C4O)O))C5O)OP([O-])(=O)[O-]))C(OC6(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C6))C7))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC RXN-12052 CPD-13019 CPD-11405 C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC=C(O)C=C2)) C([N+])CC1(=CC=C(C(I)=C1)OC2(C=CC(O)=CC=2)) RXN-13550 CPD-8215 QUESTIN CC1(C=C3(C(=C(C=1)O)C(C2(C(=CC(=CC=2O)[O-])C3=O))=O)) CC3(C=C(C1(=C(C(C2(=C(C(=O)1)C(=CC(=C2)[O-])OC))=O)C=3))O) RXN-8238 CPD-7971 CPD-7972 CC(C=CC=C(C=CC([O-])=O)C)=CC=CC=C(C=CC=C(C=CC([O-])=O)C)C CC(C=CC=C(C=CC([O-])=O)C)=CC=CC=C(C=CC=C(C=CC(OC)=O)C)C LINB1-RXN CPD-15 245-DNOL C1(=C(C(C=C(Cl)C(Cl)1)Cl)Cl) C1(C(Cl)C(Cl)=CC(C(Cl)=1)O) RXN-16242 CPD-10786 CPD-17489 CCCCCCCCCC(=O)C(O)CC CCCCCCCCCC(=O)C(=O)CC 1.14.13.70-RXN OBTUSIFOLIOL ALPHA-METHYL-5-ALPHA-ERGOSTA CC(C)C(=C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC=C4(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) 3.4.13.22-RXN D-ALA-D-ALA D-ALANINE CC([N+])C(=O)NC(C)C([O-])=O CC([N+])C([O-])=O RXN-13119 CPD-14123 CPD-10151 C1(C([N+])C(O)C(O)C(O)C(=O)1) C1(C([N+])C(O)C(O)C(O)C([N+])1) RXN-8023 CPD-12321 CPD-7408 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C RXN-15852 CPD-17100 CPD-17102 [CH](=O)C1(OC([CH]=O)=CC=1) C(O)(O)C1(OC([CH]=O)=CC=1) RXN-8492 CPD-8658 CPD-8675 C(C=C1(CC([N+]C(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)OC5(C(C(C(C(O5)C([O-])=O)O)O)O))))C([O-])=O) C(C=C1(CC([N+]C(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)OC5(C(C(C(C(O5)C([O-])=O)O)O)OC(C=CC6(C=CC(=CC=6)O))=O))))C([O-])=O) RXN-7704 CPD-479 CPD-7036 CSCCC(C([O-])=O)=O CSCCC=O RXN-13934 CPD-13511 CPD-14948 COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)O)) COC3(=CC(O)=C2(C(=O)C(O)=C(C1(C=C(O)C(OC)=CC=1))OC2=C3)) RXN-15478 CPD-16722 CPD-633 [CH](=O)C1(=CC(=CC=C(O)1)O) C(=O)([O-])C1(=C(O)C=CC(O)=C1) GLYCERATE-DEHYDROGENASE-RXN GLYCERATE OH-PYR C(=O)([O-])C(O)CO C(C(=O)C([O-])=O)O RXN-15252 CPD-144 CPD-146 C(O[N+](=O)[O-])C(O[N+](=O)[O-])CO C(O)C(O[N+]([O-])=O)CO RXN66-13 CPD-8608 CPD-8609 CC(C)CCCC([CH]4(C1(C)(C(C=O)(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)(C(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))=CC4)))C RXN-8771 FMNH2 DIMETHYLBENZIMIDAZOLE CC2(=CC1(NC3(C(=O)NC(=O)NC(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)=3))) CC2(C(C)=CC1(=C(N=CN1)C=2)) RXN-15912 CPD-17143 CPD-15531 C2(N(C1(C(O)C(O)C(O1)COP([O-])([O-])=O))C(=O)N=C(N)C(CO)=2) C1(=C(CO)C(N)=NC(=O)N1) RXN-11413 CPD-13028 CPD-12386 C(=NO)CC1(=CNC2(C=CC=CC1=2)) C(#N=O)CC1(=CNC2(C=CC=CC1=2)) KDPGALDOL-RXN 2-KETO-3-DEOXY-6-P-GLUCONATE GAP C(=O)([O-])C(=O)CC(O)C(O)COP([O-])(=O)[O-] [CH](=O)C(O)COP(=O)([O-])[O-] RXN-11080 CPD-12040 CPD-12041 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OC1(OC(CO)C(O)C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OC1(OC(CO)C(O)C(=O)1) RXN-2462 CPD-184 4-OXALOMESACONATE C1(OC(=CC(=C1)C([O-])=O)C([O-])=O)(=O) C(=O)([O-])C=C(CC(C([O-])=O)=O)C([O-])=O GALLATE-1-BETA-GLUCOSYLTRANSFERASE-RXN CPD-183 1-O-GALLOYL-BETA-D-GLUCOSE C([O-])(=O)C1(C=C(C(=C(C=1)O)O)O) C1(C(O)=C(O)C(O)=CC=1C(=O)OC2(OC(CO)C(O)C(O)C(O)2)) RXN-17592 CPD-19029 CPD-19028 C=CC(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)(CO)C C=CC1(C)(OC1) 1.13.11.6-RXN 3-HYDROXY-ANTHRANILATE 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI C1(C=C(C(N)=C(O)C=1)C([O-])=O) C(=O)([O-])C(=C(C([O-])=O)N)C=C[CH]=O RXN-16411 CPD-7853 CPD-17651 CC(C=CC=C(C=CC1(C(CCC(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) RXN-16974 CPD-18294 3-4-DIHYDROXYBENZOATE C(=O)([O-])C1(C=CC(=C(C(=O)[O-])C=1)O) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] 1.14.13.93-RXN CPD-693 CPD-7234 CC(=CC([O-])=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O CC(=CC([O-])=O)C=CC1(O)(C(CO)(C)CC(=O)C=C(C)1) RXN-11971 GERANIAL CPD-7969 CC(C)=CCCC(=C[CH]=O)C CC(=CCCC(C)=O)C RXN-11640 DAIDZEIN CPD-12609 C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) C3(C(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=CC=C(C=3)O) RXN-17696 CPD-19109 CPD-12873 C1(=CC2(NC3(C=CC=CC(NC(C=C1)=2)=3))) C1(=CC=C2(N=C3(C=CC=CC(=NC(=C1)2)3))) RXN-12676 CPD-9445 CPD-14450 CC(=CC1(C(COP(=O)([O-])OP(=O)([O-])[O-])C1(C)C))C CC(=CC4(C(C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)C4(C)C))C RXN-17034 CPD-18385 CPD-18408 CC1(CCC(O)(C)C=C1)C3(C)(CC(O)C(O)C2(OC2)3) CC2(CCC1(C)(C4(CC(O)C(OC1C=2)C3(OC3)4)(C))) RXN0-5304 CPD0-1110 CPD0-1108 C1(OC(C(C(C1O)O)O)O) C(C1(C(O)C(O)C(O)O1))O RXN66-313 CPD-4577 CPD-4578 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C([O-])=O)(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)C(=O)CCC(C)1C=2CCC(C)34)))) RXN-11420 CPD-12383 CPD-12384 C1(C=CC(CC#N=O)=CC=1) C(SC(CC1(C=CC=CC=1))=NO)C(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC(=O)[O-] GAPOXNPHOSPHN-RXN GAP DPG [CH](=O)C(O)COP(=O)([O-])[O-] C(C(O)C(OP(=O)([O-])[O-])=O)OP(=O)([O-])[O-] RXNQT-4172 CPDQT-29 CPDQT-34 CSCCCCCCC(=O)C([O-])=O CSCCCCCCC(O)(CC(=O)[O-])C(=O)[O-] R13-RXN CPD-54 CPD-60 C1(NC(N)=C[N+]=1) C1(NC(CN=1)=O) RXN-7933 CPD-7224 L-CITRULLINE CC(=O)NC(C([O-])=O)CCCNC(=O)N C(NC(N)=O)CCC([N+])C(=O)[O-] RXN-11526 CPD-12491 CPD-12490 C(SO)C1(=CC=CC=C1) C(=[S+][O-])C1(=CC=CC=C1) RXN-8316 CPD-2183 CPD-8086 CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O RXN-15543 CPD-16782 CPD-16781 C[N+]5(C3(C2(=C(C=C1(OCOC1=C2))C=CC=3C4(=C(C(OC)=C(OC)C=C4)C=5)))) CN5(C3(C2(=C(C=C1(OCOC1=C2))C=CC=3C4(=C(C(OC)=C(OC)C=C4)C5)))) RXN-14327 CPD-15217 CPD-15218 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC=C2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C4(O)(CC5(C1)(C([CH]6(C3(C(=O)OC(CC2(OC23))([CH](CC4)5)6)(C)))C([O-])=O))) RXN-4732 CPD-4609 CPD-4611 C1(N=C(C2(=C(N=1)N=CN2))NCC3(=CC=CO3)) C(C1(OC(C(C(C1O)O)O)N3(C2(N=CN=C(C=2N=C3)NCC4(=CC=CO4)))))O RXN-2161 CPD-1863 1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)) CON1(C3(C=CC=CC(C(=C1)CC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2))=3)) RXN-5501 CPD-3161 CPD-5421 C1(C=C(O)C=CC=1C3(C(C2(C(=CC(O)=CC(O)=2)OC(O)3))=O)) COC3(=CC=C(C1(C(O)OC2(C(C(=O)1)=C(O)C=C([O-])C=2)))C=C3) RXN-8183 DIHYDROMACARPINE CPD-7848 C2(C5(=C6(OCOC(=CC(OC)=C(C1(=CC(OC)=C3(C=C4(OCOC(=CC(=C1N(C)2)3)4))))5)6))) C[N+]4(C1(C6(=C(C(OC)=CC=1C3(=C(C2(=C(OCO2)C=C3OC))C=4))C=C5(C(OCO5)=C6)))) RXN-14870 CPD-15801 CPD-15798 COC1(=CC(=CC=C1O)CC2(C3(C=C(C(=CC(CC[N+]2)=3)OC)OC))) COC3(=C(OC)C=CC(CC1([N+]CCC2(C1=CC(=C(OC)C=2)OC)))=C3) RXN-9082 ISOORIENTIN CPD-9587 C1(C=C(C(=CC=1C4(=CC(C2(=C(C=C(C(=C2O)C3(C(C(C(C(CO)O3)O)O)O))[O-])O4))=O))O)O) CC1(C(O)C(O)C(O)C(O1)OC5(C(C4(=C(O)C3(=C(OC(C2(=CC=C(O)C(O)=C2))=CC3=O)C=C([O-])4)))OC(CO)C(O)C(O)5)) RXN-10616 CPD-11403 CPD-11409 C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC3(=CC(I)=C(OC2(OC(C([O-])=O)C(O)C(O)C(O)2))C(I)=C3)) RXN-15555 THMPT CPD-10789 CC([CH]1(C(C)NC2(=C(N1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) RXN-16236 CPD-17479 CPD-17482 C5(C=C4(C(=O)[CH](C3(OC2(C=C[CH](OC1(C(C(C(O)C(O1)CO)O)O))C=C2)3))OC4=CC(O)=5)) C(OC2(C=CC(OC1(C(C(C(O)C(O1)CO)O)O))=CC=2))=C3(OC4(C(C(=O)3)=CC=C(O)C=4)) R462-RXN ATRAZINE CPD-805 CCNC1(=NC(Cl)=NC(=N1)NC(C)C) CCNC1(N=C(N=C(N=1)N)Cl) LIPOXYGENASE-RXN LINOLEIC_ACID 13-HYDROPEROXYOCTADECA-911-DIENOATE CCCCCC=CCC=CCCCCCCCC([O-])=O CCCCCC(C=CC=CCCCCCCCC(=O)[O-])OO 2.1.1.117-RXN S-SCOULERINE S-TETRAHYDROCOLUMBAMINE C1(N4([CH](C2(=C(C1)C=C(C(=C2)O)OC))CC3(=C(C(=C(OC)C=C3)O)C4))) C2(CC1(C=C(OC)C(O)=CC=1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))) RXN-10133 CPD-10896 CPD-10895 C(=O)([O-])COC1(C=C(Cl)C(Cl)=CC(Cl)=1) C1(=C(Cl)C(Cl)=CC([O-])=C(Cl)1) ASPCARBTRANS-RXN CARBAMOYL-P CARBAMYUL-L-ASPARTATE C(=O)(N)OP(=O)([O-])[O-] C(=O)([O-])CC(NC(N)=O)C([O-])=O RXN-17430 CPD-18841 CPD-18842 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(CC)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) RXN0-5227 CPD0-1082 L-ALA-GAMMA-D-GLU-DAP CC([N+])C(=O)NC(CCC(=O)NC(C(NC(C)C([O-])=O)=O)CCCC([N+])C(=O)[O-])C(=O)[O-] CC([N+])C(=O)NC(CCC(=O)NC(C([O-])=O)CCCC([N+])C(=O)[O-])C(=O)[O-] RXN-13950 CPD1F-453 CPD-14976 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(O)C(O)4))(=O)C=CC5(C=CC(O)=CC=5) RXN-7760 CPD-7073 CPD-7074 COC4(=C(C=C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)OC3(OC(C(C(C3O)O)O)CO))))C=C4)O) CC5(OC(OC1(C(C(C(OC1OC2(C=C3(OC(CC(C(=C(C=2)O)3)=O)C4(C=C(C(=CC=4)OC)O))))CO)O)O))C(C(C5O)O)O) RXN-3181 INDOLE_ACETATE_AUXIN 2-OXINDOLE-3-ACETIC-ACID C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C(CC2(C(=O)NC1(=CC=CC=C12)))([O-])=O RXN-12828 CPD-4721 CPD-4741 C=C(C2(CC1(C(CC(C=C1C)=O)C)CC2))C C=C(C2(CC1(C(CC(C=C1CO)=O)C)CC2))C RXN-17444 CPD-18846 CPD-18861 CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-12073 CPD-10796 CPD0-2184 C(C=CC1(C(O)=C(O)C=CC=1))(=O)[O-] C([O-])(=O)C=CC(=O)C=CC=C(C([O-])=O)O SUCCGLUALDDEHYD-RXN CPD-822 N2-SUCCINYLGLUTAMATE C(CCC(NC(CCC(=O)[O-])=O)C(=O)[O-])=O C(CCC(=O)[O-])(NC(CCC(=O)[O-])C(=O)[O-])=O RXN-7597 7-METHYLXANTHOSINE 7-METHYLXANTHINE CN2(C1(C(=O)NC(=O)[N-]C=1[N+](=C2)C3(C(O)C(C(CO)O3)O))) CN1(C=NC2(NC(=O)NC(=O)C1=2)) RXN-11305 DIHYDROXY-ACETONE-PHOSPHATE CPD-12266 C(C(=O)CO)OP([O-])([O-])=O C(O)C([N+])COP(=O)([O-])[O-] RXN-12875 L-THREONATE TARTRATE C(C(C(C(=O)[O-])O)O)O C(C(C(C([O-])=O)O)O)([O-])=O RXN-8471 CPD-8662 CPD-8663 CC(=CC=CC=C(C)C=CC=C(C)C(=O)[O-])C=CC=C(C)C(=O)[O-] CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)C=CC=C(C)C(=O)OC1(OC(C(C(C1O)O)O)CO) RXN-15327 CPD1F-766 CPD-16541 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C1(C=C(O)C=CC=1C=CC(=O)OCC5(OC(OC3(C(=[O+]C2(C(=C([O-])C=C([O-])C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(O)C(O)C(O)5)) RXN-11782 L-PANTOATE CPD-12760 CC(C)(CO)C(C([O-])=O)O CC(C)(COP([O-])(=O)[O-])C(C([O-])=O)O 2.1.1.142-RXN CYCLOARTENOL 24R-24-METHYLCYCLOARTA-825-DIEN-3-BET CC(C)=CCCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) C=C(C)C(C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) L-ARABINOKINASE-RXN BETA-L-ARABINOSE CPD-1825 C1(C(C(C(C(O1)O)O)O)O) C1(OC(C(C(C1O)O)O)OP([O-])([O-])=O) RXN-15806 CPD-17068 CPD-17069 CC4(C(CCC(=O)[O-])=C8(N5([Fe--]26([N+]1(C(C(CCC([O-])=O)=C(C)C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC7(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=CC=45)[N+]6=7)))=C8))))) CC4(C(CCC(=O)[O-])=C8(N5([Fe--]26([N+]1(C(C(CCC([O-])=O)=C(C)C=1C=C3(C(C)(CC(=O)[O-])C(=O)C(N23)=CC7(C(C)(CC(=O)[O-])C(=O)C(=CC=45)[N+]6=7)))=C8))))) RXN-2762 2-METHYL-6-SOLANYL-14-BENZOQUINONE CPD-12829 CC(=CCCC(C)=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCC1(=C(O)C(C)=CC(O)=C1))C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(C)=CCCC(C)=CCC1(=CC(=C(C(=C1O)C)C)O))C)C)C RXN-2502 110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE 3-2-CARBOXYPHENYLCATECHOL C3(=CC=C1(C(C2(=CC=CC(O)C(C(=O)1)(O)2))=C3)) C1(C=C(C(=CC=1)C(=O)[O-])C2(=CC=CC(=C(O)2)O)) RXN-11472 CPD-12451 CPD-12452 CC(CCC(=O)[O-])[CH]2(CC[CH]3([CH]4(C(O)C[CH]1(CC(O)CCC(C)1[CH](CC(O)C(C)23)4)))) CC(CCC(=O)[O-])[CH]2(CC[CH]3([CH]4(C(O)C[CH]1(CC(=O)CCC(C)1[CH](CC(O)C(C)23)4)))) RXN-10933 CPD-10740 CPD-11917 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OC1(C(O)C(OP([O-])(=O)[O-])C(O)C(O)C(O)1))([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C RXN-6742 CPD-6483 CPD-6484 C=CCC1(C=CC(=CC=1)O) C=CCC1(C=CC(=CC=1)OC) R424-RXN CPD-745 CPD-746 C2(C3(CC1(C(=O)OC(CC(C1)2)C3))) C1(C3(C(=O)OC2(CC(CC1C2)(O)C3))) RXN-11012 CPD-11972 CPD-11968 C([N+])C(O)CCN(O)C(=O)CCC(=O)NCC(O)CCN(O)C(=O)CCC(=O)[O-] C1(N(O)C(=O)CCC(=O)NCC(O)CCN(O)C(=O)CCC(=O)NCC(O)C1) RXN-8952 CPD-9376 CPD-9377 C(C1(CC[CH]2(N1C(C2)=O)))([O-])=O C(C1(=CC[CH]2(N1C(C2)=O)))([O-])=O MCHMBARK-RXN CPD-11 CPD-22 CC3(NC1(N=C(N)NC(=O)C=1[N+]2(=CN(C(C)[CH]23)C5(=CC=C(CC(C(C(COC4(C(C(C(COP([O-])(=O)OC(C(NC(CCC(=O)[O-])C([O-])=O)=O)CCC([O-])=O)O4)O)O))O)O)O)C=C5)))) CC([CH]1(C(C)NC2(=C(N(C=O)1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C(NC(CCC(=O)[O-])C([O-])=O)=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) RXN0-882 HYDROXY-METHYL-BUTENYL-DIP 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE CC(CO)=CCOP(OP([O-])(=O)[O-])(=O)[O-] CC1(CO)(OP(=O)([O-])OP(=O)([O-])OCC(O)1) RXN-7065 CPD-6623 CPD-6625 COC4(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)CO)O)O)O))OC))=O)O)=CC=C(OC3(OC(C(C(C3O)O)O)CO))4) COC5(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(OC4(OC(C(C(C4O)O)O)CO))5) RXN-13875 CPD-14856 CPD-14887 COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) COC4(C(O)=C3(C(=O)C(=C(C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C(OC)=CC=2))OC3=CC(OC)=4)OC)) RXN-11887 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL CPD-8646 CC(C)=CCCC(C)[CH]1(CC[CH]3(C(C)1CC[CH]2(C4(C)([CH](CC=C23)CC(O)CC4)))) CC(C)=CCCC(C)[CH]1(CC[CH]3(C(C)1CC[CH]2(C4(C)(C(=CC=C23)CC(O)CC4)))) RXN-25 HOMO-SER L-CANALINE C(CO)C([N+])C([O-])=O C(CC([N+])C(=O)[O-])ON RXN-6549 CPD-6227 CPD-6228 C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C)([CH](CC2)3)4)C(=O)[O-]))C=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) AMVAL-RXN 5-ACETAMIDOVALERATE 5-AMINOPENTANOATE CC(NCCCCC([O-])=O)=O C(CC[N+])CC(=O)[O-] RXN-4222 CPD-706 CPD-4141 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)=C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-16953 CPD-18276 CPD-18278 CC1(C=CC(CO)=CC=1O) CC1(C=CC(C=O)=CC=1O) RXN-9769 CPD-10437 CPD-3746 CS(=O)(=O)C CS(=O)(=O)[O-] RXN-16924 CPD-18242 CPD-18243 CC3(OC2(C(=C(O)C1(=C(O)C=C(OC)C=C1C=2))C(=O)C=3)) CC3(OC2(C(=C(O)C1(=C(O)C=C(OC)C(O)=C1C=2))C(=O)C=3)) RXN-13633 CPD-14633 CPD-14634 CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(OC)C(OC)C(O)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(OC)C(OC)C(OC)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) RXN-15933 CPD-17165 CPD-17164 CC(C)CC([N+])C(=O)NC(C(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)))C(C)CCNC(=[N+])N CC(C)CC([N+])C(=O)NC(C(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)))C(C)CCN(C)C(=[N+])N RXN-8271 CPD1F-437 CPD-8033 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(C5(OC(OC1(C=C2(OC(=C(C(C(=C(C=1)O)2)=O)OC3(C(C(C(C(O3)CO)O)O)O))C4(C=C(C(=CC=4)O)O))))C(C(C5O)O)O))O RXN-8892 CLAVAMINATE CPD-9260 [CH]12(N(C(=O)C1)C(C([O-])=O)C(=CC[N+])O2) C(=O)C=C2(O[CH]1(N(C(=O)C1)C(C([O-])=O)2)) GLYCOLATEDEHYDRO-RXN GLYCOLLATE GLYOX C(C(=O)[O-])O [CH](C(=O)[O-])=O RXN-11129 CPD-12098 CPD-12096 CC(O)C1(NC(C(NC(=O)C(CCCN(C=O)O)NC(=O)C(CCCCNC(=O)1)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(NC(C(CO)NC(C3(CCN=C(C(NC(CCC(C(=O)[O-])[N+])=O)CC2(=CC=C(O)C=C2))N3))=O)=O)CCCNC(=[N+])N)C(C)O)=O) CC(O)C1(NC(C(NC(=O)C(CCCN(C=O)O)NC(=O)C(CCCCNC(=O)1)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(NC(C(CO)NC(C4(CCN=C3(C(NC(CCC(C([O-])=O)[N+])=O)=CC2(=CC(O)=C(O)C=C2N34))))=O)=O)CCCNC(=[N+])N)C(C)O)=O) SYDDEHYD-RXN 4-SULFOBENZALDEHYDE CPD-257 C(C1(C=CC(S([O-])(=O)=O)=CC=1))=O C([O-])(=O)C1(C=CC(=CC=1)S([O-])(=O)=O) RXN-15533 CPD-9410 CPD-16771 CC2(=CCCC(C)=CC1(OC(=O)C(=C)C1CC2)) CC2(=CCC(O)C(C)=CC1(OC(=O)C(=C)C1CC2)) RXN-8687 CPD-8914 CPD-8915 C[N+]CC1(C2(C(NC=1)=CC=CC=2)) C[N+](CC1(C2(C(NC=1)=CC=CC=2)))C RXN-5161 CPD-4941 CPD-1090 C=C(C1(CCC(CC1=O)C))C C=C(C1(CCC(=CC1=O)C))C GALLATE-DECARBOXYLASE-RXN CPD-183 PYROGALLOL C([O-])(=O)C1(C=C(C(=C(C=1)O)O)O) C1(C=C(O)C(O)=C(C=1)O) RXN-9411 CPD-10055 CPD-10058 C=C(C1(CC(C(CC1)(O)C)O))C C=C(C1(CCC(O)(C)C(=O)C1))C RXN-11545 CPD-12479 3-METHYLXANTHINE CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2)) CN1(C(NC(C2(=C1N=CN2))=O)=O) RXN-8106 DIHYDROMETHANOPHENAZINE CPD-7323 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCOC3(=CC2(NC1(=CC=CC=C1NC=2C=C3))) CC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(CCOC2(=CC1(N=C3(C(=NC=1C=C2)C=CC=C3))))C)C)C 2.7.1.134-RXN CPD-178 CPD-1107 C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-16811 CPD-18128 CPD-18129 [CH](=O)C=CC1(=CC(=O)OC(C([O-])=O)=C1) C(O)C=CC1(=CC(=O)OC(C([O-])=O)=C1) RXN-11174 SHIKIMATE 3-DEHYDRO-SHIKIMATE C1(=C(CC(C(O)C(O)1)O)C(=O)[O-]) C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) RXN-13250 CPD-14241 CPD-14243 CCC=CCC=CCC=CCC=CCCC(=O)C(CC=CCC=CCC=CCC=CCC)C(=O)[O-] CCC=CCC=CCC=CCC=CCCC(CCC=CCC=CCC=CCC=CCC)=O RXN-11518 7-METHYLXANTHINE XANTHINE CN1(C=NC2(NC(=O)NC(=O)C1=2)) C12(NC(=O)NC(C=1N=CN2)=O) RXN-3443 GAP G3P [CH](=O)C(O)COP(=O)([O-])[O-] C(OP(=O)([O-])[O-])C(O)C(=O)[O-] RXN-10846 CPD-11755 CPD-11756 C6(=CC5(C4(=C(C2(NC1(C(Cl)=CC=CC=1C=2C3(=C(C(=O)NC(=O)3)4))))NC=5C(Cl)=C6))) C1(C=C(C5(=C(C=1)C4(C2(C(NC(C=2C6(C3(C=CC=C(C=3N(C(C=4N5)=6)C7(C(C(C(C(CO)O7)O)O)O))Cl)))=O)=O))))Cl) RXN-16210 CPD-10216 CPD-17454 CC2(OC(C)=C(OC1(C(O)C(O)C(O)C(CO)O1))C(=O)2) CC2(OC(C)=C(OC1(C(O)C(O)C(O)C(COC(=O)CC([O-])=O)O1))C(=O)2) RXN-9169 OXOPENTENOATE CPD-9734 C=CCC(=O)C(=O)[O-] C=C=CC(=O)C(=O)[O-] RXN-13390 CPD-14360 CPD-13965 CC(=O)C1(=C(O)C(O)[CH]2(C(O)(C(=O)1)C(O)=C3(C(=C2)C=C4(C(=C(O)3)C(O)=CC(O)=C4)))) CC(=O)C1(C(=O)C2(O)([CH](C(OC)C=1O)CC4(=C(C(=O)2)C(O)=C3(C(O)=CC(O)=CC3=C4)))) R312-RXN EPYRIDALDOX 3-CYANOPYRIDINE C1(C(C=NO)=CC=CN=1) C(C1(=CN=CC=C1))#N RXN-3422 5-HYDROXY-FERULIC-ACID SINAPATE COC1(C=C(C=CC([O-])=O)C=C(O)C(O)=1) COC1(C=C(C=C(OC)C(O)=1)C=CC([O-])=O) RXN-16545 CPD-17799 CPD-17800 CC3(C1(OC2(C=C(OC)C=C(O)C(C(=O)1)=2))C(OC)=CC(=O)C=3) CC3(C1(OC2(C=C(OC)C=C(OC)C(C(=O)1)=2))C(OC)=CC(=O)C=3) RXN-11938 CPD-12914 CPD-12915 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C([O-])=O)C(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-11983 CPD-12951 CPD-12952 CC1(=CC2(=C(C(O)=C1)C3(C(C(O)=C2)=C(O)C4(=C(C(O)=3)C=CC=C(O)4)))) CC1(=CC2(C(C(O)=C1)=C3(C(=C(O)C=2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) RXN-15264 CPD-16467 CPD-13324 C=C(C(=O)[O-])OC1(=CC=CC(C([O-])=O)=C1) C1(N=C2(C(=C(N)N=1)N=CN2C4(C(O)C(O)C(CCC(C3(C=C(C([O-])=O)C=CC=3))=O)O4))) RXN-9012 CPD-9470 CPD-9472 CC5(CCC4(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C=O)O)C))C))C4C5)C)C(=O)[O-])C CC5(CCC4(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C=O)O)C))C))C4C5)C)C(=O)OC6(C(C(C(C(CO)O6)O)O)O))C RXN-7785 CPD-7088 CPD-7090 C3(C(C2(OC1(=CC(=CC(=C1C(C2O)O)O)O)))=CC(O)=C(C(O)=3)O) C1(C(O)=C(O)C(O)=CC=1C2(C([O-])=CC3(=C([O+]=2)C=C(O)C=C([O-])3))) RXN-12515 CPD-13489 SPERMIDINE C([N+])CC[N+]CCCCNC(=[N+])N C([N+])CC[N+]CCCC[N+] AKPTHIOL-RXN CPD-299 D-ALANINE CC(=O)CC([N+])C(=O)[O-] CC([N+])C([O-])=O 3.5.4.27-RXN METHENYLTETRAHYDROMETHANOPTERIN FORMYL-THMPT CC4([CH]3(C(C)[N+](C2(C=CC(CC(O)C(O)C(O)COC1(C(O)C(C(COP([O-])(=O)OC(C(=O)[O-])CCC(=O)[O-])O1)O))=CC=2))=CN3C5(C(=O)NC(N)=NC(N4)=5))) CC([CH]1(N(C=O)C2(C(NC(=NC(NC(C)1)=2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) RXN-14655 CPD-15474 CPD-15468 COC1(C=CC(=CC=1)C2(OC3(C(OC)=C(OC)C(OC)=C(O)C(C(=O)C=2)=3))) COC1(C=CC(=CC=1)C2(=CC(=O)C3(C(O)=C(C(O)=C(OC)C(O2)=3)OC))) RXN-14239 CPD-12727 CPD-15175 COC3(C2(=C(C(=O)C=C(C1(C=CC=CC=1))O2)C(O)=CC(O)=3)) COC4(=C2(C(C(=O)C=C(C1(C=CC=CC=1))O2)=C(O)C=C(OC3(C(C(C(O)C(O3)CO)O)O))4)) RXN-17555 CPD-8816 CPD-623 C(C1(C(O)=CC=CC=1O))(=O)[O-] C1(C=C(O)C=C(O)C=1) 5.4.4.1-RXN HYDROXYAMINOBENZENE 2-AMINOPHENOL C1(=CC=C(C=C1)NO) C1(C=C(N)C(=CC=1)O) RXN-8082 CPD-6948 CPD-7608 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC3(CC4(C2(=CCC5(C1(CCC(C(C1CCC(C2(CCC(CC3)4C)C)5C)(CO)C)O)C))))C RXN-9334 CPD-9930 CPD-9947 CC=CC1(C=CC(OC)=CC=1) CC=CC1(C=C(OC)C=CC(O)=1) RXN-7689 CPD-6991 CPD-7028 C3(C=CC(C2(OC1(=CC(=CC(=C1C(C2)=O)O)[O-])))=CC=3) COC1(C=C2(OC(CC(C(=C(C=1)O)2)=O)C3(C=CC=CC=3))) RXN-11621 CPD-12586 CPD-8838 CC(C)=CCCC(=CCCC(C)=CC(=O)OC)C CC(CCC1(C(C)(O1)C))=CCCC(=CC(=O)OC)C D-SORBITOL-DEHYDROGENASE-RXN SORBITOL CPD-15616 C(C(C(C(C(CO)O)O)O)O)O C(O)C(=O)C(O)C(O)C(O)CO RXN-11360 CPD1F-140 CPD-12333 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C3(C2(CCC4(C15(CCCC(C1C(C(C2)(C3)4)C(OC)=O)(C)C(O5)=O)))O) RXN-9831 CPD-10596 CPD-10597 CCC1(C=CC(O)=CC=1) CC(O)C1(C=CC(O)=CC=1) RXN-9501 CPD-4587 CPD-4588 COC1(C4(=C(C2([CH]3(CCO[CH](OC(C=1)=2)3)))OC5(C=CC=C(C(C4=O)=5)O))) COC2(C3(C(C1(C(OC)=CC4(O[CH]5(OCC[CH](C(C=1OC(C=CC=2)=3)=4)5))))=O)) PGLUCONDEHYDRAT-RXN CPD-2961 2-KETO-3-DEOXY-6-P-GLUCONATE C(C(C(C(C(C([O-])=O)O)O)O)O)OP([O-])([O-])=O C(=O)([O-])C(=O)CC(O)C(O)COP([O-])(=O)[O-] RXN-9480 CPD-10163 CPD-10162 CCCCCC(O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) CCCCCC(=O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) RXN-10612 L-THYROXINE CPD-11405 C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C([N+])CC1(=CC=C(C(I)=C1)OC2(C=CC(O)=CC=2)) 1.1.1.168-RXN PANTOYL-LACTONE 2-DEHYDROPANTOYL-LACTONE CC1(COC(C1O)=O)C CC1(C)(C(=O)C(=O)OC1) ANTHRANILATE-N-BENZOYLTRANSFERASE-RXN ANTHRANILATE CPD-423 C(C1(C(=CC=CC=1)N))(=O)[O-] C([O-])(=O)C1(C=CC=CC=1NC(=O)C2(C=CC=CC=2)) RXN-10643 CPD-11447 CPD1F-114 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C RXN-11393 CPD-12354 CPD-12362 CC12(CCCC3(OC1=O)([CH]2C(C46(CC(CC[CH]34)C5(OC5)(C6)))C([O-])=O)) CC12([CH]CCC3(OC1=O)([CH]2C(C45(CC(CC[CH]34)C(O)(C5)CO))C([O-])=O)) RXN66-347 TESTOSTERONE 19-HYDROXYTESTOSTERONE CC34([CH]2([CH]([CH]1(C(C)(C(O)CC1)CC2))CCC3=CC(=O)CC4)) CC13(C(O)CC[CH]1[CH]2(CCC4(C(CO)([CH]2CC3)CCC(=O)C=4))) RXN-16491 CPD-17725 CPD-17722 CC1(C=NC(C(=O)[O-])C1) CC1(C[N+]C(C(=O)[O-])C1) RXN-12682 CPD-13666 CPD-13667 CC3(CC4(C2(=CC(O)C5(C1(CCC(C(C1CCC(C2(CCC(CC3)4C)C)5C)(C)C)O)C))))C CC3(CC4(C2(=CC(=O)C5(C1(CCC(C(C1CCC(C2(CCC(CC3)4C)C)5C)(C)C)O)C))))C RXN-12110 CPD-13061 TARTRATE C(=O)C(O)C(O)C(=O)[O-] C(C(C(C([O-])=O)O)O)([O-])=O RXN-13810 CPD-14831 CPD-14832 CN3([CH](C1(C(=CC2(OCOC(C(O)=1)=2))CC3))C(O)C4(C=CC(=C(C(C=O)=4)OC)OC)) CN3([CH](C1(C(=CC2(OCOC(C(OC)=1)=2))CC3))C(O)C4(C=CC(=C(C(C=O)=4)OC)OC)) RXN-5442 3-INDOLYLGLYCOLALDEHYDE INDOLE-3-GLYCOLATE C2(=C(C1(C=CC=CC=1N2))C(O)C=O) C2(=C(C1(C=CC=CC=1N2))C(O)C(=O)[O-]) RXN-8329 CPD-2182 CPD-8093 CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-15601 CPD-16837 CPD-16838 CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(C=O)C2=C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(CO)C2=C3))) RXN-8401 CPD-842 CPD-8214 C(Cl)(Cl)(Cl)Cl C(Cl)(Cl)Cl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l)=C([O-])C(C(C1(=C(OC)C=C(O)C=C(C(OC)=O)1))=O)=C([O-])C(Cl)=2) RXN-8919 ACETYLSERINE CPD-9300 CC(OCC([N+])C(=O)[O-])=O CCSCC([N+])C(=O)[O-] RXN-7184 CPD-506 CPD-1107 C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) UREIDOGLYCOLATE-LYASE-RXN CPD-1091 GLYOX C(O)(C([O-])=O)NC(N)=O [CH](C(=O)[O-])=O RXN-13233 CPD-14207 CPD-14206 C3(OC2(C([N+])CC([N+])C(OC1(OCC(O)C(O)C(O)1))C(O)2))(OC(CO)C(O)C(O)C([N+])3) C3(OC2(C([N+])CC([N+])C(OC1(OCC(O)C([N+]C)C(O)1))C(O)2))(OC(CO)C(O)C(O)C([N+])3) RXN-15850 CPD-17095 CPD-824 C(NC(N)=[N+])CCC(=[N+])C([O-])=O C(C(CCCNC(N)=[N+])=O)(=O)[O-] R127-RXN XANTHINE 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE C12(NC(=O)NC(C=1N=CN2)=O) C1(=NC(C(=O)[O-])=C(NC(=O)N)N1) R461-RXN ATRAZINE CPD-801 CCNC1(=NC(Cl)=NC(=N1)NC(C)C) CC(NC1(N=C(N)N=C(N=1)Cl))C RXN-7607 IMP INOSINE C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) RXN-9855 35-DICHLOROCATECHOL CPD-10632 C1(C(Cl)=CC(=C(C(Cl)=1)O)O) C([O-])(=O)C=C(Cl)C=C(Cl)C([O-])=O RXNDQC-2 INDOLE_PYRUVATE INDOLE_ACETATE_AUXIN C2(=C(C1(C=CC=CC=1N2))CC(=O)C(=O)[O-]) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-8490 CPD-8672 CPD-8653 C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=NC(CC2(=CC(C(C=C2)=O)=O))C([O-])=O C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3) RXN-9186 CPD-1722 CPD-9752 CC(C2(CCC(=C1([CH](C=C(CC1)C)2))C))C CC(C2(=CC(=C(C1(=C(C=C(C(=C1)O)C)2))C)O))C RXN-8250 COUMARIN DIHYDROCOUMARIN C1(OC2(=CC=CC=C(C=C1)2))=O C1(C=C2(C(=CC=1)OC(CC2)=O)) RXN-15135 CPD-16017 ERGOSTEROL CCCCCCCCC=CCCCCCCCC(OC4(CCC1(C)(C(=CC=C2([CH]1CCC3(C)([CH](C(C=CC(C)C(C)C)C)CC[CH]23)))C4)))=O CC(C)C(C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-8784 CPD-329 ASCORBATE C(C(O)[CH]1(OC(=O)C(O)C(=O)1))O C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) RXN-16240 CPD-17488 CPD-17489 CCCCCCCCCC(=O)C([N+])=CC CCCCCCCCCC(=O)C(=O)CC RXN-16743 CPD-18056 CPD-18055 CC=C(CO)C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(O)(CCO)NC(=O)1)2))C)C CC=C(C(=O)[O-])C=C(C)C=C(C=CC=C(C(=O)C12(OC(C(O)(CCO)NC(=O)1)2))C)C RXN-5282 MG-PROTOPORPHYRIN-MONOMETHYL-ESTER 13-HYDROXY-MAGNESIUM-PROTOPORP C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(CCC(=O)OC)C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(O)CC(=O)OC)C(N56)=C7))))8)))) RXN-2464 4-OH-4-ACETYL-2-OXOGLUTARATE OXALACETIC_ACID C(C(CC(O)(CC(=O)[O-])C(=O)[O-])=O)(=O)[O-] C(C([O-])=O)C(=O)C([O-])=O RXN-11411 CPD-12357 CPD-12358 CC1(C[N+](C)[CH]2(CC4(C3(=C([CH](C=1)2)C=CC=C3NC=4)))) C[N+]4(CC(CO)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) RXN-17594 CPD-19031 CPD-19032 C=CC(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)([CH]=O)C C=CC(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)(C([O-])=O)C R310-RXN ACRYLAMIDE ACRYLONITRILE C=CC(=O)N C=CC#N RXN-16976 CPD-15014 CPD-18295 CN3(C(=O)C1(C(=CC=CC=1)NC(=O)C(CC2(=CC=CC=C2))3)) CN3(C(=O)C1(C(=CC=CC=1)NC(=O)C(=CC2(=CC=CC=C2))3)) RXN-17032 CPD-18383 CPD-18384 CC1(CCC(C)(C(O)C=1)C3(C)(CCC(O)C2(OC2)3)) CC1(CCC(C)(C(O)C=1)C3(C)(CC(O)C(O)C2(OC2)3)) RXN-8527 HYDROXYMUCONATE-SALD CPD-13339 [CH](=O)C=CC=C(O)C(=O)[O-] C([O-])(=O)C=CC=C(O)C(=O)[O-] RXN-14237 CPD-8184 CPD-12724 C3(C=CC(C2(OC1(C(=C(O)C=C([O-])C=1)C(=O)C=2)))=CC=3) C1(C=CC(=CC=1)C2(=CC(=O)C3(=C(O2)C=C(O)C(O)=C(O)3))) SALICYL-ALCOHOL-GLUCOSYLTRANSFERASE-RXN CPD-173 CPD-1142 C(C1(C=CC=CC=1O))O C(O)C1(=C(C=CC=C1)OC2(OC(CO)C(O)C(O)C(O)2)) PHENDEHYD-RXN PHENYLACETALDEHYDE PHENYLACETATE [CH](=O)CC1(=CC=CC=C1) C1(=CC=C(C=C1)CC([O-])=O) RXN-16858 CPD-18183 CPD-18182 CC(=O)CC1(=CC2(C=C(OC)C=C(O)C(C(O)=C1C=O)=2)) CC(=O)CC1(=CC2(C=C(OC)C=C(OC)C(C(O)=C1C=O)=2)) RXN66-11 CPD-8606 CPD-8607 CC(C)CCCC([CH]4(C1(C)(C(C)(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)(C(CO)(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C DUTP-PYROP-RXN DUTP DUMP C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) RXN-16080 CPD-17321 CPD-17325 CC(C)=CCCC(=CCCC(C)=CCC2(C)(C1(=C(C(=O)OC1)C(O)=C(C)C(=O)2)))C CC(=CCCC(C)=CCC2(C)(C1(=C(C(=O)OC1)C(O)=C(C)C(=O)2)))CCC3(OC(C)(C)3) RXN-17694 CPD-12874 CPD-9522 C(=O)([O-])C3(C2(=C(NC1(C=CC=CC=1N2))C=CC=3)) C(C1(=CC=CC2(C1=NC3(C=CC=CC(N=2)=3))))(=O)[O-] RXN-16747 CPD-18064 CPD-18063 C(=O)C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) C([N+])C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) 2.7.7.14-RXN PHOSPHORYL-ETHANOLAMINE CDP-ETHANOLAMINE C(C[N+])OP([O-])([O-])=O C(COP(OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)([O-])=O)[N+] RXN-12661 CPD-13625 CPD-13623 CC1(C(=O)C[CH]3(C21([CH](CC(C)(C)C2)C=C(C([O-])=O)3))) CC1(OC(=O)CC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) RXN-11207 CPD-12163 CPD-12165 CC4(C)(OC3(C=CC5(C(=O)[CH]1([CH](COC2(C1=CC(OC)=C(OC)C=2))OC(C=3C=C4)=5)))) CC4(C)(OC3(C=CC5(C(=O)C1(O)([CH](COC2(C1=CC(OC)=C(OC)C=2))OC(C=3C=C4)=5)))) QUINATE-5-DEHYDROGENASE-RXN QUINATE DEHYDROQUINATE C([O-])(=O)C1(O)(CC(O)C(O)C(O)C1) C1(C(O)C(O)C(=O)CC(O)(C([O-])=O)1) RXN-13892 CPD-14901 CPD-14900 CCC(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) VAGL-RXN 5-AMINOPENTANOATE CPD-280 C(CC[N+])CC(=O)[O-] [CH](CCCC(=O)[O-])=O RXN-7082 CPD-6562 CPD-6366 COC1(=CC=C3(C(=C1)OC(OC2(OC(CO)C(O)C(O)C(O)2))C(=O)N(O)3)) COC1(C=CC2(=C(C=1)OC(C(N2[O-])=O)O)) RXN-4730 CPD-4604 CPD-4608 C1(N=C(C2(=C(N=1)NC=N2))NCC3(C=CC=CC=3)) C(C1(OC(C(C(C1O)O)O)N3(C2(N=CN=C(C=2N=C3)NCC4(=CC=CC=C4)))))O RXN-15545 CPD-551 CPD-16788 [CH](CP([O-])(O)=O)=O C([O-])(=O)C(=O)CC(O)CP(=O)([O-])O RXN-8310 CPD-8082 CPD-8084 CCCCCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCCCCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCCCCC)=O RXN-2163 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE 4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE C2(=C(C1(C(O)=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)) COC1(=CC=CC2(=C1C(=CN2)CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3))) RXN-13699 CPD-14740 CPD-4402 C3(C=C(C1(C(C2(C=CC(=CC(OC1)=2)O))O))C(=CC=3O)O) C1(=C(O)C=C2(C(=C1)[CH]3([CH](O2)C4(=C(OC3)C=C(O)C=C4)))) RXN-9767 DMSO CPD-10437 CS(=O)C CS(=O)(=O)C RXN-9080 CPD-9582 CPD-9584 C2(=C(CC(NC(CC1(C=CC=CC=1))C(=O)[O-])=O)C3(C=CC=CC(N2)=3)) C2(=C(CC(NC(CC1(C=CC=CC=1))C(=O)[O-])=O)C3(C=CC(=CC(N2)=3)O)) 3-CH3-2-OXOBUTANOATE-OH-CH3-XFER-RXN 2-KETO-ISOVALERATE 2-DEHYDROPANTOATE CC(C(C([O-])=O)=O)C CC(C(=O)C([O-])=O)(CO)C RXN-17197 CPD-18589 CPD-18590 CC(C)CC(C(=O)[O-])NC(=O)C(C)NC(=O)C(CC[PH](=O)[O-])NC(C)=O CC(C)CC(C(=O)[O-])NC(=O)C(C)NC(=O)C(CCP(=O)([O-])C)NC(C)=O RXN-5962 CPD-5661 CPD1F-119 CC(=CC=CC=C(C=CC=C(C=CC1(=C(CC(CC1(C)C)O)C))C)C)C=CC=C(C=CC2(C(=CCCC2(C)C)C))C CC(=CC=CC=C(C=CC=C(C=CC1(=C(CC(CC1(C)C)O)C))C)C)C=CC=C(C=CC2(C(=CC(CC2(C)C)O)C))C RXN-13642 CPD-14646 CPD-14647 CC(C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1))=CC=CC=C(C=CC=C(C=CC2(=C(CCCC2(C)C)C))C)C CC(C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1))=CC=CC=C(C=CC=O)C RXN-8185 CPD-7850 CPD-7851 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) CC(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) RXN-5821 TYRAMINE HYDRPHENYLAC-CPD C1(C=C(O)C=CC(CC[N+])=1) [CH](=O)CC1(C=CC(O)=CC=1) RXN-16344 CPD-17595 CPD-8958 COC4(C=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=C(C=4OC)OC) COC1(=C(C(OC)=CC(=C1)C4([CH]5(C(=O)OC[CH](CC3(=CC2(=C(OCO2)C=C34)))5)))OC) RXN-15622 CPD-16848 CPD-16849 C5(C=C4(C(NC=C(C1(C(O)C([O-])=C(C(O)C([O-])=1)C2(C3(C(NC=2)=CC=CC=3))))4)=CC=5)) CC(C)=CCC1(C(=O)C(=C(O)C(=O)C=1C2(C3(C(NC=2)=CC=CC=3)))C4(C5(C(NC=4)=CC=CC=5))) RXN-13473 CPD-8097 SCOPOLETIN C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) COC2(C=C1(C(OC(=O)C=C1)=CC=2O)) RXN-13952 CPD-14976 CPD-14982 C(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(O)C(O)4))(=O)C=CC5(C=CC(O)=CC=5) C(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(OC(=O)C=CC4(C=CC(O)=CC=4))C(O)5))(=O)C=CC6(C=CC(O)=CC=6) TREHALOSEPHOSPHA-RXN TREHALOSE-6P TREHALOSE C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))O C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))O RXN-9277 3-OCTAPRENYL-4-HYDROXYBENZOATE CPD-9894 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C)C)C RXNQT-4340 CPDQT-280 CPDQT-274 CS(=O)CCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C(O)CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-10131 CPD-10893 CPD-10894 C1(C=C(OS(=O)(=O)[O-])C(O)=CC=1C2(OC3(C=C(C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3)OS(=O)(=O)[O-]))) C1(C=C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])=CC=1C2(OC3(C=C(C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3)OS(=O)(=O)[O-]))) R341-RXN CPD-687 CPD-688 CC3(=C5(C(C(C(C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)C=C2(C(C)(C)C(CCC(=O)[O-])C(=N2)3))(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)[N+]5)CC(=O)[O-])(C)CCC(=O)[O-])) CC3(=C5(C(C(C(C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)C=C2(C(C)(C)C(CCC(=O)[O-])C(=N2)3))(CC(=O)N)C))C(CCC([O-])=O)C(CC(=O)N)(C)4)C)[N+]5)CC(=O)[O-])(C)CCC(=O)[O-])) RXN-17040 CPD-18413 CPD-18414 CC2(CCC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(O)CC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-17081 CPD-18462 CPD-18460 CC3(C(C(C(NC(C)=O)C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))O3)O)[N+]) CC3(C(C(C(NC(C)=O)C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))O3)O)NC(=O)C) RXN-15106 CPD-13835 CPD-15996 CCC1(C(O)(C)C=CC(C(C)CC(C)C(C(C)C(C(C(=O)O1)C)=O)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CC1(C(C=CC(O)(C)C(C(C)O)OC(C(C)C(C(C)C(C(C)C1)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)=O)=O) RXN-14406 CPD-15257 CPD-15258 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OCC([N+])C(=O)[O-])([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OCC[N+])([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C RXN-8272 CPD-844 CARBONYL-SULFIDE C(=S)=S C(=O)=S RXN-4705 CPD-4563 BIOCHANIN-A COC4(C=CC(C1(C(=O)C2(=C(OC=1)C=C(C=C(O)2)OC3(C(C(O)C(O)C(O3)CO)O))))=CC=4) COC1(C=CC(=CC=1)C2(=COC3(C(C(=O)2)=C(C=C(C=3)[O-])O))) BENZOYLFORMATE-DECARBOXYLASE-RXN PHENYLGLYOXYLATE BENZALDEHYDE C(=O)(C(C1(C=CC=CC=1))=O)[O-] C(=O)C1(=CC=CC=C1) RXN-9680 DIMETHYL-GLYCINE BETAINE C[N+](CC([O-])=O)C C[N+](C)(CC([O-])=O)C OHMETHYLBILANESYN-RXN PORPHOBILINOGEN HYDROXYMETHYLBILANE C(C1(=C(C(=CN1)CCC(=O)[O-])CC(=O)[O-]))[N+] C(O)C1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CC(=O)[O-])C(CCC(=O)[O-])=C(N2)CC4(=C(CC([O-])=O)C(CCC(=O)[O-])=C(CC3(=C(CC([O-])=O)C(CCC(=O)[O-])=CN3))N4))) RXN-16305 CPD-17567 CPD-17566 C1(=C([N+]([O-])=O)C(C(CC1=N(=O)[O-])=N(=O)[O-])=O) C1(=C([N+]([O-])=O)C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-]) RXN-15648 CPD-16873 MEVALONATE-DP CC(OP(=O)([O-])[O-])(CCO)CC(=O)[O-] CC(OP(=O)([O-])[O-])(CC(=O)[O-])CCOP(=O)([O-])[O-] 6-HEXANOLIDE-HYDROLYSIS-RXN CPD-101 CPD-102 C1(OCCCCC1)=O C(CCO)CCC(=O)[O-] RXN-12877 CPD-17705 4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE C(C1(OC(C(C(C=1)O)O)O))([O-])=O [CH](=O)C(C(CC(C([O-])=O)=O)O)O PROSTAGLANDIN-D-SYNTHASE-RXN PROSTAGLANDIN-H2 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O CCCCCC(O)C=CC2(C1(CC(OO1)C(CC=CCCCC(=O)[O-])2)) CCCCCC(O)C=CC1(C(=O)CC(O)C(CC=CCCCC(=O)[O-])1) RXN-16753 CPD-18072 CPD-18073 CCC2(C(OC1(OC(C)CC([N+](C)C)C(O)1))C(C)C(O)CC(OC(CC)C(C)C=C(C=CC(C(C)C2)=O)C)=O) CCC2(C(OC1(OC(C)CC([N+](C)C)C(O)1))C(C)C(O)CC(OC(CC)C(C)C3(OC(C=CC(C(C)C2)=O)(C)3))=O) RXN-9231 CPD-9864 CPD-9862 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C)C)C HOMOSERDEHYDROG-RXN HOMO-SER L-ASPARTATE-SEMIALDEHYDE C(CO)C([N+])C([O-])=O [CH](=O)CC([N+])C(=O)[O-] 2.7.1.148-RXN 4-CYTIDINE-5-DIPHOSPHO-2-C 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET CC(O)(CO)C(O)COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O CC(OP(=O)([O-])[O-])(CO)C(O)COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O LAUROYLACYLTRAN-RXN KDO2-LIPID-IVA KDO2-LAUROYL-LIPID-IVA CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC4(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C3))C4))OP([O-])([O-])=O)) CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC4(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C3))C4))OP([O-])([O-])=O)) RXN-9609 CPD-10239 CPD-10238 CC2(C=CC=C(C)C(=O)NC1(=CC(=O)C4(=C(C(=O)1)C(O)=C(C)C3(OC(OC=CC(O)C(C)C(C(C)C(O)C(C)C(O)2)O)(C)C(=O)C=34)))) CC2(C=CC=C(C)C(=O)NC1(C=C(O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(O)C(C)C(C(C)C(O)C(C)C(O)2)O)(C)C(=O)C=34)))) RXN-15321 CPD-15012 CPD-14999 C(O)C5(C(O)C(O)C(OC1(C(O)C(O)C(O)CO1))C(OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C(O)C=4)))O5) C(O)C1(C(O)C(O)C(O)C(O1)OCC3(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))C(O3)OC5(C(C4(=CC=C(O)C(O)=C4))=[O+]C6(C(C=5)=C([O-])C=C(O)C=6)))) RXN-10099 CPD-10850 CPD-10852 CC1(=C(Cl)C(C(Cl)C([O-])=O)OC(=O)1) CC(C([O-])=O)=C(Cl)C=C(C([O-])=O)Cl RXN-12861 CPD-13907 CPD-334 C2(=O)(O[CH]1(C(O)(OCC(O)1)C(O)(O)2)) C(C(C(C(C(C([O-])=O)=O)=O)O)O)O RXN-8473 CPD-8663 CPD-8667 CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)C=CC=C(C)C(=O)OC1(OC(C(C(C1O)O)O)CO) CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1(C(C(C(C(O1)CO)O)O)O))C=CC=C(C)C(=O)OC2(OC(C(C(C2O)O)O)CO) RXN-16449 CPD1F-129 CPD-7850 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) RXN6666-7 DOPAMINE CPD-7650 C(CC1(C=C(C(=CC=1)O)O))[N+] COC1(C=C(C=CC=1O)CC[N+]) RXN-14253 CPD-12696 CPD-15181 C(C1(C=C([N+](=O)[O-])C=CC=1O))([O-])=O C(C=CC([N+]([O-])=O)=CC(=O)C(=O)[O-])(=O)[O-] RXN-7066 CPD-6624 CPD-6625 COC4(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(O)4) COC5(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(OC4(OC(C(C(C4O)O)O)CO))5) 2.4.1.191-RXN LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2 C(C5(OC(OC1(C(C(C(C([O-])=O)OC1OC4(C=C3(C(C(C=C(C2(=CC=C(C(=C2)O)O))O3)=O)=C(C=4)O)))O)O))C(C(C5O)O)O))([O-])=O C(C6(OC(OC5(=CC=C(C1(OC4(C(C(C=1)=O)=C(C=C(OC2(C(C(C(C(C([O-])=O)O2)O)O)OC3(OC(C(C(C3O)O)O)C([O-])=O)))C=4)O)))C=C5O))C(C(C6O)O)O))(=O)[O-] RXN66-164 CPD-2751 CPD-3191 C1(=O)(CCC(O)(N(C)1)C2(=CN=CC=C2)) C1(N=CC=CC=1C(=O)CCC(=O)NC) RXN-11521 7-METHYLXANTHINE CPD-12481 CN1(C=NC2(NC(=O)NC(=O)C1=2)) CN1(C(=O)NC2(=C1C(=O)NC(=O)N2)) RXN-9894 CPD-10638 CPD-10608 C([O-])(=O)C(Cl)C1(OC(=O)C=C1) C1(=CC(=O)OC(=CC(=O)[O-])1) RXN-11010 CPD-11964 CPD-11971 C([N+])CCCN(O)C(=O)CCC(=O)[O-] C([N+])C(O)CCN(O)C(=O)CCC(=O)[O-] RXN-10019 CPD-10776 CPD-10777 CC1(O)(OCC(O)C(O)(O)1) CC12(O[B-](O)(O)OC(O)1C(O)CO2) RXN-10931 CPD-11789 CPD-11906 C1(=CC4(=C(C=C1)NC3(C5(=C(C2(C(=O)NCC=2C=34))C6(=C(N5)C=CC=C6))))) CC1(OC(CC([N+])C(O)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4NC=5C=67))))))) RXN-7063 CPD-6622 CPD-6623 COC3(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)CO)O)O)O))OC))=O)O)=CC=C(O)3) COC4(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)CO)O)O)O))OC))=O)O)=CC=C(OC3(OC(C(C(C3O)O)O)CO))4) RXN-4521 CPD-9981 LOGANATE CC1(CC[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C([O-])=O)3)) CC1(C(O)C[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C([O-])=O)3)) RXNQT-4191 THIAMINE-P THIAMINE CC1([N+](=CSC(CCOP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) CC1([N+](=CSC(CCO)=1)CC2(C=NC(C)=NC(N)=2)) RXN-8517 CPD-8705 CPD-8706 CC(C3(=CCC2(C1(C(C(CCC1)(CO)C)CCC2=C3)C)))C CC(C3(=CCC2(C1(C(C(CCC1)(C(O)O)C)CCC2=C3)C)))C RXN-15074 CPD-235 CPD-15963 C(C(=O)C([O-])=O)P([O-])(O)=O C(C(O)(CC([O-])=O)C([O-])=O)P([O-])(O)=O 2.7.1.152-RXN MI-HEXAKISPHOSPHATE 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) C1(OP([O-])([O-])=O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) BENZALDEHYDE-DEHYDROGENASE-NAD+-RXN BENZALDEHYDE BENZOATE C(=O)C1(=CC=CC=C1) C(C1(C=CC=CC=1))([O-])=O RXN-13165 CPD-14125 CPD-14155 C(O)C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C(=O)C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) RXN-7225 CPD-6646 KIEVITONE-CPD C3(=CC(C2(COC1(=CC(=CC(=C1C2=O)O)[O-])))=C(C=C3O)O) CC(=CCC1(=C(C=C(C2(=C1OCC(C2=O)C3(C=CC(=CC=3O)O)))O)[O-]))C RXN-15408 CPD-16644 CPD-16643 CC1(=C(C(=O)[O-])C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)OC))=O)))O) CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)OC))=O)))O) ASPARTATE-SEMIALDEHYDE-DEHYDROGENASE-RXN L-ASPARTATE-SEMIALDEHYDE L-BETA-ASPARTYL-P [CH](=O)CC([N+])C(=O)[O-] C(C([N+])C(=O)[O-])C(=O)OP([O-])(=O)[O-] RXN-14783 CPD-10314 CPD-15673 CC(=O)NC3(C(NC(=O)C)C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))OC(C(=O)[O-])C(O)3) CC(=[N+])NC3(C(NC(=O)C)C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))OC(C(=O)[O-])C(O)3) RXN-15935 CPD-17168 BLASTICIDIN-S CC(C)CC([N+])C(=O)NC(CCN(C)C(=[N+])N)CC(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)) C(CC([N+])CC(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)))N(C)C(=[N+])N RXN-14795 CPD-15683 CPD-15684 CCCCCCC=CC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCCC=CC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] RXN-4144 CPD-4081 ALPHA-METHYL-5-ALPHA-ERGOSTA CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC=C4(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) RXN-17422 CPD-18836 CPD-18837 CC(O)(CC1(=CC=C(O)C=C1))C2(=CC=C(O)C=C2) CC(=CC1(=CC=C(O)C=C1))C2(=CC=C(O)C=C2) RXN-8382 CPD-8186 CPD-8192 C2(C1(=C(OC(=O)C=C1)C=C(O)C=2)) CC(C)=CCC2(C(O)=CC1(OC(=O)C=CC=1C=2)) RXN-15586 TETRAHYD-CPD CPD-10679 C2(C(=CC(=C1(C(O)=CC(O)=CC1=2))O)O) C1(C2(=C(C(O)=CC(O)=1)C(C=C([O-])C(=O)2)=O)) 1.1.1.248-RXN SALUTARIDINOL SALUTARIDINE C[N+]3(C1(C4(C(C2(=C(C1)C=CC(=C2O)OC))(CC3)C=C(C(C=4)O)OC))) C3([N+](C1(C4(C(C2(=C(C1)C=CC(=C2O)OC))(C3)C=C(C(C=4)=O)OC)))C) RXN-13906 CPD-520 CPD-13511 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)O)) RXN-16951 CPD-16609 CPD-18276 CC1(=CC(=C(C)C=C1)O) CC1(C=CC(CO)=CC=1O) RXN-7637 NIACINE 6-HYDROXY-NICOTINATE C1(=CC=C(C([O-])=O)C=N1) C1(=C(C=CC(=N1)O)C(=O)[O-]) INDOLE-23-DIOXYGENASE-RXN INDOLE CPD-248 C2(C=CC1(=C(C=CN1)C=2)) C(C1(C(=CC=CC=1)NC=O))=O RXN-13207 CPD-14125 CPD-14189 C(O)C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C(O)C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(O)C(OC1(C(O)C(O)C(COP(=O)([O-])[O-])O1))2))O3) RXN-14748 CPD-15486 CPD-15630 COC2(=CC(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) COC2(=C(O)C(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) RXN-15248 CPD-12469 CATECHOL C1(C=CC([N+])(C(C=1)O)O) C1(C=CC(=C(C=1)O)O) RXN-9049 CPD-9524 CPD-9528 CC(C3(=C(C(=C2(C1(=C(C=C(C=C1OC2)C)3)))O)O))C CC(C3(=C(C(=C2(C1(=C(C=C(C=C1OC2)C)3)))O)OC))C RXN-9744 CPD-10447 CPD-10450 CC1(C(NO)=CC([N+](=O)[O-])=CC([N+](=O)[O-])=1) CC1(C([N+])=CC([N+](=O)[O-])=CC([N+]([O-])=O)=1) RXN-16817 CPD-18133 CPD-18135 [CH](=O)C=CC1(=CC=C(C([O-])=O)OC(=O)1) C([O-])(=O)C=CC1(=CC=C(C([O-])=O)OC(=O)1) RXN1A0-6310 CPD1A0-6104 CPD1A0-6105 CC(C1(=C(CC2(=CC=CC(=C(C1=O)2)O))CC(=O)CC(=O)[O-]))=O CC(=O)C2(=C(CC(O)CC([O-])=O)CC1(C=CC=C(O)C=1C(=O)2)) 6-PHOSPHOFRUCTO-2-KINASE-RXN FRUCTOSE-6P CPD-535 C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) C(C1(OC(C(C1O)O)(CO)OP([O-])([O-])=O))OP(=O)([O-])[O-] RXN-15462 CPD-4751 CPD-16719 C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)CCC3))) C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)CC(O)C3))) RXN-8219 17-O-ACETYLNORAJMALINE CPD-8898 CCC4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) CCC4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N(C)[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) RXN3O-54 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C RXN-8710 SEROTONIN CPD-8935 C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) COC1(C(=CC=C(C=1)C=CC(=O)NCCC3(C2(C=C(O)C=CC=2NC=3)))O) RXN-14828 CPD-15734 CPD-13962 CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(=O)C)(C4)O)O)=O)O))=O))O)))O5) CC1(C(O)C([N+])CC(O1)OC2(CC(O)(C(=O)C)CC4(C2=C(O)C3(C(=O)C5(C(OC)=CC=CC(C(=O)C=3C=4O)=5))))) GUANIDINOACETATE-N-METHYLTRANSFERASE-RXN GUANIDOACETIC_ACID CREATINE C(NC(N)=[N+])C([O-])=O C(C(=O)[O-])N(C)C(N)=[N+] RXN-16839 CPD-10349 CPD-18157 C(O)C1(OC(C(O)C(O)C(O)1)C4(=C(OC2(OCC(O)C(O)C(O)2))C=C3(OC(=CC(C3=C(O)4)=O)C5(C=CC(O)=CC=5)))) C(O)C2(OC(C(OC1(C(O)C(O)C(O)OC1))C(O)C(O)2)C5(=C(OC3(OCC(O)C(O)C(O)3))C=C4(OC(=CC(C4=C(O)5)=O)C6(C=CC(O)=CC=6)))) RXN-13492 CPD-13667 CPD-13670 CC3(CC4(C2(=CC(=O)C5(C1(CCC(C(C1CCC(C2(CCC(CC3)4C)C)5C)(C)C)O)C))))C CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC(=O)3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C RXN-9014 CPD-9476 CPD-9477 CC5(CCC4(C(CC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C(=O)[O-])O)C))C))C4C5)C)O)C(=O)[O-])C CC5(CCC4(C(CC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C(=O)[O-])O)C))C))C4C5)C)O)C(=O)OC6(C(C(C(C(CO)O6)O)O)O))C RXN-12513 CPD-551 CPD-764 [CH](CP([O-])(O)=O)=O C(C([O-])=O)P([O-])(=O)O RXN-720 CPD-634 CPD-697 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)C(O)CC(C)1[CH]2CCC(C)34)))) CC(C(C(C(C(C)C2(C3(CCC4(C1(CC(C(C[CH]1C(=O)OCC([CH](CC2)3)4)O)O)C))(C)))O)O)C)C RXN-14402 CPD-4821 CPD-15254 C([N+])C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C([N+])C(O)3))[N+])) C([N+])C1(C(O)C(O)C(=O)C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C([N+])C(O)3))[N+])) RXN-17557 CPD-623 CPD-8130 C1(C=C(O)C=C(O)C=1) C1(C=C(C(=CC(O)=1)O)O) RXN-9679 SARCOSINE DIMETHYL-GLYCINE C[N+]CC(=O)[O-] C[N+](CC([O-])=O)C RXN-8084 CPD-7609 CPD-7610 CC3(CC4(C2(=CCC5(C1(CCC(C(C1CCC(C2(CCC(C(C3)O)4C)C)5C)(C)C)O)C))))C CC3(CC4(C2(=CCC5(C1(CCC(C(C1CCC(C2(CCC(C(C3)O)4C)C)5C)(CO)C)O)C))))C RXN-9336 CPD-674 BENZOATE C(=O)([O-])C=CC1(=CC=CC=C1) C(C1(C=CC=CC=1))([O-])=O RXN-11623 CPD-12581 2-TRANS6-TRANS-FARNESAL CC(C)=CCCC(C)=CCCC(C)=CCSCC([N+])C([O-])=O CC(C)=CCCC(C)=CCCC(C)=C[CH]=O R10-RXN CPD-26 RIBULOSE-5P C(O)C(O)C(=O)C(O)C(O)COP([O-])([O-])=O C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O ACETYLGLUTKIN-RXN ACETYL-GLU N-ACETYL-GLUTAMYL-P CC(=O)NC(C([O-])=O)CCC(=O)[O-] CC(=O)NC(C([O-])=O)CCC(=O)OP([O-])(=O)[O-] RXN-11490 CPD-1099 CPD-12462 C(OC1(C(C(C(C(CO)O1)O)O)O))C2(C(C(C(C(O2)OC3(CO)(C(C(C(CO)O3)O)O))O)O)O) C(O)C1(C(C(O)C(C(O1)OCC2(C(C(C(CO)O2)O)O)(OC4(C(C(C(C(COC3(C(C(C(C(CO)O3)O)O)O))O4)O)O)O)))O)O) RXN-8059 DIHYDROSIROHYDROCHLORIN CPD-7564 CC5(CC(=O)[O-])(C(C4(=CC1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=N3)C=C([N+]4)5)))))CCC(=O)[O-]) CC5(C7(=CC3(=[N+]2([Ni--]46(N1(C(=C(C(=C1C=C2C(C3CCC([O-])=O)(CC(=O)N)C)CC(=O)[O-])CCC(=O)[O-])C=C8([N+]4=C(C=C(C(CCC(=O)[O-])5)N67)C(C(CCC(=O)[O-])8)CC([O-])=O)))))))CC(=O)N RXN-10822 CPD-11725 CPD-11726 C([N+])CCS(=O)([O-])=O C(=O)CCS(=O)([O-])=O RXN-16014 CPD0-1262 CPD-17260 C(=O)([O-])C(S)CC(=O)[O-] C(=O)([O-])CC(S(=O)[O-])C(=O)[O-] RXN-9486 CPD-10167 CPD-10168 CC12(CCCC(O1)C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5)))) CC(=O)CCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) AGMATINE-N4-COUMAROYLTRANSFERASE-RXN AGMATHINE N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID C(CCC[N+])NC(=[N+])N C(CNC(C=CC1(C=CC(=CC=1)O))=O)CC[N+]=C(N)N RXN-1347 CIS-3-HEXENOL CIS-3-HEXENAL CCC=CCCO CCC=CC[CH]=O RXN-15046 L-1-LYSOPHOSPHATIDATE CPD-15924 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)O CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)=O RXN-12426 CPD-13433 CPD-13430 C(O)C1(C(O)C(C(O)C(O1)O)OC3(O[CH]2(CO[CH](C2O)C(O)3))) C1(O[CH]2(C([CH]1OC(C(O)2)O)O)) RXN-8193 CPD-7853 CPD-7854 CC(C=CC=C(C=CC1(C(CCC(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(=CCC2(C)C)O)C) RXN-11348 CPD-12307 CPD-12308 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC([N+])C(N)=O)C(NC(C)C(=O)[O-])=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)2))C(O)C(NC(=O)C)3))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)4))C)C)C)C)C)C RXN-11395 CPD-12359 CPD-12364 C[N+]4(CC(C(=O)[O-])=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) C[N+]4(CC(C(=O)[O-])C=C1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) RXN-9314 S-RETICULINE CPD-9935 C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC(=C(OC)C=C3)O))C) C[N+]1(CCC4(=C3(C1CC2(C(=C(O)C(OC)=CC=2)C3=C(O)C(OC)=C4)))) RXN-10645 CPD-17309 CPD-11448 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CC(O)C(O)(C)C)C)C RXN-10610 L-THYROXINE CPD-11403 C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) RXN66-349 19-OXO-TESTOSTERONE CPD-352 CC13(C(O)CC[CH]1[CH]2(CCC4(C(C=O)([CH]2CC3)CCC(=O)C=4))) CC12([CH](CCC(O)1)[CH]4([CH](CC2)C3(C(=CC(O)=CC=3)CC4))) 2.1.1.103-RXN PHOSPHORYL-ETHANOLAMINE CPD-406 C(C[N+])OP([O-])([O-])=O C[N+]CCOP([O-])([O-])=O RXN-13542 CPD-7035 CPD-14529 C1(C=CC(CCO)=CC=1) CC(OCCC1(C=CC=CC=1))=O R561-RXN CPD-883 CPD-884 C1(NC(=O)CCCC1) C(CCCCC(=O)[O-])[N+] RXN-13812 CPD-14833 CPD-14834 COC2(C(OC)=C1(C(O)O[CH](C1=CC=2)[CH]5(C4(=C(OC)C3(OCOC=3C=C4CCN(C)5))))) COC2(=C(OC)C1(C(=O)O[CH](C=1C=C2)[CH]5(C4(C(OC)=C3(OCOC3=CC=4CCN(C)5))))) RXN-14087 CPD-15082 CPD-15084 C1(C=CC(=CC=1)C(=O)CC(=O)C3(C(O)=C(C2(C(C(C(O)C(O2)CO)O)O))C([O-])=CC(O)=3)) C(C4(C(C(C(C(C1(=C(C=C(C2(=C1OC(=CC2=O)C3(C=CC=CC=3)))O)O))O4)O)O)O))O RXN-7002 RIBOSE-1-ARSENATE CPD-763 C(O)C1(C(O)C(O)C(O[As]([O-])(=O)[O-])O1) [As](O)([O-])O RXN-5444 INDOLE-3-KETOL 3-INDOLEGLYOXAL C2(=C(C(=O)CO)C1(C=CC=CC=1N2)) C2(=C(C(=O)C=O)C1(C=CC=CC=1N2)) CHOLESTEROL-7-ALPHA-MONOOXYGENASE-RXN CHOLESTEROL CPD-266 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(C(O)C=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) DTDPDEHYRHAMREDUCT-RXN DTDP-RHAMNOSE DTDP-DEOH-DEOXY-MANNOSE CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(O)C(O)C(O)2))O3)) CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(=O)C(O)C(O)2))O3)) RXN-11188 CPD1G-2 MYCOTHIONE CC(=O)NC(CS)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) CC(=O)NC(C(NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(CO)C(O)C(O)2))=O)CSSCC(NC(=O)C)C(NC4(C(O)C(O)C(CO)OC(OC3(C(O)C(O)C(O)C(O)C(O)3))4))=O THYKI-RXN THYMIDINE TMP CC1(=CN(C(=O)NC(=O)1)C2(CC(O)C(CO)O2)) CC1(=CN(C(=O)NC(=O)1)C2(CC(O)C(COP(=O)([O-])[O-])O2)) RXN-11253 CPD-12207 CPD-12205 C1(=CC=C(C=C1)C=CC(CC(=O)C=CC2(C=CC(O)=CC=2))=O) C2(=CC=C(C=CC=CC(CCC1(=CC=C(C=C1)O))=O)C=C2) RXN-9209 CPD-9787 CPD-9786 C[N+]C2(CCC3(C=C(C(=C(C(C1(C(=CC(=O)C(=CC=1)OC)2))=3)OC)OC)OC)) COC1(=CC=C2(CCC(C3(=C(C(=CC1=O)2)C(=C(C(=C3)OC)OC)OC))[N+])) RXN-10785 CPD-11675 CPD-11680 C=CC1(C(C)=C7(C=C8(C(C)=C(CCC(=O)[O-])C6(=[N+]([Fe-]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8)))) C=CC9(C5(N8([Fe--]136(OC(=O)CCC%17(=C(C%15(=[N+]%16([Fe--]%11%13(OC(=O)CCC2(=C(N1C(=C2C)C=C4([N+]3=C(C(=C4C=C)C)C=5))C=C7([N+]6=C(C(=C7CCC(=O)[O-])C)C=C8C=9C)))(N%10(C(=C(C(=C%10C=C%12([N+]%11=C(C(=C%12C=C)C)C=C%14(N%13C(C(=C%14C=C)C)=C%15)))C)CCC(=O)[O-])C=C%16%17)))))C))))) RXN-8150 CPD-7712 CODEINONE C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(CC=4)=O)OC))(CC5)))) C[N+]2(CCC13(C4(OC5(=C1C(CC2C3C=CC(=O)4)=CC=C(OC)5)))) RXN-9995 BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE CPD-10740 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP([O-])([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C RXN-8859 CPD-9203 CPD-8718 CC5(C(CC3(C(C(C(C(C2(C(C1(C(OC1)CC2O)(OC(=O)C))C3OC(C4(C=CC=CC=4))=O)C)=O)OC(=O)C)=5)(C)C)O)OC(C(C([N+])C6(C=CC=CC=6))O)=O) CC5(C(OC(=O)C(O)C(NC(=O)C1(C=CC=CC=1))C2(=CC=CC=C2))CC4(O)(C(OC(=O)C3(C=CC=CC=3))[CH]6(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)4)=5)C(O)CC7(OCC(OC(=O)C)67)))) RXN-15053 CPD-15933 CPD-15932 CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)C) CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)CO) RXN-8534 CPD-8724 CPD-8725 CC(C3(=CC=C2(C1(C(C(CCC1)(C=O)C)CCC2=C3)C)))C CC(C3(=CC=C2(C1(C(C(CCC1)(C(=O)[O-])C)CCC2=C3)C)))C RXN-5841 NICOTINAMIDE_NUCLEOTIDE NICOTINAMIDE_RIBOSE C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) C(O)C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) RXN-15024 CPD-15908 CPD-15906 CC(C)=CC(O)CC(C)=CCCC(C)=CCC2(C(C1(C=CC=CC=1NC(C)=2))=O) CC(C)=CC(O)CC(C)=CCCC(C)=CCC2(C(C1(C=CC=CC=1N(C(C)=2)O))=O) RXN-10981 ASCORBATE CPD-318 C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) C(O)C(O)[CH]1(C(O)=C(O)C(=O)O1) 2.3.1.72-RXN CPD-1102 CPD-165 C3(=C(CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C3(=C(CC(=O)OC1(C(O)C(O)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) ALLANTOINASE-RXN S-ALLANTOIN ALLANTOATE C1(NC(N)=O)(NC(=O)NC(=O)1) C(C(=O)[O-])(NC(=O)N)NC(=O)N RXN-13509 CPD-6948 CPD-9459 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C 3-HYDROXY-KYNURENINASE-RXN 3-HYDROXY-L-KYNURENINE 3-HYDROXY-ANTHRANILATE C([O-])(=O)C([N+])CC(=O)C1(=C(N)C(O)=CC=C1) C1(C=C(C(N)=C(O)C=1)C([O-])=O) RXN0-5125 CPD0-936 CPD0-937 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC9(C([O-])=O)(OC(C(O)CO)C(OC7(OC(C(CO)O)C(C(OC6(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC5(C(C(C(C(COC4(OC(CO)C(O)C(O)C(O)4))O5)O)O)O))C6O)OP([O-])(=O)[O-]))C7O)OP([O-])(=O)[O-]))C(OC8(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C8))C9))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC%10(C([O-])=O)(OC(C(O)CO)C(OC8(OC(C(CO)O)C(C(OC7(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC5(C(C(C(C(COC4(OC(CO)C(O)C(O)C(O)4))O5)O)OC6(C(C(C(C(CO)O6)O)O)O))O))C7O)OP([O-])(=O)[O-]))C8O)OP([O-])(=O)[O-]))C(OC9(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C9))C%10))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC 1.10.3.7-RXN SULOCHRIN CPD-1901 CC2(=CC(=C(C(=O)C1(C(C(OC)=O)=CC(O)=CC(OC)=1))C(O)=C2)[O-]) CC2(C=C(O)C3(C(=O)C1(C(OC)=CC(=O)C=C(C(OC)=O)1)OC(C=2)=3)) RXN-17233 CPD-18654 CPD-18578 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(OC)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) RXN-1064 18-HYDROXYOLEATE 910-EPOXY-18-HYDROXYSTEARATE C(O)CCCCCCCC=CCCCCCCCC(=O)[O-] C(CCCCCCCC1(C(CCCCCCCC(=O)[O-])O1))O RXN-1761 HSCN CARBONYL-SULFIDE C(#N)[S-] C(=O)=S 2.3.1.172-RXN CPD-7140 CPD-7141 C(O)C6(C(C(C(C(OC3(=CC([O-])=CC2([O+]=C(C1(=CC=C(O)C=C1))C(=CC=23)OC5(C(O)C(O)C(O)C(COC(=O)C=CC4(=CC=C(O)C(O)=C4))O5))))O6)O)O)O) C(OC(=O)C=CC1(=CC=C(O)C(O)=C1))C2(C(O)C(O)C(O)C(O2)OC4(=CC6(=C([O+]=C(C3(=CC=C(O)C=C3))4)C=C(C=C(OC5(C(C(C(C(O5)COC(=O)CC(=O)[O-])O)O)O))6)[O-]))) RXN-12769 CPD-472 CPD-13777 CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C([N+])C(O)C(O)2))O3)) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)CC(=O)C(O)3))) RXN-7755 CPD-7072 CPD-7073 COC3(=C(C=C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))C=C3)O) COC4(=C(C=C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)OC3(OC(C(C(C3O)O)O)CO))))C=C4)O) RXN-17368 CPD-18779 CPD-18777 COC1(=C(O)CC(CO)(O)CC(=O)1) COC1(=C(NCC([O-])=O)CC(CO)(O)CC(=O)1) RXN-8469 CPD1F-130 CPD-8660 CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C CC(C=CC=C([CH]=O)C)=CC=CC=C(C=CC=C([CH]=O)C)C RXN-15443 CPD-16683 CPD-16684 COC3(=C(C=CC(CC(C(CC1(=CC(=C(C=C1)O)OC))COC2(C(C(C(O)C(O2)CO)O)O))CO)=C3)O) COC4(=C(C=CC(CC(C(CC1(=CC(=C(C=C1)O)OC))COC2(C(C(C(O)C(O2)CO)O)O))COC3(C(C(C(O)C(O3)CO)O)O))=C4)O) RXN-13554 CPD-1901 CPD-14538 CC2(C=C(O)C3(C(=O)C1(C(OC)=CC(=O)C=C(C(OC)=O)1)OC(C=2)=3)) CC2(C=C(OC1(=C(C(OC)=O)C=C(O)C=C(OC)1))C(C([O-])=O)=C(O)C=2) THIOSULFATE-DEHYDROGENASE-RXN S2O3 CPD-14 O=S(=O)([O-])S O=S(=O)([O-])SSS(=O)(=O)[O-] RXN-8234 CPD-7960 CPD-7963 C(O)C6(C(O)C(O)C(O)C(OC2(C(C1(C=C(O)C(O)=C(O)C=1))=[O+]C5(=C(C=2)C(OC4(C(O)C(O)C(O)C(COC(=O)C=CC3(C=CC(O)=C(O)C=3))O4))=CC([O-])=C5)))O6) C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(O)=C(O)C=C(C=2)C4(C(OC3(OC(CO)C(O)C(O)C(O)3))=CC7(=C([O+]=4)C=C([O-])C=C(OC6(C(O)C(O)C(O)C(COC(=O)C=CC5(=CC=C(O)C(O)=C5))O6))7)))) RXN-11059 N-ACETYL-SEROTONIN CPD-12017 CC(=O)NCCC2(=CNC1(=C(C=C(O)C=C1)2)) CC(=O)NCCC1(=CNC2(=CC=C(OS([O-])(=O)=O)C=C12)) RXN-16528 R-6-HYDROXYNICOTINE CPD-14077 C1(CC[CH]([N+](C)1)C2(C=NC(O)=CC=2)) C1(CC=C([N+](C)1)C2(C=NC(O)=CC=2)) RXN-8883 CPD-9215 CPD-9214 CC7(CCC8(C(C)C3(C(CC2(C4(CC=C1(CC(CCC(C)1C(CCC(C)23)4)OC5(C(C(C(C(CO)O5)O)O)OC6(C(C(C(C(C)O6)O)O)O))))))[N+](C7)8))) CC8(CCC9(C(C)C3(C(CC2(C4(CC=C1(CC(CCC(C)1C(CCC(C)23)4)OC5(C(C(C(C(CO)O5)OC6(C(C(C(C(C)O6)O)O)O))O)OC7(C(C(C(C(C)O7)O)O)O))))))[N+](C8)9))) R305-RXN CPD-616 CPD-617 CC1(C(=C(C=C(C=1)O)O)O) CC(=O)CC(CC(C([O-])=O)=O)=O RXN-8496 CPD-8677 CPD-8679 CCCCCC=CC=CC(CCCCCCCC([O-])=O)OO CCCCCC=CC=COC=CCCCCCCC([O-])=O 1.8.4.9-RXN SO3 APS [O-]S([O-])=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OS(=O)([O-])=O)([O-])=O RXN-5423 CPD-341 INDOLE-3-GLYCOL C2(=C(CCO)C1(C=CC=CC=1N2)) C2(=C(C1(C=CC=CC=1N2))C(O)CO) RXN-10910 CPD-11875 CPD-11876 COC1(=C(O)C=CC(C(O)C[N+])=C1) COC1(=C(O)C=CC(C(O)C=O)=C1) RXN-5284 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M DIVINYL-PROTOCHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(=O)CC(=O)OC)C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C9(C(C)=C(CCC(=O)[O-])C5(=N([Mg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g]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) RXN-17087 CPD-18472 CPD-10848 CC12(OC(=O)C(Cl)C(OC(=O)C(Cl)1)2) CC1(=C(Cl)C(=O)OC(=CC([O-])=O)1) RXN66-353 PREGNENOLONE CPD66-28 CC(=O)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(=O)[CH]3(CC[CH]4([CH]2(CC=C1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) 4.1.1.82-RXN CPD-235 CPD-551 C(C(=O)C([O-])=O)P([O-])(O)=O [CH](CP([O-])(O)=O)=O 2.1.1.84-RXN CPD-10527 345-TRIHYDROXY-367-TRIMETHOXYFLAVO COC2(C=C3(OC(C1(=CC=C(O)C(O)=C1))=C(OC)C(=O)C(=C(O)C(O)=2)3)) COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(OC)=3)OC)) RXN-16570 CPD-17859 CPD-17860 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)O)NC(C)=O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC2(OC(C(=O)[O-])C(O)C(NC(=O)C)C(NC(=O)C)2))NC(C)=O))[O-])C RXN-9242 CPD-9870 CPD-9872 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C)C RXN-12879 CPD-11534 CPD-13920 CC4(C3(CCC2(C1(CCCC(C1CCC2(C3)C=4)(C)C)C))) CC4(C3(CC[CH]2(C1(CC(O)CC([CH]1CCC2(C3)C=4)(C)C)C))) RXN-11354 CPD-7535 CPD-7526 CC(=CCCC(C)=CCCC(C)=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C CC(=CCCC(=CCCC(C)=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(CCC=C(C)C)C)C)C)C)C RXN-11301 CPD-11998 CPD-12260 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)[O-])[N+])C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)[O-])C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)[O-])[N+])C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)[O-])C(NC(C)=O)2))C(O)C(NC(=O)C)3))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)[O-])[N+])C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)[O-])C(NC(C)=O)4))C)C)C)C)C)C RXN-982 ARSENATE CPD-763 [As](=O)(O)([O-])[O-] [As](O)([O-])O RXN-7593 4-IMIDAZOLONE-5-PROPIONATE 4-OXOGLUTARAMATE C(C1(C(=O)N=CN1))CC(=O)[O-] C(CC(=O)[O-])C(C(N)=O)=O RXN-12095 DEHYDRO-3-DEOXY-L-RHAMNONATE CPD-13044 CC(O)C(O)CC(=O)C([O-])=O CC(O)C(=O)CC(=O)C([O-])=O RXN-17568 CPD-18984 ISO-PROPANOL CCC CC(O)C RXN-11550 CPD-12505 CPD-12506 CN1(C(=O)N(C)C2(=C1C(=O)N(C)C(=O)N(C)2)) CN1(C(=O)N(C)C2(=C1C(=O)N(C)C(OC)=N2)) PSERTRANSAMPYR-RXN 3OH-4P-OH-ALPHA-KETOBUTYRATE 4-PHOSPHONOOXY-THREONINE C(C(C(C([O-])=O)=O)O)OP([O-])(=O)[O-] C(=O)([O-])C([N+])C(O)COP([O-])(=O)[O-] BISPHOSPHOGLYCERATE-MUTASE-RXN DPG 23-DIPHOSPHOGLYCERATE C(C(O)C(OP(=O)([O-])[O-])=O)OP(=O)([O-])[O-] C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(=O)[O-] MALEYLACETATE-REDUCTASE-RXN 3-KETO-ADIPATE CPD-294 C(=O)([O-])CC(=O)CCC(=O)[O-] C(=CC(=O)[O-])C(=O)CC([O-])=O RXN-8475 CPD-8664 CPD-8665 CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)C=CC=C(C)C(=O)OC1(OC(C(C(C1O)O)O)COC2(C(C(O)C(C(CO)O2)O)O)) CC(C=CC=C(C)C(=O)OC1(C(C(O)C(C(O1)CO)O)O))=CC=CC=C(C)C=CC=C(C)C(=O)OC2(OC(C(C(C2O)O)O)COC3(C(C(O)C(C(CO)O3)O)O)) RXN-15323 CPD-14999 CPD-16529 C(O)C1(C(O)C(O)C(O)C(O1)OCC3(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))C(O3)OC5(C(C4(=CC=C(O)C(O)=C4))=[O+]C6(C(C=5)=C([O-])C=C(O)C=6)))) COC1(=C(O)C=CC(=C1)C=CC(=O)OCC2(C(O)C(O)C(O)C(O2)OCC4(C(O)C(O)C(OC3(OCC(O)C(O)C(O)3))C(O4)OC6(C(C5(=CC=C(O)C(O)=C5))=[O+]C7(C(C=6)=C([O-])C=C([O-])C=7))))) RXN6666-5 34-DIHYDROXYPHENYLACETALDEHYDE CPD-782 C1(=CC(=C(O)C=C1C[CH]=O)O) C([O-])(=O)CC1(C=CC(=C(C=1)O)O) RXN-17580 ETHYLENE-CMPD CPD-19003 C=C C1(OC1) P-PANTOCYSLIG-RXN 4-P-PANTOTHENATE R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE CC(C(C(=O)NCCC(=O)[O-])O)(COP([O-])([O-])=O)C CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NC(CS)C(=O)[O-] RXN-12409 CPD-13383 CPD-13389 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C([N+])CC3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C([N+]C)CC3))) RXN66-166 CPD-2742 CPD-3185 C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) C1(=O)(CC[CH](N(C)1)C2(C=N(=O)C=CC=2)) RXN-12720 SELENATE CPD-13713 O=[Se](=O)([O-])[O-] C(OP(=O)([O-])O[Se](=O)(=O)O)C1(OC(C(O)C(O)1)N3(C=NC2(C(N)=NC=NC=23))) RXN-15018 CPD-15904 CPD-15905 CC(C(C)O)NC(C)=O CC(C(C)O)[N+] RXN-17049 CPD-18413 CPD-18424 CC2(CCC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-9896 3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE 4-TRIMETHYLAMMONIOBUTANAL C[N+](CCCC(C(C([O-])=O)[N+])O)(C)C C(CC[CH]=O)[N+](C)(C)C 2.8.2.26-RXN CPD-1822 QUERCETIN-33-BISSULFATE C1(C(=CC(=C(C=1)O)O)C3(OC2(C(=C(C=C(C=2)[O-])O)C(C(OS(=O)(=O)[O-])=3)=O))) C3(C(C1(=C(C(=O)C2(C(O1)=CC(=CC(O)=2)[O-]))OS(=O)(=O)[O-]))=CC(=C(O)C=3)OS(=O)([O-])=O) RXN-13109 3-METHYLXANTHINE XANTHINE CN1(C(NC(C2(=C1N=CN2))=O)=O) C12(NC(=O)NC(C=1N=CN2)=O) RXN-1125 SINAPYL-ALCOHOL SINAPALDEHYDE COC1(C=C(C=CCO)C=C(OC)C(O)=1) COC1(C=C(C=CC=O)C=C(OC)C(O)=1) R307-RXN CPD-623 CPD-8130 C1(C=C(O)C=C(O)C=1) C1(C=C(C(=CC(O)=1)O)O) RXN-15076 CPD-15964 CPD-15965 C(C(C(O)C([O-])=O)C([O-])=O)P([O-])(O)=O C(CC(=O)C(=O)[O-])P([O-])(O)=O RXN-8515 CPD-8695 CPD-8705 CC(C)C1(=CC[CH]2(C3(CCCC(C)(C)[CH](CCC(=C1)2)3)C)) CC(C3(=CCC2(C1(C(C(CCC1)(CO)C)CCC2=C3)C)))C RXN-15511 23-DIPHOSPHOGLYCERATE G3P C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(=O)[O-] C(OP(=O)([O-])[O-])C(O)C(=O)[O-] RXN-7227 CPD-6645 KIEVITONE-CPD CC(C)=CCC3(C(=CC(=C1(C(OC=C(C1=O)C2(C(O)=CC(O)=CC=2))=3))O)[O-]) CC(=CCC1(=C(C=C(C2(=C1OCC(C2=O)C3(C=CC(=CC=3O)O)))O)[O-]))C PNKIN-RXN PYRIDOXINE PYRIDOXINE-5P CC1(=NC=C(C(=C1O)CO)CO) CC1(=NC=C(COP([O-])(=O)[O-])C(=C(O)1)CO) RXN-8275 INDOLE-CARBOXY-HYDRO-THIAZOLE THIAZOL-YL-INDOLE C1(=C(C2(C=CC=CC(N1)=2))C3(=NC(C([O-])=O)CS3)) C3(N=C(C2(=CNC1(C=CC=CC=12)))SC=3) RXN-15937 CPD-17170 CPD-17169 C(CC([N+])CC(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)))NC(=[N+])N CC(C)CC([N+])C(=O)NC(CCNC(=[N+])N)CC(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)) RXN-10945 CPD-1107 INOSITOL-1456-TETRAKISPHOSPHATE C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(O)1) RXN-11541 CPD-697 CPD-12501 CC(C(C(C(C(C)C2(C3(CCC4(C1(CC(C(C[CH]1C(=O)OCC([CH](CC2)3)4)O)O)C))(C)))O)O)C)C CC(C(C(C(C(C2(C3(CCC4(C1(CC(C(C[CH]1C(=O)OCC(C(CC2)3)4)O)O)C))(C)))C)O)O)C)CO RXN-8683 CPD-8908 CPD-8906 COC1(=CC(=CC=C(O)1)CC3(C(CO)C(C2(C=CC(O)=C(OC)C=2))OC3)) COC1(=CC(=CC=C(O)1)C4(OC[CH]3(C(C2(C=CC(O)=C(OC)C=2))OC[CH]34))) 1.3.1.25-RXN CPD-290 CATECHOL C([O-])(=O)C1(O)(C=CC=CC(O)1) C1(C=CC(=C(C=1)O)O) 2.8.1.6-RXN DETHIOBIOTIN BIOTIN CC1(NC(=O)NC1CCCCCC(=O)[O-]) C1(SC(CCCCC(=O)[O-])[CH]2(NC(=O)N[CH]12)) RXN-9130 2-OXINDOLE-3-ACETIC-ACID DIOXINDOLE-3-ACETATE C(CC2(C(=O)NC1(=CC=CC=C12)))([O-])=O C([O-])(=O)CC1(O)(C(=O)NC2(C=CC=CC1=2)) RXN-13904 CPD-14910 CPD-14911 COC3(=C(OC)C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)[O-])) COC3(=C(OC)C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)OC4(C(C(C(O)C(O4)CO)O)O))) RXN-MG-PROTOPORPHYRIN-METHYLESTER-SYN MG-PROTOPORPHYRIN MG-PROTOPORPHYRIN-MONOMETHYL-ESTER C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(CCC(=O)[O-])C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(CCC(=O)OC)C(N56)=C7))))8)))) RXN-14844 CPD-15721 CPD-15729 CCC1(O)(CC(=O)C2(=C(C(C(OC)=O)1)C=C3(C(=C(O)2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) CCC(=O)CC(=O)C1(=C(CC(OC)=O)C=C2(C(=C(O)1)C(=O)C3(=C(C(=O)2)C=CC=C(O)3))) 1.1.1.251-RXN GALACTITOL-1-PHOSPHATE CPD-15828 C(OP(=O)([O-])[O-])C(O)C(O)C(O)C(O)CO C(O)C(=O)C(O)C(O)C(O)COP([O-])(=O)[O-] RXN-16549 CPD-17805 CPD-17804 CCC=CC=CCCCCCCCCO CCC=CC=CCCCCCCCCOC(C)=O RXN-9948 CPD-10055 CPD-10058 C=C(C1(CC(C(CC1)(O)C)O))C C=C(C1(CCC(O)(C)C(=O)C1))C RXN-16815 CPD-18132 CPD-18133 [CH](=O)C=CC1(=CC=C(C([O-])=O)OC(O)1) [CH](=O)C=CC1(=CC=C(C([O-])=O)OC(=O)1) RXN-11178 CPD-12135 CPD-12136 C([O-])(=O)C(CC([N+])C(=O)[O-])C1(C(O)=CC=C(CC([N+])C([O-])=O)C=1) C([O-])(=O)C(CC([N+])C(=O)[O-])C1(C(=O)C=CC(CC([N+])C([O-])=O)C=1) RXN-16862 CPD-18186 CPD-18187 CC(=O)CC1(C(=O)C2(C(O)=C(OC)C=C(OC)C(C(=O)C=1CO)=2)) CC3(O)(OCC2(C(=O)C1(=C(C(O)=C(OC)C=C(OC)1)C(=O)C=2C3))) RXN-12345 CHORISMATE CPD-16467 C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) C=C(C(=O)[O-])OC1(=CC=CC(C([O-])=O)=C1) IMPCYCLOHYDROLASE-RXN IMP PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) C(OP([O-])(=O)[O-])C2(C(O)C(O)C(N1(C=NC(C(=O)N)=C(NC=O)1))O2) RXN-15460 CPD-9413 CPD-16701 CC1(=CCCC(C)=CCC(C(C(=O)[O-])=C)CC1) CC1(CCC=C(C)CC(O)C(C(C(=O)[O-])=C)CC=1) RXN1A0-6312 CPD1A0-6105 CPD1A0-6106 CC(=O)C2(=C(CC(O)CC([O-])=O)CC1(C=CC=C(O)C=1C(=O)2)) CC2(O)(O[CH](CC(=O)[O-])CC1(CC3(C=CC=C(O)C(C(=O)C=12)=3))) RXN-15260 6-PYRUVOYL-5678-TETRAHYDROPTERIN CPD0-1718 CC(=O)C(=O)[CH]1(CNC2(N=C(N)NC(=O)C(N1)=2)) C1(=NC2(=C(NC1)N=C(N)NC(=O)2)) RXN-7676 CHLOROPHYLLIDE-A CPD-7015 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(CO)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-12232 CPD-13160 CPD-13161 C(OP(=O)([O-])OP(=O)([O-])OC1(OC(CO)C(O)C(O)C([N+])1))C2(OC(C(O)C(O)2)N4(C=NC3(C(=O)NC(N)=NC=34))) CC(=O)NC4(C(O)C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))4) RXN-8712 SEROTONIN CPD-8937 C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) C(C=CC1(=CC=CC=C1))(=O)NCCC3(C2(C=C(O)C=CC=2NC=3)) 6-OXOHEXANOATE-OXIDATION-RXN 6-OXO-HEXANOATE ADIPATE C(CC=O)CCC(=O)[O-] C(CC([O-])=O)CCC(=O)[O-] RXN-9868 CPD-10608 CPD-294 C1(=CC(=O)OC(=CC(=O)[O-])1) C(=CC(=O)[O-])C(=O)CC([O-])=O RXN-9746 CPD-9138 CPD-10453 CC1(C([N+](=O)[O-])=CC([N+](=O)[O-])=CC([N+]([O-])=O)=1) CC1(C([N+](=O)[O-])=CC(N=O)=CC([N+]([O-])=O)=1) RXN-11432 CPD-12396 CPD-12397 CSCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO CSCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO RXN-16939 GERANIOL CPD-18262 CC(C)=CCCC(=CCO)C CC(=CCCC(=CCOC1(C(C(C(O)C(O1)CO)O)O))C)C RXN-10720 CPD-476 KYNURENATE C(C(CC(C1(C(=CC=CC=1)N))=O)=O)([O-])=O C1(C=C2(C(=CC=1)N=C(C(=O)[O-])C=C([O-])2)) RXNQT-4166 CPDQT-27 CPDQT-32 CSCCCCC(=O)C([O-])=O CSCCCCC(O)(CC(=O)[O-])C(=O)[O-] RXN-9451 CPD-10083 CPD-10088 CC(=O)NC(CC1(C=CC(O)=CC=1))C(=O)NC2(C(O)C(OC(CO)2)N3(C4(=C(N=C3)C(NC)=NC=N4))) CC(=O)NC(CC1(C=CC(O)=CC=1))C(=O)NC2(C(O)C(OC(CO)2)N3(C4(=C(N=C3)C(N(C)C)=NC=N4))) RXN-9484 CPD-10165 CPD-10166 CC(O)CCCC(O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) CC(=O)CCCC(O)C1(=C(O)C2(=C(C=C([O-])1)C(=O)C3(=C(C(=O)2)C(O)=CC([O-])=C3))) RXN-8086 CPD-7610 CPD-7612 CC3(CC4(C2(=CCC5(C1(CCC(C(C1CCC(C2(CCC(C(C3)O)4C)C)5C)(CO)C)O)C))))C CC4(C)(C[CH]3(C2(=CC[CH]1(C6(C)([CH](CCC(C)1C(C)2CCC(C)3C(O)C4)C(C)(CO)C(OC5(OC(C(=O)[O-])C(O)C(O)C(O)5))CC6))))) ALKANAL-MONOOXYGENASE-FMN-LINKED-RXN FMNH2 FMN CC2(=CC1(NC3(C(=O)NC(=O)NC(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)=3))) CC2(=CC1(N=C3(C(=O)[N-]C(=O)N=C(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)3))) RXN-10729 CPD-11553 CPD-11557 CC2(C(C1(=CC([O-])=CC(=O)O1))=C(O)C=C(O)C=2) CC3(C=C(O)C=C(OC1(OC(CO)C(O)C(O)C(O)1))C(C2(=CC(OC)=CC(=O)O2))=3) RXN-13494 CPD-14485 CPD-14483 CC4(C)(C3(CCC2(C)(C1(C)(CCC5([CH](C1=CC(C2C(C)3CCC(O)4)=O)CC([CH]=O)(C)CC5)C)))) CC4(C)(C3(CCC2(C)(C1(C)(CCC5([CH](C1=CC(C2C(C)3CCC(O)4)=O)CC(C([O-])=O)(C)CC5)C)))) RXN-1349 12-OXO-CIS-9-DODECENOATE 12-OXO-TRANS-10-DODECENOATE [CH](=O)CC=CCCCCCCCC(=O)[O-] [CH](C=CCCCCCCCCC(=O)[O-])=O 2.1.1.88-RXN 334578-HEXAHYDROXYFLAVONE 33457-PENTAHYDROXY-8-METHOXYFLAVON C1(C=C(C(=CC=1C3(=C(C(C2(=C(C=C(C(=C2O3)O)O)O))=O)[O-]))O)O) COC3(C(=CC(=C2(C(C(=C(C1(=CC=C(C(=C1)O)O))OC2=3)[O-])=O))O)O) RXN-15738 CPD-16961 CPD-16962 CC1(C)(OC23(OC1C(=O)C=C2[CH]4(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) CC1(C)(OC23(OC1C(=O)C=C2C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) RXN-10647 CPD-11449 CPD-11450 CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(O)CC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CC(O)C(O)(C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(O)CC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CC(OC2(C(O)C(O)C(O)C(C)O2))C(O)(C)C)C)C RXN0-6575 CPD0-1699 CPD-13043 C1(NC2(N=C(N)NC(=O)C(NC1C(=O)[O-])=2)) C12(=C(C(C([O-])=O)=CN1)C(=O)NC(N)=N2) RXN66-141 CPD-3193 CPD-14094 C1(N=CC=CC=1C(O)CCC(=O)[O-]) C1(=C(C(CCC(=O)[O-])=O)C=CC=N1) AMYLOMALT-RXN MALTOTETRAOSE MALTOTRIOSE C(C4(OC(OC3(C(OC(OC2(C(OC(OC1(C(OC(O)C(C1O)O)CO))C(C2O)O)CO))C(C3O)O)CO))C(C(O)C4O)O))O C(C1(OC(C(C(C1O)O)O)OC2(C(OC(C(C2O)O)OC3(C(OC(C(C3O)O)O)CO))CO)))O 5-AMINOLEVULINIC-ACID-SYNTHASE-RXN GLY 5-AMINO-LEVULINATE C([N+])C([O-])=O C(C(C[N+])=O)CC([O-])=O 2.7.4.24-RXN 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P CPD-11938 C1(OP([O-])([O-])=O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(OP(=O)([O-])[O-])(C(OP(=O)([O-])[O-])C(OP([O-])(=O)OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(OP([O-])(=O)[O-])([O-])=O)C(OP([O-])([O-])=O)1) 1.1.1.283-RXN LACTALD METHYL-GLYOXAL CC([CH]=O)O CC([CH]=O)=O RXN-14085 CPD-15078 CPD-15082 C1(=CC=C(C=C1)C(=O)CC(=O)C2(=C(O)C=C(O)C=C(O)2)) C1(C=CC(=CC=1)C(=O)CC(=O)C3(C(O)=C(C2(C(C(C(O)C(O2)CO)O)O))C([O-])=CC(O)=3)) RXN-3761 BIOCHANIN-A CPD-3622 COC1(C=CC(=CC=1)C2(=COC3(C(C(=O)2)=C(C=C(C=3)[O-])O))) COC3(C=CC(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC(O)=3) RXN-17151 CPD-18544 CPD-18536 C(C(C(O)C(C1(C(=CC=CC=1)N))=O)=O)([O-])=O C([O-])(=O)C1(C(O)=C(O)C2(C=CC=CC(N=1)=2)) RXN-11397 CPD-12366 CPD-12367 C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C(=O)NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C(=O)NC2(C(=O)NC(N)=NC=23))) L-3-CYANOALANINE-SYNTHASE-RXN HCN CPD-603 C#N C(CC(N)C(=O)[O-])#N RXN-15591 CPD-12805 CPD-16826 CC(C)C1(CCC3(C)(C=1CCC(C)[CH]2(CCC(C)=C2C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(C)=C2C3))) RXN-8325 CPD-8093 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-11255 CPD-12208 CPD-12207 C1(C=C(O)C=CC=1C=CC(=O)CC([O-])=O) C1(=CC=C(C=C1)C=CC(CC(=O)C=CC2(C=CC(O)=CC=2))=O) RXN-14358 CPD-14808 CPD-15236 C1(C(C(C(C(C1O)O)=O)O)O)O C1(C(C(C(C(C1O)=O)O)=O)O)O RXN-2948 INDOLE_ACETATE_AUXIN INDOLE-3-ACETYL-GLN C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C1(NC2(C=CC=CC(C(CC(=O)NC(CCC(=O)N)C([O-])=O)=1)=2)) RXN-12089 SPERMIDINE PUTRESCINE C([N+])CC[N+]CCCC[N+] C([N+])CCC[N+] RXN-12977 CPD-14017 MANNOSE-1P C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(CO)OC(O)C(O)C(O)2)) C(O)C1(OC(OP(=O)([O-])[O-])C(O)C(O)C(O)1) RXN-8378 CHLOROPHYLL-A CPD-8155 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC5(C(C)=C6(C=C1(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=N1)C3(C(C(OC)=O)C(=O)C2(=C(C)C(NC2=3)=CC4(C(CC)=C(C)C(N=4)=CC=5N6)))))) RXN-16691 CPD-17969 CPD-18809 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C([O-])=O)C(NCC([O-])=O)=O)C(OC1(OC(CO)C(O[R])C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C([O-])=O)C(NCC([O-])=O)=O)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O[R])C(O)C(NC(=O)C)1))C3(COC(C(NC(=O)C)2)O3)) RXN-11270 CPD-12218 BENZALDEHYDE C(CC(O)C1(=CC=CC=C1))([O-])=O C(=O)C1(=CC=CC=C1) RXN-12009 CPD-12969 CPD-12970 C(C(O)P([O-])(=O)O)OP([O-])(=O)[O-] C(C(=O)P(=O)([O-])[O-])OP([O-])(=O)[O-] RXN0-5127 CPD0-938 CPD0-939 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC%11(C([O-])=O)(OC(C(O)CO)C(OC9(OC(C(CO)O)C(C(OC8(OC(C(COC3(OC(C(CO)O)C(C(O)C3O)O))O)C(C(OC5(C(C(C(C(COC4(OC(CO)C(O)C(O)C(O)4))O5)O)OC6(C(C(C(C(CO)O6)O)O)OC7(C(O)C(C(C(CO)O7)O)O)))O))C8O)OP([O-])(=O)[O-]))C9O)OP([O-])(=O)[O-]))C(OC%10(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C%10))C%11))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC%11(C(C(OC(COC%10(C(=O)[O-])(O[CH](C(O)CO)C(OC8(OC(C(O)CO)C(OP([O-])([O-])=O)C(OC7(OC(C(O)COC1(OC(C(O)CO)C(O)C(O)C(O)1))C(OP([O-])(=O)[O-])C(OC6(OC(COC2(OC(CO)C(O)C(O)C(O)2))C(O)C(OC5(OC(CO)C(O)C(O)C(OC4(OC(COC3(OC(C(O)CO)C(O)C(O)C(O)3))C(O)C(O)C(O)4))5))C(O)6))C(O)7))C(O)8))C(OC9(O[CH](C(CO)O)C(O)C(O)C9)C(=O)[O-])C%10))C%11OP([O-])([O-])=O)OCC%12(OC(OP(=O)([O-])[O-])C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)%12))NC(CC(OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O) RXNQT-4364 CPDQT-434 CPD-8913 C(NC(=S)SCC(NC(=O)C([N+])CCC(=O)[O-])C(=O)NCC(=O)[O-])C1(=CNC2(=C1C=CC=C2)) C1(NC2(C(C(C[N+])=1)=CC=CC=2)) RXN66-479 CPD-14926 CPD-14927 CC(C)CCCC(C)CCCC(C)CCCC(C)=C[CH]=O CC(C)CCCC(C)CCCC(C)CCCC(C)=CC(=O)[O-] 5.3.1.23-RXN CPD-444 CPD-1063 CSCC1(OC(OP([O-])(=O)[O-])C(C1O)O) CSCC(O)C(O)C(=O)COP([O-])(=O)[O-] RXN-14296 CPD-15194 CPD-15195 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=CC(OC)=C(N)1)O) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=CC(OC)=C(N)1)O) RXN-12023 CPD-13001 CPD-7858 CCC3(C[N+]4(CCC2(C1(C=CC=CC=1NC=2C(CC(C=3)C4)(C(=O)OC)C9(C(OC)=CC8(N(C5(C7(C6(C(C(C5(C(OC)=O)O)OC(=O)C)(CC)C=CC[N+]6CC7))(C=8C=9)))C)))))) CCC3(C[N+]4(CCC2(C1(C=CC=CC=1NC=2C(CC(C3)C4)(C(=O)OC)C9(C(OC)=CC8(N(C5(C7(C6(C(C(C5(C(OC)=O)O)OC(=O)C)(CC)C=CC[N+]6CC7))(C=8C=9)))C))))))O RXN-4804 CPD-4662 CPD-4661 C=C(C1(CC2(C(C(CCC(=CC1)2)O)C)C))C C=C(C1(CC2(C(C(CC(C(=CC1)2)O)O)C)C))C RXN-13967 CPD1F-766 CPD-7138 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) RXN-12054 CPD-13020 CPD-13016 C([N+])CC1(C=CC(=CC=1)OC2(C=C(I)C(O)=C(I)C=2)) C([N+])CC1(=CC=C(C=C1)OC2(C=C(I)C(O)=CC=2)) 1.14.12.4-RXN CPD-1071 CPD-565 CC1(=C(C=C(C=N1)C([O-])=O)O) CC(=O)NC=C(CC([O-])=O)C([O-])=O RXN-17235 CPD-18655 CPD-18656 CCC(=O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(=O)C(C)=CCCCC(O)CC(O)CCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) RXN-3625 CPD-3502 FORMONONETIN COC3(C=CC(C2(C(OC1(=C(C=CC(O)=C1)C(=O)2))O))=CC=3) COC1(=CC=C(C=C1)C3(=COC2(C(=CC=C(O)C=2)C3=O))) RXN-13570 HYDROXYLAMINE NITRIC-OXIDE NO N=O RXN-13785 CPD-11685 CPD-520 C(O)C4(OC(OC1(=CC=C(C=C(O)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))))C(O)C(O)C(O)4) C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) RXN-8536 CPD-8726 CPD-8727 C=CC1(C)(CC2(=CCC3(C(C)(CO)CCCC(C)(C(CC1)2)3))) C=CC1(C)(CC2(=CCC3(C(C)(C(O)O)CCCC(C)(C(CC1)2)3))) RXN-14298 CPD-15195 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=CC(OC)=C(N)1)O) CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C 24-DICHLOROPHENOL-6-MONOOXYGENASE-RXN 24-DICHLOROPHENOL 35-DICHLOROCATECHOL C1(C=C(O)C(Cl)=CC=1Cl) C1(C(Cl)=CC(=C(C(Cl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g]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-16949 CPD-18274 CPD-18272 CC1(C=CC(=CC(O)=1)C([O-])=O) CC1(C(O)=CC(C(=O)[O-])=C(O)C=1) RXN-10912 DIHYDROXYPHENYLGLYCOLALDEHYDE CPD-11879 C(=O)C(O)C1(C=CC(O)=C(O)C=1) C(=O)([O-])C(C1(=CC=C(O)C(O)=C1))O RXN0-4022 7-AMINOMETHYL-7-DEAZAGUANINE 7-CYANO-7-DEAZAGUANINE C([N+])C2(C1(C(=O)NC(N)=NC=1NC=2)) C12(=C(C(NC(=N1)N)=O)C(=CN2)C#N) RXN-14858 CPD-15776 THZ CC1([N+](=CSC=1CCO)CC2(C(O)=NC(=NC=2)C)) CC1(N=CSC(CCO)=1) RXN-9179 CPD-9749 CPD-9741 CC(C2(C(=C(C(=C1(C(C(C(CC1=O)C)=O)=2))C=O)[O-])O))C CC(=CCC1(C2(C(C3(C(C(C(C)(CC=C1C)2)=O)=C(C(=C(C=3C=O)[O-])O)C(C)C))=O)))C RXN-9182 CPD-9750 CPD-9746 CC(C2(=C(C(=C(C1(=C(C(C(CC1=O)C)=O)2))C=O)[O-])OC))C CC(=CCCC1(CC2(C(C3(=C(C(C(C)(CC=1)2)=O)C(=C(C(=C3C=O)[O-])OC)C(C)C))=O)))C MALIC-NADP-RXN MAL CARBON-DIOXIDE C(=O)([O-])CC(O)C([O-])=O C(=O)=O RXN-13850 CPD-14861 CPD-14863 COC3(C(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) COC4(C(O)=C3(C(=O)C(=C(C2(C(O)=C(OC1(C(C(C(O)C(O1)CO)O)O))C(OC)=CC=2))OC3=CC(OC)=4)OC)) METHYLTHIOADENOSINE-NUCLEOSIDASE-RXN 5-METHYLTHIOADENOSINE CPD-560 CSCC1(OC(C(O)C(O)1)N3(C=NC2(=C(N)N=CN=C23))) CSCC1(OC(C(C1O)O)O) RXN-14918 CPD-15838 CPD-15836 CC(=CCCC(=CCCC(=CCCC1(C)(OC2(C(CC1)=CC(=C(C)C=2C)O)))C)C)C CC(=CCCC(=CCCC(=CCCC1(C)(OC2(C(CC1)=C(C(=C(C=2C)C)O)C)))C)C)C RXN-13603 CPD-14596 CPD-10277 CCC(OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))(C#N)C CCC(OC1(OC(CO)C(O)C(O)C(O)1))(C#N)C RXN-16084 CPD-17333 CPD-17334 CC2(C(=O)C1(=C(COC(=O)1)C3(C)(C=2OC4(C)([CH](C3)C5(C)([CH](CC4)C(C)(C)C(O)CC5))))) CC2(C(=O)C1(=C(COC(=O)1)C3(C)(C=2OC4(C)([CH](C3)C5(C)([CH](CC4)C(C)(C)C(=O)CC5))))) RXN-9467 DTDP-RHAMNOSE DTDP-L-DIHYDROSTREPTOSE CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(O)C(O)C(O)2))O3)) CC3(=CN(C2(OC(COP(OP(OC1(C(C(CO)(O)C(O1)C)O))([O-])=O)([O-])=O)C(C2)O))C(NC(=O)3)=O) RXN-16972 CPD-18293 CPD-18292 C(O)C1(C=C(C(=O)[O-])C=CC=1O) C(=O)C1(C=C(C(=O)[O-])C=CC=1O) RXN1G-121 CPD1G-0 CPD1G-120 C(O)C2(C(C(C([N+])C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2)O)O) C(O)C2(C(C(C(NC(=O)C([N+])CS)C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2)O)O) 2.5.1.39-RXN SOLANESYL-PYROPHOSPHATE NONAPRENYL-4-HYDROXYBENZOATE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-] CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C)C RXN-8780 L-SORBOSONE CPD-9055 [CH](=O)C(C(C(C(CO)O)O)O)=O C(O)C(O)C1(C(O)C(=O)C(O)O1) RXN66-15 CPD-8610 CPD-8611 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)(CO)C(O)CC3)))CC4)))C RXN-15963 CPD-17200 CPD-17203 CC(C)=CCC7(C=CC6(=C(C5(=C(C4(C)(C2(C)(C(O)(C13(OC(C(O)C(OC1CC2)C(OCC=C(C)C)(C)C)3))CC[CH]4C5)))N6))C(CC=C(C)C)=7)) CC(C)=CCOC(C)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC8(=C6C9(CC7(C(C(C)(C)OC(C)(C)7)C(=O)C(C=C8)=9)))))))) DHSHIKIMATE-DEHYDRO-RXN 3-DEHYDRO-SHIKIMATE 3-4-DIHYDROXYBENZOATE C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] RXN-15224 CPD-1099 CPD-16418 C(OC1(C(C(C(C(CO)O1)O)O)O))C2(C(C(C(C(O2)OC3(CO)(C(C(C(CO)O3)O)O))O)O)O) C(O)C1(C(C(O)C(C(O1)OC2(C(C(CO)OC(CO)2OC4(C(C(C(C(COC3(C(C(C(C(CO)O3)O)O)O))O4)O)O)O))O))O)O) R222-RXN CPD-371 CPD-195 CCCCCCC[CH]=O CCCCCCCC(=O)[O-] RXN-15549 CPD-16791 CPD-16792 C(NC(=[N+])N)CCC([N+])C(NC(C(=O)[O-])C=CCP(=O)([O-])O)=O CC(C)C([N+])C(=O)NC(CCCNC(=[N+])N)C(NC(C(=O)[O-])C=CCP(=O)([O-])O)=O RXN-14321 CPD-8815 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX C(C1(C(=CC(=CC=1)O)O))([O-])=O CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=C(C(O)=C1C)O)O))C)C)C)C)C)C LACTALDREDUCT-RXN PROPANE-1-2-DIOL LACTALD CC(CO)O CC([CH]=O)O RXN-11977 CPD-12955 CPD-12949 CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(CC([O-])=O)=O CC1(O)(CC2(O)([CH](C(=O)C1)C3(C(C(=O)C2)=C(O)C4(=C(C=3)C=CC=C(O)4)))) VICIANIN-BETA-GLUCOSIDASE-RXN R-VICIANIN CPD-12702 C3(OC(OCC2(OC(OC(C#N)C1(C=CC=CC=1))C(O)C(O)C(O)2))C(O)C(O)C(O)3) C(C(C1(C=CC=CC=1))O)#N RXN-14000 CPD1F-437 CPD-14849 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(O)C(O)C(CO)OC2OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O))) NICONUCADENYLYLTRAN-RXN NICOTINATE_NUCLEOTIDE DEAMIDO-NAD C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) C(OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(C([N+]1(C=CC=C(C([O-])=O)C=1))O2)O))C3(C(O)C(O)C(O3)N5(C=NC4(C(N)=NC=NC=45))) RXN-13987 CPD-14978 CPD-14984 C(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))C(O)C(O)C(O)4))(=O)C=CC5(C=CC(O)=CC=5) C(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))C(O)C(OC(=O)C=CC4(C=CC(O)=CC=4))C(O)5))(=O)C=CC6(C=CC(O)=CC=6) RXN-13488 CPD-14478 CPD-14479 C=C1(C(CCC2(C)(C(C(C3(=C(C)C(CC(C(O)C12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) C=C1(C(CC(O)C2(C)(C(C(C3(=C(C)C(CC(C(O)C12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) RXN-9763 CPD-7670 DMSO CSC CS(=O)C RXN-9732 CPD-10419 CPD-10420 C(C=CC(S(=O)(=O)[O-])=CC(=O)[O-])([O-])=O C([O-])(=O)CC1(S(=O)(=O)[O-])(C=CC(=O)O1) RXN-16845 ISOVITEXIN-2-O-B-D-GLUCOSIDE CPD-18169 C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C5(OC(CO)C(O)C(O)C(OC4(OC(CO)C(O)C(O)C(O)4))5)))) C1(C=C(O)C=CC=1C3(=CC(=O)C4(=C(O)C(=C(OC2(C(C(C(O)C(O2)CO)O)O))C=C(O3)4)C6(OC(CO)C(O)C(O)C(OC5(OC(CO)C(O)C(O)C(O)5))6)))) RXN-16340 CPD-8912 CPD-17592 COC1(C(O)=CC=C(C=1)CC3(C(CC2(C=C(OC)C(O)=CC=2))C(=O)OC3)) COC1(C=C(C=CC=1O)CC3(C(CC2(=CC(O)=C(C(=C2)OC)O))C(OC3)=O)) RXN-11296 CPD-12242 CPD-12243 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(C[N+])=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(C[N+])=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C RXN-17339 CPD-18739 CPD-18740 C1(C=CC(=CC=1)OC2(C=CC=CC=2)) C2(C=CC(OC1(=CC=CC(O)C(O)1))=CC=2) RXN-10722 CPD-11552 XANTHURENATE C(=O)([O-])C(=O)CC(=O)C1(C=CC=C(O)C(N)=1) C1(=CC2(=C(C(O)=C1)N=C(C=C([O-])2)C(=O)[O-])) RXNQT-4178 CPDQT-40 CPDQT-41 CSCCCCCCCC(C(O)C(=O)[O-])C(=O)[O-] CSCCCCCCCCC(=O)C([O-])=O RXN-17431 CPD-18842 CPD-18843 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(CC)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C=C)=C(N78)C=9)))))) RXN-12530 RUTIN CPD-520 CC1(C(O)C(O)C(O)C(O1)OCC2(C(O)C(O)C(O)C(O2)OC4(=C(C3(C=C(O)C(O)=CC=3))OC5(=C(C(=O)4)C(O)=CC(O)=C5)))) C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) RXN-13477 CPD-14465 CPD-14466 CC(C=O)C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))[N+]C) CC1(C=[N+](C)[CH]2(CC4(C3(=C([CH](C1)2)C=CC=C3NC=4)))) RXN-2209 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE 3-METHYLTHIOPROPYL-GLUCOSINOLATE CSCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) CSCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-11378 CPD-10258 CPD-12348 C=CCC=CCC=CCCCCCCCC1(=C(O)C(O)=CC(OC)=C1) C=CCC=CCC=CCCCCCCCC1(=C(O)C(OC)=CC(OC)=C1) 1.14.13.101-RXN CPD-8986 CPD-8987 CC=C1(CC(C(O)(C)C(=O)OCC2(=CCN3(CCC(OC(=O)1)C23)))C) CC=C1(CC(C(O)(C)C(=O)OCC2(=CC[N+]3(O)(CCC(OC(=O)1)C23)))C) RXN-14689 CPD-15528 CPD-12960 CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)OC7(CCC(C(C)O7)O))O))[N+](C)C))O)=O)O))=O)))O CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)OC7(CCC(C(C)O7)=O))O))[N+](C)C))O)=O)O))=O)))O RXN-16572 CPD-17864 CPD-17862 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC3(OC(C(=O)[O-])C(OC2(OC(C([O-])=O)C(O)C(O)C(NC(C)=O)2))C(NC(=O)C)C(NC(=O)C)3))NC(C)=O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC3(OC(C(=O)[O-])C(OC2(OC(C(NC(C(O)C)C(=O)[O-])=O)C(O)C(O)C(NC(C)=O)2))C(NC(=O)C)C(NC(=O)C)3))NC(C)=O))[O-])C RXN-7921 CPD-6994 CPD-7214 C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3O)O)O) RXN-11356 CPD-7526 CPD-7524 CC(=CCCC(=CCCC(C)=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(CCC=C(C)C)C)C)C)C)C CC(=CCCC(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(CCC=C(C)C)C)C)C)C)C RXN-12093 CPD-13043 7-CYANO-7-DEAZAGUANINE C12(=C(C(C([O-])=O)=CN1)C(=O)NC(N)=N2) C12(=C(C(NC(=N1)N)=O)C(=CN2)C#N) METHYLGUANIDINASE-RXN CPD-593 METHYLAMINE CNC(N)=[N+] C[N+] RXN-9353 CPD-9961 CPD-9962 CC1(C23(C(C(O)C1)=C(C)C(C)(C)C(C2)CC3)) CC1(C23(C(C(=O)C1)=C(C)C(C)(C)C(C2)CC3)) RXN-8006 CPD-7386 CPD-7138 C(O)C1(C(O)C(O)C(O)C(O1)OC4(C3(C=C([O-])C(C2(=CC=C(O)C(O)=C2))=[O+]C=3C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) RXN-10673 CPD-11470 CPD-11471 CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(CC=1C)OC2(OC(CO)C(O)C(O)C(O)2))(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C CC(C=CC=C(C=CC1(C(CC(CC=1C)OC2(OC(CO)C(O)C(O)C(O)2))(C)C))C)=CC=CC=C(C=CC=C(C=CC3(=C(CC(CC3(C)C)OC4(OC(CO)C(O)C(O)C(O)4))C))C)C RXN-10095 CPD-10839 CPD-10840 CC1(C(O)C(O)C(Cl)=C(Cl)C=1) CC1(=C(O)C(O)=C(Cl)C(Cl)=C1) RXN-8477 CPD-8661 CPD-8668 CC1(=C(C=O)C(C)(C)CC(O)C1) CC2(=C(C=O)C(C)(C)CC(OC1(C(C(C(C(O1)CO)O)O)O))C2) RXN-13070 CPD-2301 CPD-14083 C1(C(=C(O)N=C(O)C=1)O) C1(=C(C(=O)NC(O)=C1)[O-]) TECH2REDHAL-RXN 236-TRICHLOROHYDROQUINONE 26-DICHLORO-P-HYDROQUINONE C1(C(Cl)=C([O-])C(Cl)=C(Cl)C=1O) C1(C(=CC(Cl)=C(C=1Cl)[O-])O) RXN-7591 CPD-6201 CPD1F-137 C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) UREIDOGLYCOLATE-HYDROLASE-RXN CPD-1091 GLYOX C(O)(C([O-])=O)NC(N)=O [CH](C(=O)[O-])=O RXN-15016 CPD-15902 CPD-15903 CC(=C(C)NC(C)=O)NC(C)=O CC(C(C)=O)NC(C)=O ACETOOHBUTSYN-RXN 2-OXOBUTANOATE 2-ACETO-2-HYDROXY-BUTYRATE CCC(=O)C(=O)[O-] CCC(O)(C(=O)[O-])C(C)=O RXN-114 CPD-236 CPD-251 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C([O-])=O)(C)CC(=O)C=C([CH](CC2)3)4))C([O-])=O))) RXN-15739 CPD-16962 CPD-16963 CC1(C)(OC23(OC1C(=O)C=C2C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) C=CC(C)(C)C7(C6(=C(NC5(=C(C[CH]4(C(C)(C3(C)(C(O)(C2(=CC(=O)C1(OC(OC(C)(C)1)2CC3)))CC4))5))6))C=CC=7)) RXN1F-462 CPD-520 CPD1F-437 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) RXN-15484 CPD-16725 CPD-16727 C1(O)(OCC2(=CC(=O)OC(=C1)2)) C(O)C=C1(C(CO)=CC(=O)O1) RXN-8344 CPD-4 CPD-8122 C(OP([O-])(=O)[O-])C1(C([S-])=C(S)[CH]2([CH](O1)NC3(=C(N2)C(=O)NC(N)=N3))) C(OP([O-])(=O)OP([O-])(=O)OCC1(OC(C(O)C(O)1)N2(C=NC3(C(N)=NC=NC2=3))))C5(O[CH]4(NC6(N=C(NC(=O)C(N[CH]4C(=C5[S-])S)=6)N))) 2.5.1.64-RXN ISOCHORISMATE CPD-9924 C=C(C(=O)[O-])OC1(C=CC=C(C1O)C([O-])=O) C=C(C(=O)[O-])OC1(CC=C(C(=O)CCC(=O)[O-])C(C(O)1)C(=O)[O-]) PROGESTERONE-5-ALPHA-REDUCTASE-RXN CPD-293 PROGESTERONE CC(=O)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(=O)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-4228 CPD-712 CPD-3946 CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-11014 CPD-11955 CPD-11974 C([N+])CCCCN(O)C(CCC([O-])=O)=O C(N(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC([O-])=O)CCCC[N+] RXN-17376 CPD-9667 CPD-18794 C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O)C(=O)C=1) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O)C(O)C=1) AGMATIN-RXN AGMATHINE PUTRESCINE C(CCC[N+])NC(=[N+])N C([N+])CCC[N+] 3-SULFINOALANINE-AMINOTRANSFERASE-RXN 3-SULFINOALANINE 3-SULFINYL-PYRUVATE C(C([N+])C(=O)[O-])S([O-])=O C(S([O-])=O)C(=O)C(=O)[O-] RXN-12205 INDOLE-3-CARBOXALDEHYDE CPD-13135 C2(C=CC1(=C(C(C=O)=CN1)C=2)) C([O-])(=O)C1(=CNC2(=C1C=CC=C2)) RXN-2581 CPD-412 CAFFEOYLSHIKIMATE C(OC1(C(O)C(O)C=C(C([O-])=O)C1))(=O)C=CC2(C=CC(O)=CC=2) C(OC1(C(O)C(O)C=C(C([O-])=O)C1))(=O)C=CC2(C=CC(O)=C(O)C=2) RXN-17491 CHLOROPHYLLIDE-A DIVINYLCHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-14791 CPD-15662 CPD-15661 CCCCCCC=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] ISOCHORMAT-RXN ISOCHORISMATE DIHYDRO-DIOH-BENZOATE C=C(C(=O)[O-])OC1(C=CC=C(C1O)C([O-])=O) C([O-])(=O)C1(=CC=CC(C1O)O) 1.14.11.26-RXN DEACETOXYCEPHALOSPORIN-C DEACETYLCEPHALOSPORIN-C CC2(CS[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C=2C(=O)[O-])) C(O)C2(CS[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C=2C(=O)[O-])) RXN-11535 CPD-717 CPD-17422 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(O)[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-14904 CPD-10330 CPD0-1108 C(C1(C(C(C(O1)O)O)O))O C(C1(C(O)C(O)C(O)O1))O RXN-5065 CPD-4863 2-METHYLPROPANAL-OXIME CC(C)C(N(O)O)C([O-])=O CC(C)[CH]=NO RXN-16258 CPD-17502 CPD-17504 C1(C=C(C=C2(OCC(CC=12)C4(C=C3(C(OCO3)=CC=4O))))O) C1(C(C=C2(OCC(CC(O)(C1)2)C4(C=C3(C(OCO3)=CC=4O))))=O) RXN-16398 PALMITATE 16-HYDROXYPALMITATE CCCCCCCCCCCCCCCC([O-])=O C(CCCCCCCCCCCCCCC([O-])=O)O RXN-7732 NARINGENIN-7-O-BETA-D-GLUCOSIDE CPD-7059 C1(=CC(O)=CC=C1C2(CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) CC1(OC(C(O)C(O)C(O)1)OCC2(C(O)C(O)C(O)C(O2)OC5(C=C(O)C4(C(=O)CC(C3(=CC=C(O)C=C3))OC=4C=5)))) RXN-13902 CPD-14907 CPD-14909 COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(O)=3)[O-])) COC4(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(OC3(C(C(C(O)C(O3)CO)O)O))=4)[O-])) RXN-16955 CPD-18278 CPD-18274 CC1(C=CC(C=O)=CC=1O) CC1(C=CC(=CC(O)=1)C([O-])=O) CALCIDIOL-1-MONOOXYGENASE-RXN CALCIDIOL CALCITRIOL C=C1(CCC(O)CC1=CC=C2(CCCC3(C)([CH](C(CCCC(O)(C)C)C)CC[CH]23))) CC(CCCC(O)(C)C)[CH]1(CC[CH]2(C(CCCC(C)12)=CC=C3(CC(CC(O)C(=C)3)O))) RXN-7633 CPD-6982 CPD-6981 C(C(CC1(C=CC(O)=C(O)C=1))O)(=O)[O-] C(C=CC1(C=C(C(=CC=1)O)O))(OC(C([O-])=O)CC2(C=CC(=C(C=2)O)O))=O RXN-13591 DIETHYLAMINE CPD-14565 CC[N+]CC CCN(O)CC RXN-11989 CPD-7953 CPD-12935 CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C)C)C)C CC(C=CC=C(C)C=CC=C(C)C=O)=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCCC(C)=1) RXN66-185 CPD-3486 CPD-3487 C1(C=C(Cl)C=C(C=1)C(=O)[O-]) C(NC(=O)C1(C=CC=C(Cl)C=1))C(=O)[O-] RXN-16860 CPD-18184 CPD-18185 CC(=O)CC1(=CC2(C(O)=C(OC)C=C(OC)C(C(O)=C1C=O)=2)) CC(=O)CC1(=C(O)C2(C(O)=C(OC)C=C(OC)C(C(O)=C1C=O)=2)) 1.2.1.45-RXN CPD-2542 CPD-184 C(=O)([O-])C1(C=C(C([O-])=O)OC(O)C=1) C1(OC(=CC(=C1)C([O-])=O)C([O-])=O)(=O) RXN-13203 CPD-14137 CPD-14178 C([N+])C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C([N+])C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(O)C(OC1(C(O)C(O)C(COP(=O)([O-])[O-])O1))2))O3) RXN-14424 CPD-11945 CPD-15269 C3(=C(C2(=[O+]C1(=CC(=CC(=C1C=C2)O)O)))C=C(O)C(=C3)O) C4(C(C2(=[O+]C1(C=C(C=C(C=1C=C2)OC3(C(C(C(O)C(O3)CO)O)O))[O-])))=CC(O)=C(C=4)O) RXN-8681 CPD-8911 CPD-8912 COC1(C=C(C=CC=1O)CC3(C(CC2(=CC=C(C(=C2)OC)O))C(OC3)O)) COC1(C(O)=CC=C(C=1)CC3(C(CC2(C=C(OC)C(O)=CC=2))C(=O)OC3)) RXN-8386 CPD-8191 PHYTOALEXIN-CMPD CC(O)(C)C1(OC3(C(C1)=CC2(=C(OC(=O)C=C2)C=3))) C3(C2(C=C1(C(OC=C1)=CC=2OC(C=3)=O))) 3.1.3.56-RXN INOSITOL-1-4-5-TRISPHOSPHATE INOSITOL-1-4-BISPHOSPHATE C1(O)(C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(O)C(OP(=O)([O-])[O-])C(O)C(O)C(OP([O-])([O-])=O)1) RXN-17046 CPD-18418 CPD-18420 CC2(C(=O)C(O)C1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(COC(=O)C)(C4(CC(O)C(OC1C=2)C3(OC3)4)(C))) RXN-15466 CPD-16612 CPD-16613 C=CC2(CC[CH]3(C1(CCC(C(C)(C)[CH]1CC(O)C(=C2)3)O)C))C C=CC2(CC[CH]3(C1(CCC(C(C)(C)[CH]1CC(O)C(=C2)3)=O)C))C RXN1A0-6314 CPD1A0-6106 CPD1A0-6111 CC2(O)(O[CH](CC(=O)[O-])CC1(CC3(C=CC=C(O)C(C(=O)C=12)=3))) CC1(O[CH](CC(=O)[O-])CC2(=CC3(C=CC=C(O)C(C(=O)C=12)=3))) RXN-11909 CPD-9006 CPD-12888 C=C(C)C1(CCC(C)=CCCC(C)=CC1) C=C(C1(CCC(=C2(CCC(C(C1)2)C))C))C CDPREDUCT-RXN DCDP CDP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(=O)([O-])[O-])([O-])=O C(C2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))OP(OP([O-])([O-])=O)([O-])=O RXN-8714 TYRAMINE CPD-8942 C1(C=C(O)C=CC(CC[N+])=1) COC2(=C(C(=CC(C=CC(=O)NCCC1(C=CC(O)=CC=1))=C2)OC)O) RXN-10840 CPD-11748 CPD-10013 CC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCP([O-])(C)=O)NC(C)=O CC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCP(=O)([O-])C)[N+] RXN-10815 PHENYL-PYRUVATE CPD-11495 C([O-])(=O)C(=O)CC1(=CC=CC=C1) C(=O)([O-])CC1(=CC=CC=C(O)1) RXN-11434 CPD-12402 CPD-12403 CSCCCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO CSCCCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO PYRIDOXKIN-RXN PYRIDOXAL PYRIDOXAL_PHOSPHATE CC1(N=CC(=C(C=1O)C=O)CO) CC1(N=CC(=C(C=1O)C=O)COP(=O)([O-])[O-]) RXN-17684 CPD-19102 CPD-12990 C(C1(C=CCC2([CH]1NC3(O)(CC=CC(C([O-])=O)C(N=2)3))))(=O)[O-] C(C1(C=CCC2([CH]1NC3(CC=CC(C([O-])=O)C(N=2)=3))))(=O)[O-] RXN-9740 CPD-7670 CPD-7671 CSC CS RXN-12693 CHOLESTEROL CPD-13684 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXNQT-4164 CPDQT-31 CPDQT-36 C(CC(CCCSC)(O)C(=O)[O-])(=O)[O-] C(C(CCCSC)C(O)C(=O)[O-])(=O)[O-] RXN-7632 34-DIHYDROXYPHENYLPYRUVATE CPD-6982 C(C(CC1(C=CC(O)=C(O)C=1))=O)(=O)[O-] C(C(CC1(C=CC(O)=C(O)C=1))O)(=O)[O-] RXN-9453 CPD-10091 PUROMYCIN CC(=O)NC(CC1(C=CC(OC)=CC=1))C(=O)NC2(C(O)C(OC(CO)2)N3(C4(=C(N=C3)C(N(C)C)=NC=N4))) C1(N=C(C2(N=CN(C(N=1)=2)C4(OC(CO)C(NC(=O)C([N+])CC3(=CC=C(C=C3)OC))C(O)4)))N(C)C) RXN-9620 CPD-10257 CPD-10258 C=CCC=CCC=CCCCCCCCC1(C=C(O)C=C(OC)C=1) C=CCC=CCC=CCCCCCCCC1(=C(O)C(O)=CC(OC)=C1) RXN-13496 CPD-14486 CPD-14483 CC4(C)(C3(CCC2(C)(C1(C)(CCC5([CH](C1=CCC2C(C)3CCC(O)4)CC(C(O)=O)(C)CC5)C)))) CC4(C)(C3(CCC2(C)(C1(C)(CCC5([CH](C1=CC(C2C(C)3CCC(O)4)=O)CC(C([O-])=O)(C)CC5)C)))) RXN-9018 CPD-9501 CPD-9502 CC1(C=C(C=C(C=1)OC)O) CC1(=CC(=CC(=C1)OC)OC) RXN-6266 PROCLAVAMINATE DIHYDROCLAVAMINATE C1(CC(=O)N1C(C(=O)[O-])C(O)CC[N+]) C([N+])CC2(O[CH]1(N(C(=O)C1)C(C([O-])=O)2)) RXN-15553 CPD-16795 CPD-16796 C(NC(=[N+])N)CCC([N+])C(NC(C(=O)[O-])CC(O)CP(=O)([O-])O)=O CC(C)C([N+])C(=O)NC(CCCNC(=[N+])N)C(NC(C(=O)[O-])CC(O)CP(=O)([O-])O)=O RXN-16460 CPD-693 CPD-7728 CC(=CC([O-])=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O CC(=CC([O-])=O)C=CC1(O)(C(C)=CC(=O)CC(CO)(C)1) RXN-12651 CPD-13618 CPD-13620 CC1(CCC3(C(C([O-])=O)=CC2(CC(C)(C)CC123))) CC1(C(O)C[CH]3(C21([CH](CC(C)(C)C2)C=C(C([O-])=O)3))) AMYGDALIN-BETA-GLUCOSIDASE-RXN CPD-1125 CPD-553 C3(C=CC(C(OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))C#N)=CC=3) C2(C=CC(C(OC1(OC(CO)C(O)C(O)C(O)1))C#N)=CC=2) RXN-7968 SHIKIMATE 3-DEHYDRO-SHIKIMATE C1(=C(CC(C(O)C(O)1)O)C(=O)[O-]) C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) RXN-9318 CPD-9939 CPD-9940 CC1(=NCCC2(=C1NC3(C=C(OC)C=CC2=3))) CC1(=NC=CC2(=C1NC3(C=C(OC)C=CC2=3))) RXN66-147 CPD-3187 CPD-14092 C1(CCC(O)([N+](C)1)C2(=CN=CC=C2)) C[N+]CCCC(=O)C1(C=CC=NC=1) RXN-12130 NITROUS-OXIDE NITROGEN-MOLECULE N#N=O N#N GLYCERALDEHYDE-DEHYDRO-RXN GLYCERALD GLYCERATE [CH](=O)C(O)CO C(=O)([O-])C(O)CO CYDTER-RXN 4-CARBOXYBENZALDEHYDE TEREPHTHALATE C(C1(C=CC(C(=O)[O-])=CC=1))=O C(C1(C=CC(=CC=1)C([O-])=O))([O-])=O RXN-9098 DIHYDROXYNAPHTHOATE CPD0-954 C([O-])(=O)C1(=C(O)C2(=C(C(O)=C1)C=CC=C2)) C1(C=C2(C(C=CC(C(=CC=1)2)=O)=O)) TETRAACYLDISACC4KIN-RXN BISOHMYR-GLC LIPID-IV-A CCCCCCCCCCCC(O)CC(=O)NC2(C(OCC1(OC(OP([O-])([O-])=O)C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)1))OC(CO)C(C2OC(CC(O)CCCCCCCCCCC)=O)O) CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)CO)OP([O-])([O-])=O)) RXN-9205 CPD-12118 CPD-12126 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)))C CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C)=C(O)C2(C=CC=CC(C(O)=1)=2)))C RXN-8327 CPD-2181 CPD-8091 CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O DEHYDDEOXPHOSGALACT-ALDOL-RXN DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE GAP C(OP(=O)([O-])[O-])C(O)C(O)CC(=O)C([O-])=O [CH](=O)C(O)COP(=O)([O-])[O-] RXN-11705 CPD-633 CPD-12665 C(=O)([O-])C1(=C(O)C=CC(O)=C1) C(O)C2(OC(OC1(=CC=C(O)C(C(=O)[O-])=C1))C(O)C(O)C(O)2) RXN-7997 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7383 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(C=CC(=CC=3)O))=4)[O-])[O-]))))OC(C=CC5(=CC(=C(C=C5)O)O))=O RXN-14083 CPD-6991 CPD-15080 C3(C=CC(C2(OC1(=CC(=CC(=C1C(C2)=O)O)[O-])))=CC=3) C1(C=CC(=CC=1)C2(O)(OC3(C(C(=O)C2)=C(O)C=C([O-])C=3))) RXN-11399 CPD-12364 CPD-12363 C[N+]4(CC(C(=O)[O-])C=C1([CH](CC3(C2(=C1C=CC=C2NC=3)))4)) CC8(NC(=O)C3(C=C4(C1(=C2(C(=CC=C1)NC=C2C[CH]([N+](C)C3)4)))))(OC7(O)([CH]5(CCCN5C(=O)C(CC6(C=CC=CC=6))N7C(=O)8))) RXN-17153 CPD-18546 CPD-18547 C(NC1(=C(N)C=CC=C1))C(=O)C(=O)[O-] C([O-])(=O)C1(CNC2(=CC=CC=C(N=1)2)) RXN-3763 CPD-9539 CPD-3628 COC1(C=CC(=CC=1O)C3(=COC2(=C(C=CC(O)=C2)C3=O))) C1(OC2(C(O1)=CC(=CC=2)C3(C(=O)C4(=C(OC=3)C=C(C=C4)O)))) RXN-2946 INDOLE_ACETATE_AUXIN INDOLE-3-ACETYL-ASP C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C1(NC2(=CC=CC=C(C=1CC(NC(C(=O)[O-])CC([O-])=O)=O)2)) RXN-10781 CPD-11671 5-HYDROXYINDOLE_ACETALDEHYDE C(O)CC1(=CNC2(=C1C=C(O)C=C2)) C1(NC2(C(C(CC=O)=1)=CC(=CC=2)O)) RXN66-182 CPD-3484 CPD-3481 CC([N+]C(C)(C)C)C(O)C1(C=C(Cl)C=CC=1) CC([N+]C(C)(C)C)C(=O)C1(C=CC=C(Cl)C=1) RXN-9227 CPD-9858 CPD-9859 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C ACONITATE-DECARBOXYLASE-RXN CIS-ACONITATE ITACONATE C([O-])(=O)C(=CC(=O)[O-])CC(=O)[O-] C=C(C(=O)[O-])CC([O-])=O RXNQT-4325 CPDQT-412 CPDQT-285 CSCCCCCC(S)=NO CSCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) RXN-16591 CPD-17888 CPD-17869 CC(O)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)N(O)C23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) CC(OC(=O)C)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)N(O)C23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) LEUCPEL-RXN LEUCOPELARGONIDIN-CMPD PELARGONIDIN-CMPD C3(C(C2(OC1(=CC(=CC(=C1C(C2O)O)O)O)))=CC=C(C=3)O) C3(C(C2(=[O+]C1(C=C(C=C(C=1C=C2[O-])[O-])O)))=CC=C(C=3)O) RXN-12021 CPD-12990 CPD-19103 C(C1(C=CCC2([CH]1NC3(CC=CC(C([O-])=O)C(N=2)=3))))(=O)[O-] C([O-])(=O)C1(C2(N=C3(CC=CC([CH](NC(C=CC=1)=2)3)C(=O)[O-]))) RXN66-516 CPD66-79 CPD66-65 CCC=CCC(O)C=CC=CC=CC=CC1(OC(CC=CCCC(=O)[O-])1) CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCCC(=O)[O-] 2.4.1.111-RXN CONIFERYL-ALCOHOL CPD-1777 COC1(=CC(C=CCO)=CC=C(O)1) COC2(=CC(C=CCO)=CC=C(OC1(OC(CO)C(O)C(O)C(O)1))2) RXN-8290 CPD-8067 CPD-8068 C5(C(C4(OC1(C=C(C=C(C=1C(C(OC2(C(C(C(O)C(O2)CO)O)OC3(C(C(C(O)C(O3)CO)O)O)))=4)=O)O)[O-])))=CC=C(C=5)O) C6(C(C5(OC1(C=C(C=C(C=1C(C(OC2(C(C(C(O)C(O2)CO)O)OC3(C(C(C(O)C(O3)CO)O)OC4(C(C(C(O)C(O4)CO)O)O))))=5)=O)O)O)))=CC=C(C=6)O) RXN-15057 CPD-13821 CPD-15940 CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)OC)OC)) CCC1(C(C3(OC(C=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)3))COC4(C(C(C(C(C)O4)O)OC)OC)) RXN-8530 --ABIETADIENE CPD-8721 CC(C3(CC[CH]2(C1([CH](C(CCC1)(C)C)CC=C2C=3)C)))C CC(C)C1(=CC=C2(C(=C1)CC[CH]3(C(C)(C)CCCC(C)23))) RXN-11450 CPDQT-421 CPD-12423 C=CC(O)CC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C=CC(OC(=O)C=CC1(C=C(OC)C(O)=C(OC)C=1))CC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2) RXN-11008 CPD-11964 CPD-11965 C([N+])CCCN(O)C(=O)CCC(=O)[O-] C(N)CCCN(O)C(=O)CCC(=O)NCCCCN(O)C(CCC(O)=O)=O RXN-9853 CPD-10603 CPD-10604 C1(C=C(Cl)C=C(C=1)Cl) C1(C(Cl)=CC(O)C(O)C=1Cl) RXN-8443 CPD-8259 NICOTINATE_NUCLEOTIDE C(O)C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2)) RXN-8265 CPD1F-437 CPD-8009 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(O)C5(C(O)C(O)C(O)C(OC1(C=C(C=C2(OC(=C(C(C=12)=O)OC3(OC(C(C(C3O)O)O)CO))C4(C=C(C(=CC=4)O)O)))O))O5) RXN-4504 CPD-14740 2-HYDROXY-23-DIHYDRODAIDZEIN C3(C=C(C1(C(C2(C=CC(=CC(OC1)=2)O))O))C(=CC=3O)O) C3(=CC(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=C(C=C3O)O) RXN-1403 CPD-13028 INDOLEYL-CPD C(=NO)CC1(=CNC2(C=CC=CC1=2)) C2(NC1(C=CC=CC=1C(CC#N)=2)) RXN-16235 CPD-17478 CPD-17479 C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C=CC=2C(OO)[CH]3(OC4(C(C(=O)3)=CC=C(O)C=4))) C5(C=C4(C(=O)[CH](C3(OC2(C=C[CH](OC1(C(C(C(O)C(O1)CO)O)O))C=C2)3))OC4=CC(O)=5)) RXN-11686 CPD-12656 VITEXIN C1(C=C(O)C=CC=1C(=O)CC(=O)C3(C(O)=C(C2(C(C(C(O)C(O2)CO)O)O))C([O-])=CC(O)=3)) C(C4(C(C(C(C(C1(=C(C=C(C2(=C1OC(=CC2=O)C3(C=CC(=CC=3)O)))O)[O-]))O4)O)O)O))O RXN-16718 OXALACETIC_ACID CPD-18031 C(C([O-])=O)C(=O)C([O-])=O CCCCC1(=CN=C(C(=O)[O-])C=C1) RXN-13869 CPD-14874 CPD-14875 CC(=O)NC(C([O-])=O)CSC1(=C(N)C(=O)C=C2(C1=NC3(C(O2)=CC=C([CH]=O)C=3))) CC(=O)NC(C([O-])=O)CSC1(=C(N)C(=O)C=C2(C1=NC3(C(O2)=CC=C(C([O-])=O)C=3))) RXN-14921 CPD-15839 CPD-11712 CC(=CCCC(=CCCC(=CCCC1(C)(OC2(C(CC1)=CC(=CC=2C)O)))C)C)C CC(=CCCC(C)=CCCC(=CCCC(C)=CCC1(=C(O)C(C)=CC(O)=C1))C)C RXN-10914 CPD-11878 CPD-11497 C(O)C(O)C1(C=CC(O)=C(O)C=1) COC1(=C(O)C=CC(C(O)CO)=C1) RXN-7248 CPD-6743 CPD-6745 C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(O)1) RXN-9177 CPD-9749 CPD-9742 CC(C2(C(=C(C(=C1(C(C(C(CC1=O)C)=O)=2))C=O)[O-])O))C CC(=CCCC1(CC2(C(C3(=C(C(C(C)(CC=1)2)=O)C(=C(C(=C3C=O)[O-])O)C(C)C))=O)))C RXN-8524 CPD-8714 CPD-8715 CC(C3(CCC2(C1(C(C(CCC1)(CO)C)CCC=2C=3)C)))C CC(C3(CCC2(C1(C(C(CCC1)(C(O)O)C)CCC=2C=3)C)))C RXN-9180 CPD-9749 CPD-9744 CC(C2(C(=C(C(=C1(C(C(C(CC1=O)C)=O)=2))C=O)[O-])O))C CC(=CCC2(C1(C(C3(C(C(C1CC=C2C)=O)=C(C(=C(C=3C(C)C)O)[O-])C=O))=O)(C)))C RXN-16086 CPD-17335 CPD-17336 CC2(C(=O)C1(=C(COC(=O)1)C3(C)(C=2OC4(C)([CH](C3)C5(C)([CH](CC4)C(C)(C)C(=O)C=C5))))) CC5(C)([CH]4(CCC36(CC2(C)(C(=O)[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]3C(C)4C=CC(=O)5)6))))) RXN-8615 CPDN-385 SALICYLALDEHYDE C1(C=CC(O)=C(C=CC(=O)C(=O)[O-])C=1) C1(C=CC(O)=C(C=O)C=1) R217-RXN CPD-319 CPD-336 C(CCCCC(=CC(=O)[O-])C([O-])=O)([O-])=O C(CCCCC(C(C(=O)[O-])O)C(=O)[O-])(=O)[O-] RXN-15961 CPD-17196 CPD-17197 CC(O)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) CC(C)=CCOC(C)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) RXN-11773 CPD-12745 CPD-12746 CC(=CCOP([O-])(=O)OP([O-])(=O)[O-])CCC1(C2(CCCC(C)(C)[CH](CCC(O)(C)1)2)C) CC(CCO)CCC1(C(C)(O)CCC2(C(C)1CCCC(C)(C)2)) 2.3.1.90-RXN 1-O-GALLOYL-BETA-D-GLUCOSE 1-O6-O-DIGALLOYL-BETA-D-GLUCOSE C1(C(O)=C(O)C(O)=CC=1C(=O)OC2(OC(CO)C(O)C(O)C(O)2)) C(C1(C(C(C(C(O1)OC(C2(C=C(C(=C(C=2)O)O)O))=O)O)O)O))OC(C3(C=C(C(=C(C=3)O)O)O))=O THROMBOXANE-A-SYNTHASE-RXN PROSTAGLANDIN-H2 ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA CCCCCC(O)C=CC2(C1(CC(OO1)C(CC=CCCCC(=O)[O-])2)) CCCCCC(O)C=CC2(OC1(CC(O1)C(CC=CCCCC(=O)[O-])2)) RXN-5881 3-DE-H-CARNITINE CPD-5621 C(C(=O)CC(=O)[O-])[N+](C)(C)C CC(=O)C[N+](C)(C)C RXN-17188 CPD-11746 CPD-18587 CC(=O)NC(C([O-])=O)CC[PH](=O)[O-] CC(=O)NC(C(OP(OCC3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))([O-])=O)=O)CC[PH](=O)[O-] RXN-16829 CPD-18152 CPD-18151 C1(OC(O)C2(=C(O)C=C(O)C(=O)C=C12)) C1(OC(=O)C2(C([O-])=CC(=O)C(O)=CC1=2)) RXN-14447 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-15289 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=CC(O)=CC=3))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-11648 CPD-12611 CPD-12612 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C)C)C)C)C RXN-16144 CPD-17389 CPD-17390 C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)=C1)2)=CC3(=CNC=N3))[NH]C4(C=CC=CC=45)) C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)=C1)2)=CC3(=CNC=N3))N(O)C4(C=CC=CC=45)) RXNQT-4141 GDP-L-GALACTOSE CPDQT-4 C(C3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))OP(OP(OC4(C(C(C(C(O4)CO)O)O)O))([O-])=O)([O-])=O C(O)C1(C(O)C(O)C(O)C(OP([O-])([O-])=O)O1) RXN-16535 CPD-17788 CPD-17787 CC2(=C(C(=O)C1(C(O)=CC(OC)=CC(O)=1))C(=CC(O)=C2)O) CC2(=C(C(=O)C1(C(O)=CC(OC)=CC(O)=1))C(=CC(O)=C2)OC) RXN-9064 CPD-9536 CPD-9544 CC(CO)=CCC1(C([O-])=CC=C4(C=1O[CH]3(COC2(C=C(C(=CC=2[CH]3C4=O)OC)OC)))) C=C(CO)C1(CC2(C(O1)=CC=C5(C=2O[CH]4(COC3(C=C(C(=CC=3[CH]4C5=O)OC)OC))))) RXN-13985 CPD1F-437 CPD-14978 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))C(O)C(O)C(O)4))(=O)C=CC5(C=CC(O)=CC=5) RXN-9734 CPD-10431 SULFOACETALDEHYDE C(S(=O)(=O)[O-])CS(=O)(=O)[O-] [CH](=O)CS([O-])(=O)=O RXN-13898 CPD-520 CPD-14866 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C1(C=C(O)C(O)=CC=1C2(OC3(C(C(=O)C=2[O-])=C(O)C(O)=C(O)C=3))) RXN-8768 CPD-9045 CPD-9049 CC2(C1(C(CCC([O-])=O)=C(C)C6(C)([N+]=1[Co--]58([N+]3([CH](C(C(CCC([O-])=O)(C)C2=3)CC([O-])=O)C4(C)(C(C)(CC([O-])=O)C(CCC(=O)[O-])C([N+]45)=C(C7(=[N+](C(C6)=C(C(C)(CC([O-])=O)7)CCC([O-])=O)8))C)))))) CC6(=C7(C(C([CH]8(C2([N+]1([Co--]3([N+]5(C(=CC4(C(CCC(=O)[O-])C(C(=C(C)C=1C(CCC([O-])=O)C(CC(=O)[O-])(C)2)[N+]3=4)(CC(=O)[O-])C))C(C(CCC(=O)[O-])C=56)(C)C))N78))C))CC(=O)[O-])(C)CCC(=O)[O-])) RXN-7441 2-PYRAZOLINE PYRAZOLE C1(CC=NN1) C1(=NNC=C1) RXN-7648 CPD-6991 CPD-6992 C3(C=CC(C2(OC1(=CC(=CC(=C1C(C2)=O)O)[O-])))=CC=3) C3(C=CC(C2(OC1(=CC(=CC(=C1C(C2O)=O)O)[O-])))=CC=3) SPHINGANINE-1-PHOSPHATE-ALDOLASE-RXN CPD-649 PALMITALDEHYDE CCCCCCCCCCCCCCCC(C(COP([O-])(=O)[O-])[N+])O CCCCCCCCCCCCCCC[CH]=O R365-RXN CPD-705 3-4-DIHYDROXYBENZOATE C(=O)([O-])C1(C=CC(NO)=CC=1) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] RXN-15216 CPD-10551 CPD0-2467 CC(C(C(COP([O-])(=O)[O-])O)=O)=O CC(C(C(COP([O-])(=O)[O-])=O)O)=O RXN-8735 CPD-8958 CPD-8960 COC1(=C(C(OC)=CC(=C1)C4([CH]5(C(=O)OC[CH](CC3(=CC2(=C(OCO2)C=C34)))5)))OC) COC1(C=C(C=C(OC)C=1OC)C2([CH]5(C(=O)OC[CH](CC3(C(O)=C4(OCOC(=CC2=3)4)))5))) RXN-16574 CPD-17866 SO3 C(SS([O-])=O)C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O [O-]S([O-])=O RXN-10748 CPD-11555 CPD-11587 CC1(O)(CC(=O)C3(C(O1)=CC(O)=CC(CC2(OC(=O)C=C([O-])C=2))=3)) CC1(=CC(O)=C3(C(=C1)CC2(=CC=CC(O)=C2C(=O)3))) RXN66-357 11-DEOXY-CORTISOL CORTISOL CC34([CH]2(CCC1(C)([CH](CCC(C(=O)CO)(O)1)[CH]2CCC3=CC(=O)CC4))) CC34([CH]2(C(O)CC1(C)([CH](CCC(C(=O)CO)(O)1)[CH]2CCC3=CC(=O)CC4))) RXN-12407 CPD-13383 CPD-13382 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C([N+])CC3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)CC3))) RXN-13475 CPD-14453 CPD-14452 C2(OC1(C=C(C(O)=CC=1C=C2)OC))(=O) COC1(C=C2(OC(=O)C=CC(=CC=1OC)2)) RXN-1382 SER ETHANOL-AMINE C(O)C([N+])C(=O)[O-] C(CO)[N+] RIBOFLAVINKIN-RXN RIBOFLAVIN FMN CC1(C=C3(C(=CC(C)=1)N(CC(O)C(O)C(O)CO)C2(C(C(=O)[N-]C(=O)N=2)=N3))) CC2(=CC1(N=C3(C(=O)[N-]C(=O)N=C(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)3))) RXN-10653 CPD-11461 CPD-11462 CC(=CC=CC=C(C=CC=C(C=CC1(=C(C)C(C)=C(C([O-])=O)C=C1))C)C)C=CC=C(C=CC2(C=CC(CO)=C(C)C(C)=2))C CC(C=CC=C(C=CC1(=C(C)C(C)=C(C([O-])=O)C=C1))C)=CC=CC=C(C=CC=C(C=CC2(C=CC(C([O-])=O)=C(C)C(C)=2))C)C RXN-14182 CPD-8097 CPD-14461 C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) C(O)C1(OC(C(O)C(O)C(O)1)OC3(=CC2(C=CC(OC=2C=C(O)3)=O))) RXN-9304 CPD-9908 CPD-9910 CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C RXN-15107 CPD-13834 CPD-15997 CCC1(C(C)C=CC(C(C)CC(C)C(C(C)C(C(C(=O)O1)C)=O)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CC1(C=CC(C(C)CC(C)C(C(C)C(C(C(=O)OC(C(C)O)1)C)=O)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) RXN-9351 CPD-9959 CPD-9961 CC1(C23(C(CC1)=C(C)C(C)(C)C(C2)CC3)) CC1(C23(C(C(O)C1)=C(C)C(C)(C)C(C2)CC3)) 4.1.2.18-RXN CPD-1134 GLYCOLALDEHYDE C(O)C(O)CC(=O)C(=O)[O-] C(O)[CH]=O DIHYDROPYRIMIDINASE-RXN DI-H-URACIL 3-UREIDO-PROPIONATE C1(NC(CCN1)=O)=O C(NC(=O)N)CC([O-])=O RXN-10244 CPD-10900 CPD-11018 COC1(=CC(=CC=C(O)1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3))) COC1(=CC(=CC=C(OS(=O)(=O)[O-])1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3))) HOMSUCTRAN-RXN HOMO-SER O-SUCCINYL-L-HOMOSERINE C(CO)C([N+])C([O-])=O C(CC(=O)OCCC(C([O-])=O)[N+])C([O-])=O RXN-16721 CPD-18031 CPD-18034 CCCCC1(=CN=C(C(=O)[O-])C=C1) CCCCC1(=CN=C(C(=O)OC)C=C1) RXN-13340 CPD-11890 CPD-14320 C2(NC1(C=CC=CC=1C(CC(=N)C(=O)[O-])=2)) C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC=C5))))) 3.1.4.2-RXN L-1-GLYCERO-PHOSPHORYLCHOLINE CHOLINE C([N+](C)(C)C)COP([O-])(=O)OCC(O)CO C(CO)[N+](C)(C)C RXN-10675 3-4-DIHYDROXYBENZOATE CPD-11474 C(C1(C=C(C(=CC=1)O)O))(=O)[O-] C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(C4(C=CC(O)=C(O)C=4))=O)([O-])=O RXN66-162 CPD-2750 CPD-2752 C1(=O)(C(O)C[CH](N(C)1)C2(C=NC=CC=2)) C2(=O)(C(OC1(C(C(C(C(O1)C([O-])=O)O)O)O))C[CH](N(C)2)C3(=CN=CC=C3)) RXN-17170 CPD-18533 CPD-18559 C([O-])(=O)C1(C(O)=CC2(C=CC=CC(N=1)=2)) C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(=O)C4(C(O)=CC5(C=CC=CC(N=4)=5)))([O-])=O RXN-10097 CPD-10855 CPD-10853 CC1(C=C(Cl)C(O)=C(O)C(Cl)=1) CC(=C(C([O-])=O)Cl)C=C(C([O-])=O)Cl RXN-15664 CPD-16886 CPD-16887 C(O)C(O)C(O)C(O)C([N+])CO C(=O)C(O)C(O)C(O)C([N+])CO RXN5F9-56 CIS-34-DIHYDROXYCYCLOHEXA-162-DIENE- CPD-635 C(=O)([O-])C1(=C(C(=O)[O-])C(O)C(O)C=C1) C([O-])(=O)C1(C=CC(=C(C=1C([O-])=O)O)O) RXN-12091 CPD-568 PUTRESCINE CC(=O)NCCC[N+]CCCC[N+] C([N+])CCC[N+] RXN-13806 S-TETRAHYDROBERBERINE S-N-METHYLCANADINE C2(CC1(=CC5(OCOC(C=C1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))=5))) C[N+]34([CH](C1(C(=CC2(OCOC(C=1)=2))CC3))CC5(C=CC(=C(C(C4)=5)OC)OC)) RXN-12153 CPD-13099 CPD-13100 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(=NC=N2)NC(C(=O)[O-])CC(=O)[O-])C(=C3)C#N))) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(=NC=N2)N)C(=C3)C#N))) RXN-16991 CPD-18319 CPD-18309 C(NC(=O)C1(OC(C(=O)N)1))C([N+])C(=O)[O-] CC(C)C(C([O-])=O)NC(=O)C([N+])CNC(=O)C1(OC(C(=O)N)1) RXNN-404 CPD-237 INDOLE_ACETATE_AUXIN C1(=C(CC(N)=O)C2(=CC=CC=C(N1)2)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-6541 CPD1F-84 CPD-6221 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C(=O)[O-])([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C(=O)[O-])([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-15049 CPD-13821 CPD-13824 CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)OC)OC)) CCC1(C(O)(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)OC)OC)) GMKALT-RXN DGMP DGDP C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) 4.1.1.51-RXN CPD-234 CPD-1071 CC1(=C(C(=C(C=N1)C([O-])=O)C([O-])=O)O) CC1(=C(C=C(C=N1)C([O-])=O)O) RXN0-1862 UDP-4-AMINO-4-DEOXY-L-ARABINOSE UDP-L-ARA4-FORMYL-N C3(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(O)C(O)C([N+])3) C3(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(O)C(O)C3N[CH]=O) RXN-17356 CPD-15913 CPD-18762 CC(C)=CCCC(C)=CCCC(C)=CCC12(OC(C)1N(C3(C=CC=CC(C2=O)=3))O) CC(C)=CCCC(C)=CCCC(C)=CCC2(O)(C(C1(C=CC=CC=1[N+](=C(C)2)[O-]))=O) RXN-8342 PRECURSOR-Z CPD-4 C1(OP([O-])(=O)OC2(C1O[CH]3([CH](C(=O)2)NC4(=C(N3)N=C(N)NC(=O)4)))) C(OP([O-])(=O)[O-])C1(C([S-])=C(S)[CH]2([CH](O1)NC3(=C(N2)C(=O)NC(N)=N3))) RXN-10108 CPD-10848 CPD-10846 CC1(=C(Cl)C(=O)OC(=CC([O-])=O)1) CC(=C(Cl)C(=O)[O-])C(=O)CC([O-])=O 2.3.1.101-RXN THMPT FORMYL-THMPT CC([CH]1(C(C)NC2(=C(N1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) CC([CH]1(N(C=O)C2(C(NC(=NC(NC(C)1)=2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) 4.99.1.3-RXN SIROHYDROCHLORIN COBALT-SIROHYDROCHLORIN CC2(CC(=O)[O-])(C1(=CC5(=NC(=CC4(NC(C=C3(N=C(C=C(N1)C(CCC(=O)[O-])2)C(CC(=O)[O-])=C(CCC(=O)[O-])3))=C(CCC(=O)[O-])C(CC(=O)[O-])=4))C(C)(CC(=O)[O-])C(CCC(=O)[O-])5))) CC1(CC(=O)[O-])(C2(=CC5(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C6(=CC4(=C(CC(=O)[O-])C(CCC(=O)[O-])=C3(C=C8(C(CCC(=O)[O-])=C(CC(=O)[O-])C7(C=C(C(CCC(=O)[O-])1)N2[Co--](N34)([N+]=56)[N+]=78)))))))) RXN-15813 PHENYL-PYRUVATE CPD-17074 C([O-])(=O)C(=O)CC1(=CC=CC=C1) C2(OC(O)C(=C(C1(C=CC=CC=1))2)CC3(C=CC=CC=3))(=O) HEMN-RXN COPROPORPHYRINOGEN_III PROTOPORPHYRINOGEN CC1(=C2(CC5(=C(C)C(CCC([O-])=O)=C(CC4(=C(CCC([O-])=O)C(C)=C(CC3(=C(CCC(=O)[O-])C(C)=C(CC(=C(CCC([O-])=O)1)N2)N3))N4))N5))) C=CC1(=C5(NC(=C1C)CC2(=C(C(=C(N2)CC3(NC(=C(C=3CCC([O-])=O)C)CC4(=C(C(=C(N4)C5)C)C=C)))CCC(=O)[O-])C))) RXN-17370 CPD-18776 CPD-18779 COC1(C(=O)CC(CO)(O)CC(O)=1) COC1(=C(O)CC(CO)(O)CC(=O)1) RXN-13105 CPD-14116 CPD-14117 C(OP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)C(O)C(O)C(=O)CO C(OP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)C(O)C(O)C(O)CO 4.2.1.97-RXN PHASEOLLIDIN-HYDRATE CPD-4885 CC(O)(CCC4(C3(O[CH]2([CH](COC1(C=C(O)C=CC=12))C=3C=CC(O)=4))))C CC(=CCC4(=C3(O[CH]2([CH](COC1(C=C(O)C=CC=12))C3=CC=C(O)4))))C RXN-13524 CPD-9424 CPD-14516 CCCC1(=[N+]CCCC1) CCCC1(N=CC(O)CC1) RXN-7631 CPD-6978 CPD-6981 C(C=CC1(=CC=C(C=C1)O))(OC(CC2(C=CC(=C(C=2)O)O))C(=O)[O-])=O C(C=CC1(C=C(C(=CC=1)O)O))(OC(C([O-])=O)CC2(C=CC(=C(C=2)O)O))=O RXN-10836 CPD-11729 CPD-11736 C(O)P([O-])(O)=O [CH](=O)P([O-])(=O)[O-] RXN-10445 CPD-277 FUM C([O-])(=O)C=CC(CC(C([O-])=O)=O)=O C(C([O-])=O)=CC(=O)[O-] RXN-12885 CPD-13925 CPD-13926 C=C1(C(CCC2(C)(C(C(C3(=C(C)C(CC(CC12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) C=C1(C(CC(O)C2(C)(C(C(C3(=C(C)C(CC(CC12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) R232-RXN SULFOACETALDEHYDE CPD-418 [CH](=O)CS([O-])(=O)=O C1(SC(CS(=O)(=O)[O-])NC1C(=O)[O-]) RXN-15439 CPD-16679 CPD-16680 C=C1(CCC23([CH](CC1C2)CC[CH]4(C(C)(CO)CCCC34C))) C=C1(CCC23([CH](CC1C2)CC[CH]4(C(C)(C=O)CCCC34C))) RXN-13900 CPD-14866 CPD-14907 C1(C=C(O)C(O)=CC=1C2(OC3(C(C(=O)C=2[O-])=C(O)C(O)=C(O)C=3))) COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(O)=3)[O-])) RXN-13946 CHOLINE TRIMETHYLAMINE C(CO)[N+](C)(C)C C[N+](C)C RXN-17588 CPD-19009 CPD-19010 C=C(C)C CC1(C)(OC1) RXN-15413 CPD-12955 CPD-16647 CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(CC([O-])=O)=O CC(=O)CC(=O)C1(C(CC(=O)CC(=O)CC([O-])=O)=CC2(=CC(=CC(O)=C(C=1O)2)O)) RXN-8246 CPD-7993 CPD-7994 C[N+]CCCC=O C[N+]1(CCCC=1) RXN-15464 CPD-16612 CPD-7093 C=CC2(CC[CH]3(C1(CCC(C(C)(C)[CH]1CC(O)C(=C2)3)O)C))C C=CC2(CC[CH]3(C1(CCC(C([CH]1CC(C(=C2)3)=O)(C)C)O)C))C RXN-14426 CPD-11940 CPD-7096 C1(C=C(C=CC=1C2(OC3(C(C(C2)O)=C(O)C=C(O)C=3)))O) C3(C(C2(=[O+]C1(C=C(C=C(C=1C=C2)[O-])O)))=CC=C(C=3)O) RXN0-6945 3-MERCAPTO-PYRUVATE HS C(C(C(=O)[O-])=O)S [SH2] RXN1A0-6316 CPD1A0-6111 CPD1A0-6112 CC1(O[CH](CC(=O)[O-])CC2(=CC3(C=CC=C(O)C(C(=O)C=12)=3))) CC2(O[CH](CC(=O)[O-])CC1(CC3(C=CC=C(O)C(C(=O)C=12)=3))) RXN-17054 CPD-18425 CPD-18426 CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(O)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(CO)(C4(C(OC(C)=O)C(O)C(OC1C=2)C3(OC3)4)(C))) RXN-12336 GERANIOL CPD-8997 CC(C)=CCCC(=CCO)C C=CC(CCC=C(C)C)(O)C RXN1F-148 CPD1F-115 CPD1F-118 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC=C1C)(C)C))C)C)C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(=C(CCCC1(C)C)C))C)C)C=CC=C(C=CC2(C(=CCCC2(C)C)C))C RXN-13318 CPD-14297 UNDECAPRENYL-DIPHOSPHATE CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC2(OC(C)C(NC(=O)C)C(OC1(OC(CO)C(O)C(O)C(O)1))C(NC(=O)C)2))([O-])=O)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP(=O)([O-])[O-])C)C)C RXN-624 CPD-945 CPD-946 C1(C=CC(=C(C=1)C2(C=CC=CC(S([O-])=O)=2))O) C1(C=CC(=CC=1)C2(C=CC=CC=2O)) RXN-11607 CIT CPD-12576 C(=O)([O-])CC(C(=O)[O-])(O)CC(=O)[O-] C(OC(CC(C(=O)[O-])(O)CC(=O)[O-])=O)C([N+])C(=O)[O-] GMP-SYN-GLUT-RXN XANTHOSINE-5-PHOSPHATE GMP C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N3(C=NC2(C(=O)NC(=O)NC=23))) C(OP([O-])(=O)[O-])C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) RXN-9742 CPD-10447 CPD-10451 CC1(C(NO)=CC([N+](=O)[O-])=CC([N+](=O)[O-])=1) CC1(C(N=O)=CC([N+](=O)[O-])=CC([N+]([O-])=O)=1) R215-RXN CPD-301 CPD-291 C(=O)([O-])CCCCC(O)(C([O-])=O)CC(=O)[O-] C(=O)([O-])CCCCC(=O)C([O-])=O RXN-9864 CPD-10614 CPD-10615 CC1(=C(C=CC(=C1)Cl)OCC(=O)[O-]) CC1(=CC(Cl)=CC=C(O)1) RXN-11436 CPD-12385 PHENYLACETOTHIOHYDROXIMATE C(SC(CC1(C=CC=CC=1))=NO)C([N+])C(=O)NCC(=O)[O-] C1(C=CC(=CC=1)CC(=NO)[S-]) RXN-13275 CPD-14256 CPD-14257 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC2(OC(C)C(NC(=O)C)C(OC1(C(NC(C)=O)C(O)C(O)C(CO)O1))C(NC(=O)C)2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC3(OC(C)C(NC(=O)C)C(OC2(C(NC(C)=O)C(O)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(CO)O2))C(NC(=O)C)3))([O-])=O)C)C)C)C)C)C)C RXN-13884 CPD-14894 ERGOSTEROL CC(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXNQT-4162 CPD-8013 CPDQT-26 CC1(C(O)C(O)C(O)C(O1)OC3(C(=O)C4(C(O)=CC([O-])=CC(OC(C2(=CC=C(O)C(=C2)O))=3)=4))) CC5(OC(OC4(=CC2(=C(C(=O)C(=C(C1(=CC(O)=C(O)C=C1))O2)OC3(OC(C(C(C3O)O)O)C))C(=C4)[O-])))C(C(C5O)O)O) RXN-9455 CPD-10113 CPD-10114 CC(=CCOP([O-])(=O)OP([O-])(=O)[O-])CCC1(C)([CH]2(C(C)(CCC(C)1)C(C)=CCC2)) C=CC(=C)CCC1(C)([CH]2(C(C)(CCC(C)1)C(C)=CCC2)) RXN-9488 CPD-10170 CPD-10171 CC(=O)OCCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) C(O)CC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) 2.1.1.128-RXN S-NORCOCLAURINE S-COCLAURINE C1([N+]C(C2(=C(C1)C=C(C(=C2)O)O))CC3(=CC=C(C=C3)O)) C1([N+]C(C2(C(C1)=CC(=C(C=2)O)OC))CC3(=CC=C(C=C3)O)) RXN-16476 CONIFERYL-ALCOHOL CPD-17703 COC1(=CC(C=CCO)=CC=C(O)1) COCC=CC1(C=C(OC)C(O)=CC=1) SINAPATE-1-GLUCOSYLTRANSFERASE-RXN SINAPATE 1-O-SINAPOYL-BETA-D-GLUCOSE COC1(C=C(C=C(OC)C(O)=1)C=CC([O-])=O) COC2(=CC(C=CC(=O)OC1(C(O)C(C(C(O1)CO)O)O))=CC(=C(O)2)OC) RXN-16290 L-23-DIAMINOPROPANOATE CPD0-1237 C(=O)([O-])C([N+])C[N+] C([O-])(=O)C=CC(=O)NCC([N+])C([O-])=O 3SC23OALCAL-RXN 3-SULFOCATECHOL CPD-17586 C1(C=C(C(=C(S(=O)(=O)[O-])C=1)O)O) C(S([O-])(=O)=O)(=O)C=CC=C(O)C(=O)[O-] RXN-4209 CPD-4125 CPD-4126 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-15551 CPD-16794 CPD-16790 C(=O)([O-])C([N+])CC(O)CP(=O)([O-])O C(=O)([O-])C([N+])C=CCP([O-])(=O)O RXN-10828 CPD-11740 3-HYDROHYDROXYPHOSPHORYLPYRUVATE C(P(C([O-])=O)([O-])=O)C(=O)C(=O)[O-] C([O-])(=O)C(=O)C[PH]([O-])=O RXN-12653 CPD-13622 CPD-13619 CC3(C)(CC4(C=C(C([O-])=O)[CH]2(C(C1(OC1)C(=O)OC2)(C3)4))) CC3(C(C)C4(C=C(C([O-])=O)[CH]2(C(C1(OC1)C(=O)OC2)(C=3)4))) RXN-12132 CPD-13085 CPD-183 C([O-])(=O)C1(=CC(=O)C(O)C(=O)C1) C([O-])(=O)C1(C=C(C(=C(C=1)O)O)O) RXN66-145 4-3-PYRIDYL-BUTANOATE 3-PYRIDYLACETIC-ACID C1(N=CC=CC=1CCCC(=O)[O-]) C1(N=CC=CC=1CC(=O)[O-]) RXN-2543 GAMA-TOCOPHEROL DMPBQ CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=CC(O)=C(C)C(=C(O1)2)C)) CC(CCCC(CCCC(C)CCCC(C)=CCC1(C=C(C(C)=C(C)C=1O)O))C)C RXN-13543 CPD-14529 CPD-7035 CC(OCCC1(C=CC=CC=1))=O C1(C=CC(CCO)=CC=1) MTDMBARK-RXN CPD-10 CPD-11 CC3(NC1(N=C(N)NC(=O)C=1N2(CN(C(C)[CH]23)C5(=CC=C(CC(C(C(COC4(C(C(C(COP([O-])(=O)OC(C(NC(CCC(=O)[O-])C([O-])=O)=O)CCC([O-])=O)O4)O)O))O)O)O)C=C5)))) CC3(NC1(N=C(N)NC(=O)C=1[N+]2(=CN(C(C)[CH]23)C5(=CC=C(CC(C(C(COC4(C(C(C(COP([O-])(=O)OC(C(NC(CCC(=O)[O-])C([O-])=O)=O)CCC([O-])=O)O4)O)O))O)O)O)C=C5)))) RXN-16808 CPD-18126 CPD-18127 [CH](=O)C=CC(=C[CH]=O)C=C(O)C([O-])=O [CH](=O)C=CC1(=CC(O)OC(C([O-])=O)=C1) RXN-10882 3-4-DIHYDROXYBENZOATE CPD-14966 C(C1(C=C(C(=CC=1)O)O))(=O)[O-] [CH](=O)C(C(=O)[O-])=CC=C(O)C([O-])=O RXN-8321 CPD-8088 CPD-8089 CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CARNOSINE-SYNTHASE-RXN B-ALANINE CARNOSINE C(C[N+])C([O-])=O C(CC(=O)NC(CC1(=CNC=N1))C([O-])=O)[N+] RXN-9207 CPD-9789 CPD-9788 C[N+]4(C2(CC3(C(C1(=C(OC)C(OC)=C(O)C=C1C2))(C=C(C(C=3)=O)OC)CC4))) C[N+]3(C2(CC4(C(C1(=C(OC)C(OC)=C(OC)C=C1C2))(CC3)C=C(C(C=4)=O)OC))) QUINOLINATE-SYNTHA-RXN IMINOASPARTATE QUINOLINATE C(=O)([O-])CC(=N)C(=O)[O-] C1(=CC=C(C(C([O-])=O)=N1)C([O-])=O) RXN-15609 CPD-16844 CPD-16845 C5(C=C4(C(NC=C(C1(C(=O)C(O)=C(C(=O)C(O)=1)C2(C3(C(NC=2)=CC=CC=3))))4)=CC=5)) C=CC(C)(C)C4(NC5(C(C(C1(C(=O)C(O)=C(C(=O)C(O)=1)C2(C3(C(NC=2)=CC=CC=3))))=4)=CC=CC=5)) RXN-11186 URATE 5-HYDROXYISOURATE C12(NC(=O)NC=1C(=O)NC(=O)N2) C2(C1(O)(NC(=O)NC1=NC(=O)N2))(=O) RXN-2944 INDOLE_ACETATE_AUXIN INDOLE-3-ACETYL-ALA C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) CC(C([O-])=O)NC(CC2(C1(C=CC=CC=1NC=2)))=O RXN-3765 CPD-3628 CPD-3629 C1(OC2(C(O1)=CC(=CC=2)C3(C(=O)C4(=C(OC=3)C=C(C=C4)O)))) C3(OC4(=CC(O)=CC=C(C(=O)C(C2(C=C1(OCOC1=CC(O)=2)))=3)4)) RXNQT-4327 CPDQT-414 CPDQT-418 CSCCCCCCCC(=NO)S CSCCCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) RXN-7589 CPD-6228 CPD-6202 C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(CO)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) RXN-9225 CPD-9854 CPD-9857 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C RXN-16597 CPD-17891 CPD-17890 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))C(O)3))O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC4(OC(C(=O)[O-])C(O)C(OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))C(O)3))C(O)4))O))[O-])C LICODIONE-2-O-METHYLTRANSFERASE-RXN LICODIONE CPD-4302 C1(C=C(O)C=CC=1C([O-])=CC(=O)C2(=CC=C(O)C=C(O)2)) COC2(=CC(O)=CC=C(C(=O)C=C([O-])C1(=CC=C(O)C=C1))2) RXN-15360 CPD-16578 CPD-16579 C([O-])(=O)C(O)C(C(=O)[O-])OC(=O)C=CC1(=CC=C(O)C=C1) CC(=O)OC(C([O-])=O)C(C(=O)[O-])OC(=O)C=CC1(C=CC(O)=CC=1) RXN-12027 CPD-13006 BENZYL-ISOTHIOCYANATE C1(C=CC(=CC=1)CC(=NOS(=O)(=O)[O-])[S-]) C(C1(C=CC=CC=1))N=C=S 2.7.7.57-RXN CPD-406 CDP-N-METHYLETHANOLAMIN C[N+]CCOP([O-])([O-])=O C(COP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(N)=NC(=O)2)))[N+]C PELUDP-RXN PELARGONIDIN-CMPD PELARGONIDIN-3-GLUCOSIDE-CMPD C3(C(C2(=[O+]C1(C=C(C=C(C=1C=C2[O-])[O-])O)))=CC=C(C=3)O) C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) RXN-9888 CPD-10622 CPD-10635 C1(C(Cl)=C(O)C([O-])=C(Cl)C(Cl)=1) C([O-])(=O)C(Cl)=CC(=C(Cl)C([O-])=O)Cl RXN-15335 CPD1F-766 CPD-16542 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(OC(CC(=O)[O-])=O)C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(C=C(O)C(=CC=3)O))=4)[O-])[O-]))) RXN66-510 CPD-10244 CPD66-80 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)[O-] CCC=CCC(OO)C=CC=CCC=CCC=CCC=CCCC(=O)[O-] RXN-13503 CPD-6948 CPD-14499 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4CO)C)5C)(C)C)O)C))))C RXN-7612 CPD-438 CPD-6964 C2(C=CC(C=CC1(=CC(=CC(=C1)O)O))=CC=2) COC1(C=C(C=C(C=1)C=CC2(C=CC=CC=2))O) RXN-13574 CPD-14248 CPD-13165 CC3(C(C(C(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)O3)NC(C)=O)O)NC(C)=O) CC1(OC(O)C(NC(C)=O)C(O)C(NC(C)=O)1) 1.97.1.2-RXN PYROGALLOL CPD-16 C1(C=C(O)C(O)=C(C=1)O) C1(C(=CC(O)=CC=1O)O) RXN-8532 CPD-8722 CPD-8723 CC(C3(=CC=C2(C1(C(C(CCC1)(CO)C)CCC2=C3)C)))C CC(C3(=CC=C2(C1(C(C(CCC1)(C(O)O)C)CCC2=C3)C)))C RXN66-12 CPD-8607 CPD-8608 CC(C)CCCC([CH]4(C1(C)(C(CO)(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)(C(C=O)(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C R501-RXN CPD-821 CPD-904 C1(CCC([N+](C)(C)1)C([O-])=O) C1(CCC(C([O-])=O)[N+](C)1) RXN-14294 CPD-15192 CPD-15193 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=CC(OC)=C(N)1)C(=O)[O-]) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=CC=C(OC)C(N)=1) RXN-12598 CPD-13541 CPD-13540 CC1(CCCC2(C3(CCC4(CC(CCC12)3CC4C([O-])=O)))C)C=O CC12(CCCC(C1CCC34(C2CCC(C3)C(C4)C([O-])=O))(C)C([O-])=O) RXN-8498 CPD-8678 CPD-8680 CCC=CCC=CC=CC(CCCCCCCC([O-])=O)OO CCC=CCC=CC=COC=CCCCCCCC([O-])=O RXN-11462 CPD-17083 CPD-17085 C=C(C1(CCC(=CC1)C=O))C C=C(C1(CCC(=CC1)C([O-])=O))C RXN-1401 TRYPTAMINE INDOLE_ACETALDEHYDE C([N+])CC2(=CNC1(=C(C=CC=C1)2)) C(CC1(C2(=C(NC=1)C=CC=C2)))=O RXN-8911 CPD-9304 CPD-9305 CC=CSO CCC=[S+][O-] RXN-3182 2-OXINDOLE-3-ACETIC-ACID 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID C(CC2(C(=O)NC1(=CC=CC=C12)))([O-])=O C(CC2(C(=O)NC1(=C(O)C=CC=C12)))([O-])=O RXN-8029 CPD-7415 CPD-7416 CC(C=CC=C(C)C=CC1(C(C)(C)CCC=C(C)1))=CC=CC=C(C)C=CC=C(C)C=CC2(C(C)=CC(CC(C)(C)2)O) CC(=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CC(C=C(C)1)O))C=CC=C(C)C=CC2(C(C)=CC(CC(C)(C)2)O) RXN-16233 CPD-17478 CPD-17480 C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C=CC=2C(OO)[CH]3(OC4(C(C(=O)3)=CC=C(O)C=4))) C2(C=C(OC1(C(C(C(O)C(O1)CO)O)O))C=CC=2C(O)[CH]3(OC4(C(C(=O)3)=CC=C(C=4)O))) RXN-11684 CPD-15074 CPD-12655 C1(C=C(O)C=CC=1C2(O)(OC3(C(C(=O)C2)=C(O)C=C([O-])C=3))) C1(=CC(O)=CC=C1C(=O)[C-]C(=O)C2(=C(O)C=C(O)C=C(O)2)) RXN-11419 CPDQT-262 CPD-12404 C(=NO)CCCCCCCCSC C(#N=O)CCCCCCCCSC IMILACTDEHYDROG-RXN IMIDAZOLE-LACTATE IMIDAZOLE-PYRUVATE C1(=C(CC(O)C([O-])=O)NC=N1) C1(NC=NC(CC(=O)C(=O)[O-])=1) RXN-3501 CPD-3041 CPD-3361 C2(C=C(O)C=CC(C=CC(=O)C1(C(=CC(O)=CC=1)O))=2) COC1(=C(C=CC(=C1)O)C(C=CC2(C=CC(O)=CC=2))=O) RXN-16910 CPD-18238 CARBAMATE C(=O)([O-])OP([O-])(=O)O C(=O)([O-])N RXN-16945 CPD-11245 CPD-18271 CC1(=CC(O)=CC(C(=O)[O-])=C(O)1) CC(=CC(CC(=O)C([O-])=O)=O)C([O-])=O RXN-17304 CPD-18694 CPD-18660 CCC(=O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(=O)C(C)=CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) RXN-10916 CPD-11879 VANILLYL_MANDELATE C(=O)([O-])C(C1(=CC=C(O)C(O)=C1))O COC1(C(O)=CC=C(C=1)C(O)C(=O)[O-]) R562-RXN CPD-884 6-OXO-HEXANOATE C(CCCCC(=O)[O-])[N+] C(CC=O)CCC(=O)[O-] RXN-15785 CPD-17011 CPD-17012 C1(NC(=CC=1)C2(NC(CO)=C(O)C=2)) C1(NC(=CC=1)C2(NC(C=O)=C(O)C=2)) RXN-13291 CPD-10662 CPD-465 C=CC(C)(C=CC(C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C CC(=CCCC(=CCCC(=CC1(C(CCC=C(CCC=C(C)C)C)(C1COP(OP([O-])([O-])=O)([O-])=O)C))C)C)C RXN-1727 CPD-2185 CPD-2186 CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O 5-METHYLTHIORIBOSE-KINASE-RXN CPD-560 CPD-444 CSCC1(OC(C(C1O)O)O) CSCC1(OC(OP([O-])(=O)[O-])C(C1O)O) RXN-7578 CPD-6954 CPD-6955 C(CC(CC(CC(C=CC1(C=CC(=CC=1)O))=O)=O)=O)([O-])=O C1(C=C(O)C=CC=1C=CC(=O)CC2(OC(=O)C=C([O-])C=2)) RXN-11350 CPD-12295 CPD-12310 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)2))C(O)C(NC(=O)C)3))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)C(NC(C)=O)4))C)C)C)C)C)C UDPHYDROXYMYRGLUCOSAMNACETYLTRANS-RXN UDP-OHMYR-GLUCOSAMINE OH-MYRISTOYL CCCCCCCCCCCC(CC(OC3(C(C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))OC(C3O)CO)[N+]))=O)O CCCCCCCCCCCC(CC(NC1(C(C(C(OC1OP(=O)([O-])OP(=O)([O-])OCC2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)))CO)O)OC(CC(CCCCCCCCCCC)O)=O))=O)O RXN-14854 CPD-15771 CPD-15738 CCC(=O)CC(=O)C1(=C(CC(SCCNC(=O)CCNC(C(O)C(C)(C)COP(=O)([O-])OCC(N[a CCC(=O)CC(=O)C1(=C(CC([O-])=O)C=C2(C(=C(O)1)C(=O)C3(=C(C(=O)2)C=CC=C(O)3))) RXN-15967 CPD-17201 CPD-17202 CC(C)=CCC8(C=CC7(=C(C6(=C(C5(C)(C2(C)(C(O)(C14(OC(C3(OC(C=C(C)C)OC(C)(C)C(OC1CC2)3))4))CC[CH]5C6)))N7))C(CC=C(C)C)=8)) CC(C)=CC1(OC(C)(C)C2(OC4(C3(OC(C(O1)2)3)C5(O)(C(C)(CC4)C6(C)([CH](CC5)CC7(=C6NC9(=C7C%10(CC8(C(C(C)(C)OC(C)(C)8)C(=O)C(C=C9)=%10))))))))) RXN-9175 CPD-9739 CPD-9699 C=C1(CC(CC(=O)C(=O)[O-])1) C=C1(C(CC([N+])C([O-])=O)C1) RXN-8937 CPD-9366 CPD-9367 COC1(C=C(C(=CC=1)C3(CC2(C(=CC(=CC=2)O)OC3)))O) COC1(=CC(OC)=CC=C1C3(CC2(C(=CC(=CC=2)O)OC3))) RXN-11771 CPD-12750 CPD-8838 CC(CCC1(C(C)(O1)C))=CCCC(=CC(=O)[O-])C CC(CCC1(C(C)(O1)C))=CCCC(=CC(=O)OC)C RXN-14077 CPD-6994 CPD-15079 C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) C1(C=C(O)C(O)=CC=1C2(O)(OC3(C(C(=O)C2)=C(O)C=C(O)C=3))) RXN-16827 CPD-18147 CPD-18148 CC1(=CC(=O)C(O)(C)C(=O)C(=CO)1) CC1(=C([CH]=O)C(O)=CC(=O)C(O)=C1) RXN-11853 ANTHRANILATE CPD-12835 C(C1(C(=CC=CC=1)N))(=O)[O-] C(O)C2(OC(OC(C1(C=CC=CC(N)=1))=O)C(O)C(O)C(O)2) RXN0-2381 INDOLE-3-GLYCEROL-P INDOLE C2(=C(C1(C=CC=CC=1N2))C(C(COP([O-])(=O)[O-])O)O) C2(C=CC1(=C(C=CN1)C=2)) RXN-14445 CPD-7117 CPD-15288 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(OC(CC(O)C([O-])=O)=O)C1(OC(C(O)C(O)C(O)1)OC2(=CC4(=C([O+]=C2C3(C=C(O)C(O)=C(O)C=3))C=C([O-])C=C([O-])4))) RXN-9008 CPD-9461 CPD-9469 CC7(CCC6(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)OC5(C(C(C(C(CO)O5)O)O)O))O))C))C))C6C7)C)C(=O)[O-])C CC8(CCC7(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])OC5(C(C(C(C(CO)O5)O)O)O))OC6(C(C(C(C(CO)O6)O)O)O))O))C))C))C7C8)C)C(=O)[O-])C RXN-8635 CPD-8653 CPD-8890 C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3) C(=[N+]1(C(C([O-])=O)CC2(C1=CC(=O)C(=O)C=2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3) RXN-8318 CPD-8086 CPD-2185 CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O RXN-16146 CPD-17392 CPD-17393 C=CC(C)(C)C23(CC5(N(C(N(O)C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C23(CC5(N(C(N(OC)C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) RXN-15123 CPD-16013 2-OXOBUTANOATE CCC(=N)C(=O)[O-] CCC(=O)C(=O)[O-] RXN-16537 CPD-17789 CPD-17792 CC2(=C(C(=O)C1(C(O)=C(Cl)C(OC)=CC(O)=1))C(=CC(O)=C2)OC) CC3(C1(OC2(C(Cl)=C(OC)C=C(O)C(C(=O)1)=2))C(OC)=CC(=O)C=3) R102-RXN CPD-470 N-ACETYL-L-24-DIAMINOBUTANOATE C(CC(C([O-])=O)[N+])[N+] CC(=O)NCCC([N+])C(=O)[O-] CHLOROBENDDH-RXN 14-DICHLOROBENZENE-DIHYDRODIOL 36-DICHLOROCATECHOL C1(=C(Cl)C(O)C(O)C(=C1)Cl) C1(C(Cl)=C(C(=C(Cl)C=1)O)O) 1.2.1.67-RXN VANILLIN VANILLATE COC1(C(=CC=C([CH]=O)C=1)O) COC1(=CC(=CC=C(O)1)C(=O)[O-]) RXN-16841 CPD-13784 CPD-18164 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(O)C([N+](C)C)C(O)3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(OC(=O)C)C([N+](C)C)C(O)3))) RXN-15298 CPD-16502 DIHYDROXY-ACETONE-PHOSPHATE C(S(=O)(=O)[O-])C1(OC(O)(COP([O-])(=O)[O-])C(O)C(O)1) C(C(=O)CO)OP([O-])([O-])=O RXN-7443 CPD-313 PYRAZOLIDINE C(CC[N+])[N+] C1(NNCC1) RXN-16813 CPD-18120 CPD-18131 C(=O)C=CC1(=CC=C(O)C(O)=C1) [CH](=O)C=CC([CH]=O)=CC=C(O)C([O-])=O RXN-13277 CPD-14258 CPD-14259 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC6(OC(C)C(NC(=O)C)C(OC5(C(NC(C)=O)C(O)C(OC4(OC(CO)C(OC3(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(O)C(NC(C)=O)2))C(O)C(NC(C)=O)3))C(O)C(NC(C)=O)4))C(CO)O5))C(NC(=O)C)6))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC7(OC(C)C(NC(=O)C)C(OC6(C(NC(C)=O)C(O)C(OC5(OC(CO)C(OC4(OC(CO)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C(O)C(NC(C)=O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))C(NC(C)=O)4))C(O)C(NC(C)=O)5))C(CO)O6))C(NC(=O)C)7))([O-])=O)C)C)C)C)C)C)C 2-OXOPENT-4-ENOATE-HYDRATASE-RXN OXOPENTENOATE 4-HYDROXY-2-KETOVALERATE C=CCC(=O)C(=O)[O-] CC(O)CC(=O)C([O-])=O RXN-9736 CPD-7672 SS-DIMETHYL-BETA-PROPIOTHETIN CSCCC([O-])=O C[S+](C)CCC(=O)[O-] RXN-13983 CPD1F-437 CPD-14992 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(OC4(C(O)C(O)C(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(O)C(O)=CC=2))=3)))OC4CO))(=O)C=CC5(C=CC(O)=CC=5) RXN-3590 CPD-3421 CPD-3141 C(O)C4(C(O)C(O)C(O)C(OC3(=CC2(OC=C(C1(C=CC(O)=CC=1))C(=O)C=2C(O)=C3)))O4) C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) 1.14.11.1-RXN GAMMA-BUTYROBETAINE CARNITINE C[N+](CCCC([O-])=O)(C)C C(C(O)CC(=O)[O-])[N+](C)(C)C RXN-11724 CPD-12683 CPD-12684 C([O-])(=O)C(=O)C[CH]1(CCCC=C1) C([O-])(=O)C([N+])C[CH]1(CCCC=C1) RXN-15218 CPD-16408 CPD-9392 CC4(C(CC(C(OP(OP(OCC3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))([O-])=O)([O-])=O)O4)O)=[N+]) CC4(C(CC(C(OP(OP(OCC3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))([O-])=O)([O-])=O)O4)O)=O) RXNQT-4332 CPDQT-418 CPDQT-296 CSCCCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) CSCCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-4729 CPD-4604 CPD-4607 C1(N=C(C2(=C(N=1)NC=N2))NCC3(C=CC=CC=3)) C(C1(OC(C(C(C1O)O)O)N2(C3(C(=NC=NC(N=C2)=3)NCC4(C=CC=CC=4)))))O PRUNASIN-BETA-GLUCOSIDASE-RXN CPD-553 CPD-12702 C2(C=CC(C(OC1(OC(CO)C(O)C(O)C(O)1))C#N)=CC=2) C(C(C1(C=CC=CC=1))O)#N RXN-11292 N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID CPD-12232 C(CNC(C=CC1(C=CC(=CC=1)O))=O)CC[N+]=C(N)N C(CNC(C=CC2(C=C1(C(C(OC1=CC=2)C3(C=CC(O)=CC=3))C(NCCCC[N+]=C(N)N)=O)))=O)CC[N+]=C(N)N RXN-9807 CPD-10515 91018-TRIHYDROXYSTEARATE CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O C(O)CCCCCCCC(O)C(O)CCCCCCCC(=O)[O-] RXN-9494 CPD-10171 CPD-10175 C(O)CC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) C1(CO[CH]2([CH]1C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5))))) RXN-14632 HOMO-CYS HS C(C(CCS)[N+])(=O)[O-] [SH2] RXN-9306 CPD-9911 CPD-9912 CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=O RXN-10651 CPD-11459 CPD-11460 CC(=CC=CC=C(C=CC=C(C=CC1(C(C)=C(C)C(CO)=CC=1))C)C)C=CC=C(C=CC2(=CC=C(C)C(C)=C(C)2))C CC(=CC=CC=C(C=CC=C(C=CC1(=C(C)C(C)=C(C([O-])=O)C=C1))C)C)C=CC=C(C=CC2(C=CC(C)=C(C)C(C)=2))C RXN-5643 CPD-5441 PHOSPHORYL-CHOLINE C[N+](CCOP([O-])([O-])=O)C C[N+](CCOP([O-])([O-])=O)(C)C RXN-15198 TYRAMINE HYDRPHENYLAC-CPD C1(C=C(O)C=CC(CC[N+])=1) [CH](=O)CC1(C=CC(O)=CC=1) RXN-10848 CPD-4302 CPD-11760 COC2(=CC(O)=CC=C(C(=O)C=C([O-])C1(=CC=C(O)C=C1))2) COC1(C=C(O)C=CC=1C=CC(=O)C2(=CC=C(O)C=C2)) COBINPGUANYLYLTRANS-RXN ADENOSYLCOBINAMIDE-P ADENOSYLCOBINAMIDE-GDP CC(OP([O-])(=O)[O-])CNC(=O)CCC5(C)(C(CC(=O)N)C7(C%11(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co--]26([N+]4(C(=CC3(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)1)[N+]2=3))C(C)(C)C(CCC(N)=O)C=4C(C)=C5N67))(CC8(C(C(O)C(O8)N9(C=NC%10(=C9N=CN=C%10N)))O)))%11)))) CC(OP([O-])(=O)OP([O-])(=O)OCC3(C(O)C(O)C(N2(C1(=C(C(=O)NC(N)=N1)N=C2)))O3))CNC(=O)CCC%11(C)(C(CC(=O)N)C%13(C%14(C)(C(C)(CC(N)=O)C(CCC(N)=O)C7(=[N+]([Co--]8%12(CC6(C(O)C(C(N5(C=NC4(C(N)=NC=NC=45)))O6)O))([N+]%10(C(=CC9(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)7)[N+]8=9))C(C)(C)C(CCC(N)=O)C=%10C(C)=C%11N%12%13)))%14)))) RXN-10064 LACTALD METHYL-GLYOXAL CC([CH]=O)O CC([CH]=O)=O RXN66-355 PROGESTERONE 17-ALPHA-HYDROXYPROGESTERONE CC(=O)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(=O)C1(O)(CC[CH]3(C(C)1CC[CH]4(C2(C)(CCC(=O)C=C2CC[CH]34)))) RXN-10246 CPD-11019 CPD-11169 C(C(C=CC(=O)C(=O)[O-])Cl)(=O)[O-] C(C=CC(=O)C([O-])=O)Cl RXN-13830 CPD1F-453 CPD-14847 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C1(C=C(O)C=CC=1C4(OC5(C=C(O)C=C(O)C(C(=O)C(OC3(OC(COC2(OC(CO)C(O)C(O)C(O)2))C(O)C(O)C(O)3))=4)=5))) 2.1.1.121-RXN 6-O-METHYLNORLAUDANOSOLINE CPD-15799 C3(CC1(C=C(C(=CC=1C(CC2(=CC=C(C(=C2)O)O))[N+]3)O)OC)) COC1(=CC(=CC=C1O)CC2(C3(C=C(C(=CC(CC[N+]2)=3)OC)O))) GLYOCARBOLIG-RXN GLYOX TARTRONATE-S-ALD [CH](C(=O)[O-])=O [CH](=O)C(O)C(=O)[O-] RXN-12151 CPD-13097 CPD-13095 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(NC=N2)=O)C(=C3)C#N))) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)N3(C2(=C(C(NC(=N2)N)=O)C(=C3)C#N))) RXN-17638 CPD-18985 BUTANOL CCCC CCCCO RXN-7812 CPD-7104 4-PRENYLPHLORISOBUTYROPHENONE CC(C(C1(C(=CC(=CC=1O)O)O))=O)C CC(=CCC1(=C(C=C(C(=C1O)C(C(C)C)=O)O)[O-]))C RXN-4703 CPD-4563 CPD-4564 COC4(C=CC(C1(C(=O)C2(=C(OC=1)C=C(C=C(O)2)OC3(C(C(O)C(O)C(O3)CO)O))))=CC=4) C(OC(=O)CC(=O)[O-])C4(OC(OC1(C=C(O)C2(C(=O)C(=COC(C=1)=2)C3(=CC=C(C=C3)OC))))C(O)C(O)C(O)4) RXN-15640 BERBERINE CPD-16870 COC5(=C(OC)C4(=C[N+]3(CCC2(=CC1(=C(OCO1)C=C2C=3C=C4C=C5))))) C2(CC1(C=C5(OCOC(=CC=1C3(=CC4(=CC=C(OC)C(OC)=C(CN23)4)))5))) RXN-8176 CPD1F-766 CPD-7842 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC2(C(O)C(O)C(CO)OC2OC4(C(C3(C=CC(O)=C(O)C=3))=[O+]C5(=C(C=4)C([O-])=CC(O)=C5)))) RXN-11715 CPD-12676 CPD-12677 C(Cl)C1(C(O)C(O)C(O1)N3(C=NC2(C(N)=NC=NC=23))) C(Cl)C1(C(O)C(O)C(OP([O-])(=O)[O-])O1) HYPOXANPRIBOSYLTRAN-RXN IMP HYPOXANTHINE C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) C1(NC2(=C(N=1)N=CNC(=O)2)) RXN-2301 TAURINE SULFOACETALDEHYDE C(S(=O)(=O)[O-])C[N+] [CH](=O)CS([O-])(=O)=O SUCROSE-PHOSPHATASE-RXN SUCROSE-6P SUCROSE C(OP(=O)([O-])[O-])C2(OC(CO)(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2) C(C2(OC(OC1(OC(CO)C(C(O)1)O)CO)C(C(O)C2O)O))O RXN-8818 2-AMINOPHENOL 2-AMINOMUCONATE_SEMIALDEHYDE C1(C=C(N)C(=CC=1)O) C(C=C(C([O-])=O)N)=C[CH]=O ADOMET-DMK-METHYLTRANSFER-RXN CPD-12115 REDUCED-MENAQUINONE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC2(C(C)=C(O)C1(=CC=CC=C1C(O)=2)) RXN-15329 CPD-16535 CPD-16536 C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC(O)=C(O)C=5) C1(C=C(O)C=CC=1C=CC(=O)OCC6(OC(OC3(C(=[O+]C2(C(=C([O-])C=C(O)C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(OC5(OCC(O)C(O)C(O)5))C(O)C(O)6)) RXN-10091 CPD-10837 CPD-10857 CC1(C=C(Cl)C=CC(Cl)=1) CC1(C=C(Cl)C(O)C(O)C(Cl)=1) RXN-11247 CPD-12202 CPD-12203 C2(C=CC(C=CC=CC(=O)CCC1(C=CC(O)=C(O)C=1))=CC=2) C4(C=CC(C3(=CC=C2(C(C=CC1(=CC(O)=C(O)C(=C12)3))=O)))=CC=4) RXN-15480 CPD-16722 CPD-16723 [CH](=O)C1(=CC(=CC=C(O)1)O) C(O)C1(=CC(O)C2(OC(C(=O)1)2)) TSA-REDUCT-RXN GLYCERATE TARTRONATE-S-ALD C(=O)([O-])C(O)CO [CH](=O)C(O)C(=O)[O-] RXN-13548 D-GALACTOSAMINE-6-PHOSPHATE TAGATOSE-6-PHOSPHATE C(OP(=O)([O-])[O-])C1(OC(O)C([N+])C(O)C(O)1) C(C1(OC(C(C1O)O)(O)CO))OP([O-])([O-])=O 1.14.11.20-RXN DEACETOXYVINDOLINE 17-O-DEACETYLVINDOLINE CCC15(C4(C2(C(C(C(OC)=O)(C1)O)N(C3(=C2C=CC(OC)=C3))C)CC[N+]4CC=C5)) CCC15(C4(C2(C(C(C(OC)=O)(C1O)O)N(C3(=C2C=CC(OC)=C3))C)CC[N+]4CC=C5)) RXN-7163 CPD-1107 MI-HEXAKISPHOSPHATE C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) RXN-13793 CPD-14814 CPD-14815 C=CC3(C(OC=C(C(=O)OC)C(C[CH]2([N+]CCC1(=CC(OC)=C(OC)C=C12)))3)O) CCC2(C[N+]3(CCC1(=CC(OC)=C(OC)C=C1[CH](CC2CC=O)3))) R103-RXN N-ACETYL-L-24-DIAMINOBUTANOATE ECTOINE CC(=O)NCCC([N+])C(=O)[O-] CC1(NCCC(C([O-])=O)[N+]=1) RXN-35 L-CANALINE HOMO-SER C(CC([N+])C(=O)[O-])ON C(CO)C([N+])C([O-])=O RXN-13979 CPD-14969 CPD-14980 COC1(=CC(=CC=C(O)1)C3(OC4(C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=C(O)C=C(O)C=4))) COC1(=CC(=CC=C(O)1)C2(OC5(C(C(=O)C=2OC3(OC(C(O)C(O)C(O)3)COC(=O)C=CC4(C=CC(O)=CC=4)))=C(O)C=C(O)C=5))) RXN-7749 CPD-7070 CPD-1041 C(C(CC1(=CC=C(C=C1)O))N(O)O)([O-])=O C(CC1(=CC=C(C=C1)O))=NO RXN-12064 INDOLE-3-ACETALDOXIME CPD-13028 C(=NO)CC2(=CNC1(=C(C=CC=C1)2)) C(=NO)CC1(=CNC2(C=CC=CC1=2)) RXN-17372 D-SEDOHEPTULOSE-7-P CPD-18773 C(O)C(C(O)C(C(O)C(COP(=O)([O-])[O-])O)O)=O C(O)C1(O)(CC(=O)C(O)=C(O)C1) RXN-9913 2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE CPD-294 C([O-])(=O)CC1(Cl)(OC(=O)C=C1) C(=CC(=O)[O-])C(=O)CC([O-])=O RXN-13526 CPD-14511 CPD-14512 CCC(O)C1([N+]CCCC1) CCC(=O)C1([N+]CCCC1) RXN-13221 CPD-14122 CPD-14123 C1(C([N+])C(O)C(O)C(O)C(O)1) C1(C([N+])C(O)C(O)C(O)C(=O)1) R342-RXN CPD-688 CPD-689 CC3(=C5(C(C(C(C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)C=C2(C(C)(C)C(CCC(=O)[O-])C(=N2)3))(CC(=O)N)C))C(CCC([O-])=O)C(CC(=O)N)(C)4)C)[N+]5)CC(=O)[O-])(C)CCC(=O)[O-])) CC1(C8(C(CCC([O-])=O)C(C)(C)C6([N+]([Co--]35([N+]4(=C(C(C(C([CH]2(C(C(CCC([O-])=O)(C)C=1N23)CC([O-])=O))(C)4)(C)CC(N)=O)CCC(=O)[O-])C(=C7([N+]5=C(C=6)C(C(C)(CC(N)=O)7)CCC([O-])=O))C)))=8))) 2.1.1.143-RXN CPD-4101 CPD-4124 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C)C(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-9224 CPD-9853 CPD-9854 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C RXN-8017 CPD-7400 CYANURIC-ACID C1(=NC(=O)NC([O-])=N1)(N) C1(NC(NC(=O)N1)=O)=O RIBOFLAVINSYNDEAM-RXN DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR CPD-602 C(C2(C(O)C(O)C(NC1(=C(N)C(=O)NC(=N1)N))O2))OP(=O)([O-])[O-] C(OP(=O)([O-])[O-])C2(OC(NC1(=C(N)C(=O)NC(=O)N1))C(O)C(O)2) RXN-15383 CPD-6948 CPD-16620 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC3(C[CH]4(C26(OC(C[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))6)))C RXN-8484 CPD-8656 CPD-8657 C(C3(C(C(C(C(OC1(=CC2(CC(NC(C=C1O)=2)C([O-])=O)))O3)O)O)O))O C(C3(C(C(C(C(OC1(=CC2(CC(NC(C=C1O)=2)C([O-])=O)))O3)OC4(C(C(C(C(O4)C([O-])=O)O)O)O))O)O))O RXN-8244 CPD-394 CPD-7993 C[N+]CCCC[N+] C[N+]CCCC=O RXN-17586 CPD-19006 CPD-19007 C(CS(=O)(=O)[O-])SCC(Cl)O [CH](=O)CSCCS(=O)(=O)[O-] MYRPALMTRAN-RXN KDO2-PALMITOLEOYL-LIPID-IVA KDO2-LIPID-IVA-COLD CCCCCCC=CCCCCCCCC(OC(CCCCCCCCCCC)CC(=O)NC4(C(OCC1(OC(OP([O-])([O-])=O)C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)1))OC(COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC2(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C2))C3))C(C4OC(CC(O)CCCCCCCCCCC)=O)OP([O-])([O-])=O))=O CCCCCCC=CCCCCCCCC(OC(CCCCCCCCCCC)CC(=O)NC3(C(OC(COC1(CC(C(C(O1)C(CO)O)O)OC2(CC(C(C(O2)C(CO)O)O)O)C(=O)[O-])C(=O)[O-])C(OP(=O)([O-])[O-])C(OC(=O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)3)OCC4(C(C(C(C(OP([O-])(=O)[O-])O4)NC(CC(CCCCCCCCCCC)O)=O)OC(CC(CCCCCCCCCCC)O)=O)O)))=O RXN-11027 CPD-11984 CPD-11994 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])(=O)[O-] CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)[O-] DEOXYGUANPHOSPHOR-RXN DEOXYGUANOSINE DEOXY-D-RIBOSE-1-PHOSPHATE C(O)C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) C1(C(O)C(CO)OC1OP(=O)([O-])[O-]) RXN-11898 CPD-12869 CPD-12847 C[N+]1(=C3(C=CC=C(C(=NC2(C=CC=CC1=2))3)C(=O)[O-])) C[N+]2(C1(=C(C(O)=CC=C1)N=C3(C=2C=CC=C3))) RXN-11127 CPD-11571 CPD-12097 C(CNO)CC([N+])C([O-])=O [CH](=O)N(O)CCCC([N+])C(=O)[O-] RXN-17056 CPD-18383 CPD-18428 CC1(CCC(C)(C(O)C=1)C3(C)(CCC(O)C2(OC2)3)) CC2(CCC1(C)(C4(CCC(OC1C=2)C3(OC3)4)(C))) GLYOXII-RXN S-LACTOYL-GLUTATHIONE D-LACTATE CC(O)C(=O)SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O CC(C([O-])=O)O RXN-13316 CPD-14254 CPD-14297 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC1(OC(C)C(NC(=O)C)C(O)C(NC(=O)C)1))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC2(OC(C)C(NC(=O)C)C(OC1(OC(CO)C(O)C(O)C(O)1))C(NC(=O)C)2))([O-])=O)C)C)C)C)C)C)C RXN-9471 DIHYDROSTREPTOMYCIN-6-PHOSPHATE CPD-529 CC2(OC(C(OC1(OC(C(O)C(O)C([N+]C)1)CO))C(O)(CO)2)OC3(C(O)C(OP([O-])(=O)[O-])C(NC(=[N+])N)C(O)C(NC(=[N+])N)3)) CC3(OC(OC1(C(O)C(OP(=O)([O-])[O-])C(NC(N)=[N+])C(O)C(NC(N)=[N+])1))C(OC2(OC(CO)C(O)C(O)C([N+]C)2))C(O)(C=O)3) RXN-16966 CPD-11753 CPD-11754 C2(NC1(C(Cl)=CC=CC=1C(CC(=N)C(=O)[O-])=2)) C2(NC1(C(Cl)=CC=CC=1C=2C3(C(=C(C([O-])=O)NC(C([O-])=O)=3)C4(=CNC5(=C4C=CC=C(Cl)5))))) APIGENIN-4-O-METHYLTRANSFERASE-RXN CPD-431 CPD-1095 C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) COC1(=CC=C(C=C1)C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) RXN-92 SINAPALDEHYDE CPD-79 COC1(C=C(C=CC=O)C=C(OC)C(O)=1) COC1(=CC(=CC(=C1OC2(C(C(C(C(O2)CO)O)O)O))OC)C=CC=O) RXN-622 CPD-943 CPD-944 C3(C=CC2(=C(C1(C=CC=CC=1S2=O))C=3)) C3(C=CC2(=C(C1(C=CC=CC=1S2(=O)=O))C=3)) RXN-16109 CPD-17360 CPD-17361 C=CC(C)(C)C3(=C(C2(=CC=C1(C(C=CC(C)(C)O1)=C2N3)))C[CH]4(C(N5(CCC[CH](C(N4)=O)5))=O)) C=CC(C)(C)C14(C(O)(C[CH]2(N1C([CH]3(CCCN(C2=O)3))=O))C6(C(N4)=C5(C(OC(C)(C)C=C5)=CC=6))) RXN-14875 CPD-15803 CPD-15754 CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(SCCNC(=O)CCNC(C(O)C(C)(C)COP(=O)([O-])OCC(N[a CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(SCCNC(=O)CCNC(C(O)C(C)(C)COP(=O)([O-])OCC(N[a RXN-16864 CPD-18182 CPD-18190 CC(=O)CC1(=CC2(C=C(OC)C=C(OC)C(C(O)=C1C=O)=2)) CC(=O)CC1(C(=O)C2(C(O)=C(OC)C=C(OC)C(C(=O)C=1C([O-])=O)=2)) RXN-3522 CPD-318 ASCORBATE C(O)C(O)[CH]1(C(O)=C(O)C(=O)O1) C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) RXN66-181 CPD-3481 CPD-3483 CC([N+]C(C)(C)C)C(=O)C1(C=CC=C(Cl)C=1) CC([N+]C(C)(C)CO)C(=O)C1(C=CC=C(Cl)C=1) RXN-11438 CPD-12391 3-METHYLTHIOPROPYLHYDROXAMIC-ACID CSCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO CSCCCC(=NO)S RXN-9866 CPD-10615 CPD-10616 CC1(=CC(Cl)=CC=C(O)1) CC1(C(O)=C(O)C=C(Cl)C=1) RXN-17539 CPD-18943 CPD-18945 CCC1(C=CC=C(CC)C(N(C(=O)CCl)C)=1) CCC1(C=CC=C(CC)C(NC(=O)CCl)=1) RXN-16478 CPD-15732 CPD-15736 CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(O)C)(C4)O)O)=O)O))=O))O)))O5) DXS-RXN GAP DEOXYXYLULOSE-5P [CH](=O)C(O)COP(=O)([O-])[O-] CC(=O)C(O)C(O)COP([O-])(=O)[O-] RXN-13882 CPD-14892 CPD-14893 C=C(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-12608 CPD-13573 CPD-13572 CC2(C)(CC(C1(CC=C(C([O-])=O)CC1))=CCC2) CC2(C)(CC(C1(=CC=C(C([O-])=O)CC1))=CCC2) 6PGLUCONOLACT-RXN D-6-P-GLUCONO-DELTA-LACTONE CPD-2961 C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O)C(=O)O1) C(C(C(C(C(C([O-])=O)O)O)O)O)OP([O-])([O-])=O RXN-11927 CPD-12866 CPD-12867 CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C([CH]=O)(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C([O-])=O)(C)C(O)CCC2(CC12CCC(C)34)5)))) RXN-16292 CPD-18312 CPD-17540 C([O-])(=O)C=CC(=O)NCC([N+])C(N)=O CCC(C)C(C([O-])=O)NC(C(CNC(=O)C=CC(N)=O)[N+])=O METHANE-MONOOXYGENASE-RXN CH4 METOH C CO R161-RXN R-NICOTINE R-6-HYDROXYNICOTINE C1(CC[CH]([N+](C)1)C2(C=NC=CC=2)) C1(CC[CH]([N+](C)1)C2(C=NC(O)=CC=2)) RXN-12243 CPD-12321 CPD-13171 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C LINABSPON-RXN CPD-15 124-TCB C1(=C(C(C=C(Cl)C(Cl)1)Cl)Cl) C1(C(Cl)=CC(=C(C=1)Cl)Cl) RXN-12234 CPD-13162 CPD-13163 CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(NC(=O)C)C(O)C(=O)4) CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(NC(=O)C)C(O)C([N+])4) RXN-4207 CPD-4122 CPD-3402 COC1(=CC=C2(C(=C1)O[CH]3([CH]2COC5(=C3C=CC(OC4(OC(CO)C(O)C(O)C(O)4))=C5)))) COC1(=CC=C2(C(=C1)O[CH]3(C4(C=CC(O)=CC(OC[CH]23)=4)))) RXN-11260 CPD-12212 CPD-12213 C(NC(C=CC1(C=CC(O)=CC=1))=O)CCN(C(C=CC2(C=CC(O)=CC=2))=O)CCCCNC(=O)C=CC3(=CC=C(O)C=C3) C(NC(C=CC1(C=CC(O)=C(O)C=1))=O)CCN(C(C=CC2(C=CC(O)=C(O)C=2))=O)CCCCNC(=O)C=CC3(=CC(O)=C(O)C=C3) RXN-12655 CPD-13632 CPD-13622 C=C1(C(=O)OCC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) CC3(C)(CC4(C=C(C([O-])=O)[CH]2(C(C1(OC1)C(=O)OC2)(C3)4))) BETA-CYCLOPIAZONATE-DEHYDROGENASE-RXN BETA-CYCLOPIAZONATE ALPHA-CYCLOPIAZONATE CC(=CCC3(C2(=C(NC=C(CC1(NC(C(C1=O)=C(C)[O-])=O))2)C=CC=3)))C CC(=C2(C(N1(C(C5(C(C1C2=O)C3(C4(=C(NC=3)C=CC=C4C5))))(C)C))=O))[O-] 1.2.1.54-RXN CPD-825 CPD-592 C(CC[CH]=O)NC(N)=[N+] C([O-])(=O)CCCNC(=[N+])N PROSTAGLANDIN-I-SYNTHASE-RXN PROSTAGLANDIN-H2 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA CCCCCC(O)C=CC2(C1(CC(OO1)C(CC=CCCCC(=O)[O-])2)) CCCCCC(O)C=CC1(C(O)C[CH]2([CH]1CC(=CCCCC(=O)[O-])O2)) RXN-4801 CPD-4664 CPD-4663 C=C(C1(CC2(C(CCCC(=CC1)2)C)C))C C=C(C1(CC2(C(CCC(C(=CC1)2)O)C)C))C RXN-14751 CPD-15631 CPD-15632 COC1(=CC=C(C=C1)C3(=CC(=O)C2(=C(C=C(OC)C=C(O)2)O3))) COC1(=CC=C(C=C1)C3(=CC(=O)C2(=C(C=C(OC)C(O)=C(O)2)O3))) RXN-15091 CPD0-1812 L-1-LYSOPHOSPHATIDATE CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)O RXN-8323 CPD-2182 CPD-8090 CCCCCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-14436 CPD-7138 CPD1F-766 C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) RXN-9700 APIGENIN-7-O-BETA-D-GLUCOSIDE CPD-10318 C1(C=C(O)C=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) C(OC(CC([O-])=O)=O)C4(OC(OC1(C=C(O)C2(C(=O)C=C(OC(C=1)=2)C3(=CC=C(O)C=C3))))C(O)C(O)C(O)4) RXN-11180 CPD-12137 CPD-12138 C([O-])(=O)C1(CC(C(=O)[O-])NC2(C1=CC(CC([N+])C([O-])=O)=CC=2)) C([O-])(=O)C1(CC(C(=O)[O-])NC2(=C1C=C(CC([N+])C([O-])=O)C(O)C(=O)2)) RXN0-961 L-ALA-GAMMA-D-GLU-DAP CPD0-2190 CC([N+])C(=O)NC(CCC(=O)NC(C([O-])=O)CCCC([N+])C(=O)[O-])C(=O)[O-] CC([N+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] RXN-9201 CPD-9777 CPD-9776 C[N+]1([CH]2(CC(O)C(C(OC)=O)[CH]1CC2)) C[N+]2([CH]3(CC(OC(C1(C=CC=CC=1))=O)C(C(OC)=O)[CH]2CC3)) RXN-10618 CPD-11404 CPD-11412 C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C=C2)) C(OC1(C(O)C(O)C(O)C(C(=O)[O-])O1))(=O)CC2(C=C(I)C(=C(I)C=2)OC3(=CC(I)=C(O)C=C3)) MALEATE-ISOMERASE-RXN MALEATE FUM C([O-])(=O)C=CC([O-])=O C(C([O-])=O)=CC(=O)[O-] RXN-1781 SUCROSE 1-KESTOTRIOSE C(C2(OC(OC1(OC(CO)C(C(O)1)O)CO)C(C(O)C2O)O))O C(O)C3(OCC2(OC1(OC(CO)C(O)C(O)C(O)1))(C(O)C(O)C(CO)O2))(C(O)C(O)C(CO)O3) ACETYLSEROTONIN-O-METHYLTRANSFERASE-RXN N-ACETYL-SEROTONIN N-ACETYL-5-METHOXY-TRYPTAMINE CC(=O)NCCC2(=CNC1(=C(C=C(O)C=C1)2)) CC(=O)NCCC2(=CNC1(=C(C=C(OC)C=C1)2)) SOLDEHYD-RXN 4-SULFOBENZYL-ALCOHOL 4-SULFOBENZALDEHYDE C(C1(C=CC(S(=O)(=O)[O-])=CC=1))O C(C1(C=CC(S([O-])(=O)=O)=CC=1))=O RXN-6903 4-HYDROXY-BUTYRATE SUCC-S-ALD C(CCC([O-])=O)O C([CH]=O)CC(=O)[O-] RXN-17435 CPD-18848 CPD-18842 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(CC)=C8(C(=O)[C-]C5=C(N67)8)))))9)))) RXN-12007 CPD-12968 CPD-12969 C(C(O)P([O-])(=O)O)O C(C(O)P([O-])(=O)O)OP([O-])(=O)[O-] RXN-7859 CPD-7171 CPD-7174 CCCCCC1(=CC2(OC(CCC=C(C)C)(C=CC(C(=C1C([O-])=O)O)=2)C)) CCCCCC1(=CC2(OC(CCC=C(C)C)(C=CC(C(=C1)O)=2)C)) RXN1G-473 CPD1G-1353 CPD1G-1353 CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCCCC3(CC(CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)3) CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCCCC3(CC(CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)3) 3-ISOPROPYLMALISOM-RXN 3-CARBOXY-3-HYDROXY-ISOCAPROATE CPD-9451 CC(C(O)(CC(=O)[O-])C([O-])=O)C CC(C(C(=O)[O-])=CC(=O)[O-])C RXN-12801 CPD-13823 CPD-13820 CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)O)O)) CCC1(C(C=CC=CC(C(C)CC(C)C(C(C=CC(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O)COC3(C(C(C(C(C)O3)O)O)OC)) RXN-16595 CPD-17889 CPD-17858 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC4(OC(C(=O)[O-])C(O)C(OC3(OC(C(=O)[O-])C(O)C(OC2(OC(C(=O)OC)C(O)C(O)C(O)2))C(O)3))C(O)4))O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])[O-])C --LIMONENE-7-MONOOXYGENASE-RXN CPD-4886 CPD-261 C=C(C1(CCC(=CC1)C))C C=C(C1(CCC(=CC1)CO))C RXN-9886 CPD-18476 CPD-10631 C1(OC(C=C1)(C(Cl)C([O-])=O)Cl)(=O) C([O-])(=O)C=CC(=C(Cl)C([O-])=O)Cl KIEVITONE-HYDRATASE-RXN CPD-34 KIEVITONE-CPD CC(C)(O)CCC3(C(O)=CC(O)=C2(C(OCC(C1(=CC=C(C=C(O)1)O))C(=O)2)=3)) CC(=CCC1(=C(C=C(C2(=C1OCC(C2=O)C3(C=CC(=CC=3O)O)))O)[O-]))C RXN-15333 CPD-16539 CPD-16540 COC1(=CC(=CC(OC)=C(O)1)C=CC(=O)OC8(C(OC2(C(OC(C(O)C(O)2)COC(C=CC3(C=CC(O)=CC=3))=O)OC6(C(=[O+]C5(=C(C(OC4(OC(COC(=O)CC(=O)O)C(O)C(O)C(O)4))=CC(O)=C5)C=6))C7(=CC(O)=C(O)C=C7))))OCC(O)C(O)8)) COC1(=CC(=CC(OC)=C(O)1)C=CC(=O)OC9(C(OC2(C(OC(C(O)C(O)2)COC(C=CC4(C=CC(OC3(C(O)C(O)C(O)C(CO)O3))=CC=4))=O)OC7(C(=[O+]C6(=C(C(OC5(OC(COC(=O)CC(=O)O)C(O)C(O)C(O)5))=CC(O)=C6)C=7))C8(=CC(O)=C(O)C=C8))))OCC(O)C(O)9)) RXN-8055 CPD-7558 CPD-7559 CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C=O)C)C)) CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C([O-])=O)C)C)) RXN-8533 CPD-8723 CPD-8724 CC(C3(=CC=C2(C1(C(C(CCC1)(C(O)O)C)CCC2=C3)C)))C CC(C3(=CC=C2(C1(C(C(CCC1)(C=O)C)CCC2=C3)C)))C RXN-10628 CPD-8233 CPD-11422 CC1(=CCCC(=CCC(C=CC1)(C)C)C) CC1(CCC=C(C)C(O)C=CC(C)(C)CC=1) RXN-4802 CPD-4664 CPD-4662 C=C(C1(CC2(C(CCCC(=CC1)2)C)C))C C=C(C1(CC2(C(C(CCC(=CC1)2)O)C)C))C RXN-1121 FERULIC-ACID 5-HYDROXY-FERULIC-ACID COC1(=CC(C=CC([O-])=O)=CC=C(O)1) COC1(C=C(C=CC([O-])=O)C=C(O)C(O)=1) RXN-8294 CPD-2187 CPD-8073 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O BENZYL-ALCOHOL-DEHYDROGENASE-RXN 3-OH-BENZYL-ALCOHOL 3-OH-BENZALDEHYDE C(C1(C=CC=C(C=1)O))O C(C1(C=CC=C(C=1)O))=O RXN-9372 CPD-9980 CPD-9981 CC1(CC[CH]2(C(=COC(O)[CH]12)C(=O)[O-])) CC1(CC[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C([O-])=O)3)) FLAVONOL-3-SULFOTRANSFERASE-RXN CPD-520 CPD-1822 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C1(C(=CC(=C(C=1)O)O)C3(OC2(C(=C(C=C(C=2)[O-])O)C(C(OS(=O)(=O)[O-])=3)=O))) RXN-11004 CPD-11960 CPD-11961 CC(CCCC(C)CO)CCCC(C)CCCC1(C)(CCC2(=C(O1)C(C)=C(C)C(O)=C(C)2)) CC(C(=O)O)CCCC1(C)(CCC2(=C(O1)C(C)=C(C)C(O)=C(C)2)) 3-HYDROXYBENZOATE-6-MONOOXYGENASE-RXN 3-HYDROXYBENZOATE CPD-633 C([O-])(=O)C1(=CC(O)=CC=C1) C(=O)([O-])C1(=C(O)C=CC(O)=C1) RXN-10998 CPD-11956 CPD-11957 C([N+])CCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)[O-])O C1(NC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCC1) RXN-8447 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE C(=O)([O-])C([N+])C(=O)COP(=O)([O-])[O-] C(C(=O)C[N+])OP(=O)([O-])[O-] RXN0-6254 CPD-8123 CPD0-1882 C(OP([O-])(=O)[O-])C2(C1(S[Mo](=O)(=O)SC=1[CH]3([CH](O2)NC4(=C(N3)C(=O)NC(N)=N4)))) C6(=CC(N)=NC(=O)N(C1(OC(C(C1O)O)COP([O-])(=O)OP([O-])(=O)OCC3(O[CH]2(NC5(N=C(NC(=O)C(N[CH]2C4(=C3S[Mo](=O)(=O)S4))=5)N)))))6) RXN-3184 INDOLE-3-ACETYL-ASP 2-OXINDOLE-3-ACETYL-ASP C1(NC2(=CC=CC=C(C=1CC(NC(C(=O)[O-])CC([O-])=O)=O)2)) C(NC(C(=O)[O-])CC([O-])=O)(=O)CC1(C(NC2(=CC=CC=C12))=O) RXN-13501 CPD-14494 CPD-14495 CC5(C(C)[CH]2(C(CO)(CCC3(C)(C1(C)(CC[CH]4(C(C)(C)C(O)CCC(C)([CH]1CC=C23)4))))CC5)) CC5(C(C)[CH]2(C(C=O)(CCC3(C)(C1(C)(CC[CH]4(C(C)(C)C(O)CCC(C)([CH]1CC=C23)4))))CC5)) RXN-16947 CPD-18272 CPD-18273 CC1(C(O)=CC(C(=O)[O-])=C(O)C=1) CC(C(CC(=O)C([O-])=O)=O)=CC([O-])=O RXN-13177 CPD-14168 CPD-14166 CC(=O)NC1(C(OC(CO)C(O)C(O)1)OC4(C(C(OC3(C(C([N+])CC([N+])C(OC2(OC(C[N+])C(O)C(O)C([N+])2))3)O))OC4CO)O)) C([N+])C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(CO)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) RXN-17627 ACETOL METHYL-GLYOXAL CC(=O)CO CC([CH]=O)=O RXN-13627 CPD-14627 CPD-14628 CCC1(OC(=O)C=CC=CC=CCC(O)CC(O)C=CCC(=O)C(C)C(O)CCC1) CCC1(OC(=O)C=CC=CC=CCC(O)CC=CC=CC(=O)C(C)C(CCC1)O) RXN-15227 CPD-14678 CPD-16424 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C([N+])C3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C(C)([N+])C3))) RXN-8149 CPD-7710 CPD-7713 C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(=CC=4)OC)OC))(CC5)))) C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(=CC=4)OC)O))(CC5)))) FUMHYDR-RXN MAL FUM C(=O)([O-])CC(O)C([O-])=O C(C([O-])=O)=CC(=O)[O-] RXN-11437 CPD-12388 CPD-1861 C2(=C(C1(C=CC=CC=1N2))CC(SCC([N+])C(=O)NCC([O-])=O)=NO) C2(=C(C1(C=CC=CC=1N2))CC(=NO)[S-]) RXN-6562 2-OXOSUCCINAMATE OXALACETIC_ACID C(C(N)=O)C(=O)C([O-])=O C(C([O-])=O)C(=O)C([O-])=O R162-RXN CPD-107 CPD-113 C[N+]CCCC(=O)C1(=CC=C(O)N=C1) C[N+]CCCC(=O)C1(=CC=C(O)N=C(O)1) XANPRIBOSYLTRAN-RXN XANTHOSINE-5-PHOSPHATE XANTHINE C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N3(C=NC2(C(=O)NC(=O)NC=23))) C12(NC(=O)NC(C=1N=CN2)=O) DIHYDRODIPICSYN-RXN L-ASPARTATE-SEMIALDEHYDE CPD-14443 [CH](=O)CC([N+])C(=O)[O-] C1(C(O)CC(=NC1C([O-])=O)C([O-])=O) RXN3O-127 SACCHAROPINE ALLYSINE C(CC[N+]C(CCC([O-])=O)C([O-])=O)CC([N+])C([O-])=O [CH](=O)CCCC([N+])C(=O)[O-] RXN-1725 CPD-2183 CPD-2184 CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CC=CCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O 2.5.1.63-RXN F- CPD-5923 [F-] C(C1(OC(C(C1O)O)N2(C3(=C(N=C2)C(=NC=N3)N))))F RXN-17306 CPD-18695 CPD-18658 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) CCC(OC)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCCCC1(=CC=C(O)C=C1) RXN-9173 CPD-9737 CPD-9738 C=C1(C(C(C(=O)[O-])C(C([O-])=O)O)C1) C=C1(C(C(C(=O)[O-])C(C([O-])=O)=O)C1) RXN-14075 CPD-12655 CPD-15088 C1(=CC(O)=CC=C1C(=O)[C-]C(=O)C2(=C(O)C=C(O)C=C(O)2)) C1(=CC(O)=CC=C1C(=O)CC(=O)C3(=C(O)C=C([O-])C(C2(C(C(C(O)C(O2)CO)O)O))=C(O)3)) RXN-14856 CPD-15730 CPD-15739 CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C(C(=O)OC)4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C(C([O-])=O)4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O 4.1.1.77-RXN CPD-8742 OXOPENTENOATE C([O-])(=O)CC=CC(=O)C(=O)[O-] C=CCC(=O)C(=O)[O-] RXN-15965 CPD-17197 CPD-17198 CC(C)=CCOC(C)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) CC(C)=CC8(OC1(C(OC3(C2(OC12)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7))))))C(O8)(C)C)) METHYLITACONATE-DELTA-ISOMERASE-RXN 2CH2-3CH3-SUCC DIMETHYLMAL-CPD C=C(C(C)C(=O)[O-])C(=O)[O-] CC(=C(C)C(=O)[O-])C(=O)[O-] RXN1F-443 CPD1F-453 CPD1F-420 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) CC5(OC(OC4(C=C2(C(C(=O)C(=C(C1(=CC=C(O)C=C1))O2)OC3(OC(C(C(C3O)O)O)CO))=C(C=4)O)))C(C(C5O)O)O) RXN-991 CPD-695 CPD-477 C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C)(CC(O)CC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-14443 CPD1F-766 CPD-15284 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(OC(CC(O)C([O-])=O)=O)C1(OC(C(O)C(O)C(O)1)OC2(=CC4(=C([O+]=C2C3(C=CC(O)=C(O)C=3))C=C([O-])C=C([O-])4))) RXN-11102 23-DIPHOSPHOGLYCERATE 2-PG C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(=O)[O-] C(=O)([O-])C(OP(=O)([O-])[O-])CO RXN-11851 CPD-12845 CPD-9203 CC4(C(OC(CC([N+])C1(C=CC=CC=1))=O)CC3(O)(C(OC(C2(C=CC=CC=2))=O)[CH]5(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)3)=4)C(O)CC6(OCC(OC(=O)C)56)))) CC5(C(CC3(C(C(C(C(C2(C(C1(C(OC1)CC2O)(OC(=O)C))C3OC(C4(C=CC=CC=4))=O)C)=O)OC(=O)C)=5)(C)C)O)OC(C(C([N+])C6(C=CC=CC=6))O)=O) RXN-9438 CPD-10077 CPD-10081 COC1(C=CC(=CC=1)C2(C(C4(C(OC=2)=CC(OC3(OC(C(C(C3O)O)O)CO))=C(OC)C=4))=O)) COC1(C=CC(=CC=1)C2(C(C4(C(OC=2)=CC(OC3(OC(COC(CC([O-])=O)=O)C(O)C(O)C(O)3))=C(OC)C=4))=O)) RXN-16140 CPD-17381 CPD-17389 C=CC(C)(C)C23(CC5(N(C(NC1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C15(C2(NC(=O)C(N(C(=O)C(O)=C1)2)=CC3(=CNC=N3))[NH]C4(C=CC=CC=45)) RXN-13921 CPD-14930 CPD-14942 COC1(=C(OC2(C=C(O)C=C(O)C(C(=O)1)=2))C3(=CC(O)=C(O)C(O)=C3)) COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(=CC(O)=C(O)C(O)=C3))) RXN-8264 CPD-520 CPD-8006 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C(C4(OC(OC1(=CC2(OC(=C(C(C(C(=C1)O)=2)=O)[O-])C3(C=C(C(=CC=3)O)O))))C(C(C4O)O)O))O RXN-16978 CPD-18296 CPD-18297 CN4(C(=O)C1(C(=CC=CC=1)NC(=O)C3(OC(C2(=CC=CC=C2))3)4)) C1(C=CC(=CC=1)C2(=C([O-])C(=O)NC3(C2=CC=CC=3))) RXN-7650 NARINGENIN-CMPD CPD-431 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) RXN-14869 CPD-15799 CPD-15801 COC1(=CC(=CC=C1O)CC2(C3(C=C(C(=CC(CC[N+]2)=3)OC)O))) COC1(=CC(=CC=C1O)CC2(C3(C=C(C(=CC(CC[N+]2)=3)OC)OC))) RXN66-24 CPD-8621 CPD-8620 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)CC(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)CC(=O)CC3)))CC4)))C RXN-8764 CPD-9047 CPD-9043 CC8(C5(=[N+]7([Co--]13(N6(C(C(C(C(=CC2(C(C(CCC(=O)[O-])=C([N+]1=2)CC4(C(=C(CCC(=O)[O-])C(N34)=C5)CC([O-])=O)C)(CC(=O)[O-])C))6)CCC([O-])=O)(CC(=O)[O-])C)C7=C(CC(=O)[O-])8)))))CCC(=O)[O-] CC8(CCC([O-])=O)(C(CC([O-])=O)=C5([N+]2(=C(CC1(C(CCC([O-])=O)=C(CC(=O)[O-])C3(C)([N+]=1[Co--]72([N+]4(C(C3)=C(C(C)(CC([O-])=O)C=4C=C6(C(C(C5(C)N67)(C)CC([O-])=O)CCC(=O)[O-]))CCC([O-])=O)))))8))) RXN-17613 CPD-19043 CPD-19044 CC(C)(C)OCO CC(C)(C)O[CH]=O RXN-15114 CPD-16003 CPD-16004 CCCC=CC=CCCCCCCCCC([O-])=O CCCC=CC=CCCCCCCCCCO RXN-10832 CPD-11743 CPD-10011 C([O-])(=O)C(=O)CC[PH]([O-])=O C([O-])(=O)C([N+])CC[PH](=O)[O-] RXN-13453 DAPHNIN CPD-14427 C2(C=C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)=C3(OC(=O)C=CC=23)) C2(C=CC1(=CC=C(C(=C1O2)O)O))(=O) RXN-14011 CPD-14849 CPD-15021 C(O)C1(OC(C(O)C(O)C(O)1)OC2(C(O)C(O)C(CO)OC2OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O))) CC6(OC(OC5(=CC2(=C(C(=O)C(=C(C1(=CC(O)=C(O)C=C1))O2)OC3(OC(C(C(C3OC4(C(C(C(C(O4)CO)O)O)O))O)O)CO))C(=C5)O)))C(C(C6O)O)O) RXN-12313 CPD-10898 CPD-13247 C1(=C(C(O)=CC(=C1Cl)O)O) C1(C(C([O-])=CC(C=1Cl)=O)=O) DIHYDROOROT-RXN DI-H-OROTATE CARBAMYUL-L-ASPARTATE C1(C(=O)NC(=O)NC(C(=O)[O-])1) C(=O)([O-])CC(NC(N)=O)C([O-])=O RXN-8982 CPD-9424 CPD-9425 CCCC1(=[N+]CCCC1) CCCC1([N+]CCCC1) RXN-8739 P-NITROPHENOL P-BENZOQUINONE C1(C=C([O-])C=CC=1[N+](=O)[O-]) C1(=CC(=O)C=CC(=O)1) RXN-11389 CPD-12352 CPD-12356 CC(C)=CCC1(=CC=CC2(=C1C(=CN2)CC(NC)C(=O)[O-])) CC(CO)=C[CH]1(C(CC3(C2(C1=CC=CC=2NC=3)))[N+]C) RXN-9805 CPD-10514 910-EPOXY-18-HYDROXYSTEARATE CCCCCCCCC1(C(CCCCCCCC(=O)[O-])O1) C(CCCCCCCC1(C(CCCCCCCC(=O)[O-])O1))O RXN-10711 CPD-10546 INDOLE_ACETATE_AUXIN C1(NC2(C(C=1CC(=O)OC)=CC=CC=2)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-9496 CPD-10176 6-DEMETHYLSTERIGMATOCYSTIN C1(=CO[CH]2([CH]1C3(C(O2)=CC4(=C(C(O)=3)C(=O)C5(=C(C(=O)4)C=C([O-])C=C(O)5))))) C5(=C[CH]4(C3(=C(C=C(C2(C(C1(C(=CC=CC=1OC=23)O))=O))O)O[CH]4O5))) 4.1.1.74-RXN INDOLE_PYRUVATE INDOLE_ACETALDEHYDE C2(=C(C1(C=CC=CC=1N2))CC(=O)C(=O)[O-]) C(CC1(C2(=C(NC=1)C=CC=C2)))=O RXN-13868 CPD-7367 CPD-14874 [CH](=O)C1(=CC=C(O)C(N)=C1) CC(=O)NC(C([O-])=O)CSC1(=C(N)C(=O)C=C2(C1=NC3(C(O2)=CC=C([CH]=O)C=3))) RXN-17292 CPD-18691 CPD-18690 COC(=O)C1(C=CC(O)=CC=1) CC2(C(O)C(O)C(O)C(OC1(C=CC(C(OC)=O)=CC=1))O2) RXN-17129 CPD-465 CPD-18508 CC(=CCCC(=CCCC(=CC1(C(CCC=C(CCC=C(C)C)C)(C1COP(OP([O-])([O-])=O)([O-])=O)C))C)C)C CC(C)=CCCC(C)=CCCC(C)=CCC(O)C=C(C)CCC=C(C)CCC=C(C)C RXN-3183 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO C(CC2(C(=O)NC1(=C(O)C=CC=C12)))([O-])=O C(O)C1(C(O)C(O)C(C(O1)OC3(=CC=CC2(=C(NC(C(CC(=O)[O-])2)=O)3)))O) RXN3O-4113 CPD3O-4151 HYDRPHENYLAC-CPD C1(C(=CC=C(C=1)O)CCO) [CH](=O)CC1(C=CC(O)=CC=1) RXN-13479 CPD-14464 CPD-14467 CC1(C[N+](C)[CH]2(CC4(C3(=C([CH](C1)2)C=CC=C3NC=4)))) CC1(C[N+](C)[CH]2(CC4(C3(=C([CH](C(O)1)2)C=CC=C3NC=4)))) RXN66-320 ZYMOSTEROL 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]1(CC[CH]3(C(C)1CC[CH]2(C4(C)([CH](CC=C23)CC(O)CC4)))) RXN-16311 CPD-17570 CPD-17572 C1(C(=N([O-])=O)C(C(CC1=[N+](O)[O-])=N(=O)[O-])=O) C1(C(=N([O-])=O)C(C(CC1[N+](=O)[O-])=N(=O)[O-])=O) RXN-13344 CPD-14320 CPD-14323 C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC=C5))))) C2(O)(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC=C5))))) RXN-10066 AICAR PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O1)N2(C=NC(C(=O)N)=C(N)2)) C(OP([O-])(=O)[O-])C2(C(O)C(O)C(N1(C=NC(C(=O)N)=C(NC=O)1))O2) RXN-12694 CPD-13684 CPD-323 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-16901 CPD-18229 CPD-18230 C1(N(C(N)=O)C(=N)NC1CC(O)CCCC([N+])C([N+])C([O-])=O) CC(C)C(C([O-])=O)NC(=O)C(C)NC(=O)C(N)C([N+])CCCC(O)CC1(NC(=N)N(C(N)=O)C1) 1.3.1.73-RXN 17-O-ACETYLNORAJMALINE 12-DIHYDROVOMILENINE CCC4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) RXN-16443 CPD-17660 CPD-17661 CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)CC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)CC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CC(O)C2(C)C)=O)C) RXN-10679 CPD-11481 CPD-9985 C([N+]CCCCNC(=O)CC(C([O-])=O)(O)CC(=O)NCCCC[N+]CCCNC(C1(C=CC(O)=C(O)C=1))=O)CC[N+] C([N+]CCCCNC(=O)CC(C([O-])=O)(O)CC(=O)NCCCC[N+]CCCNC(C1(C=CC(O)=C(O)C=1))=O)CCNC(C2(C=CC(O)=C(O)C=2))=O N-CARBAMOYLPUTRESCINE-AMIDASE-RXN CPD-597 PUTRESCINE C(CCCNC(N)=O)[N+] C([N+])CCC[N+] RXN-7985 CPD1F-131 CPD1F-130 CC(=CC=CC=C(C=CC=C(C=CC12(C(CC(CC1(C)O2)O)(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C CC(C=CC=C(C=CC1(C(C)(C)CC(CC=1C)O))C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC(C)(C)2)O)C))C)C RXN-15646 CPD-825 CPD-592 C(CC[CH]=O)NC(N)=[N+] C([O-])(=O)CCCNC(=[N+])N 1.1.1.273-RXN 10-DEOXYSARPAGINE VELLOSIMINE C[CH]=C5([CH]4([CH](CO)[CH]3(N([CH](C2(NC1(C(=CC=CC=1)C=2C3)))C4)C5))) C[CH]=C5(CN1([CH]4(C[CH]([CH]([CH]=O)[CH]1CC3(=C(NC2(=C(C=CC=C2)3))4))5))) RXN-8170 CPD-7138 CPD-7714 C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) C(C6(OC(OC1(=CC(=CC2([O+]=C(C(=CC1=2)OC3(OC(C(C(C3O)O)O)COC(C=CC4(C=CC(=CC=4)O))=O))C5(=CC(=C(C=C5)O)O)))[O-]))C(C(C6O)O)O))O RXN-9320 CPD-9941 CPD-9940 CC1(=NC=CC2(=C1NC3(C=C(O)C=CC2=3))) CC1(=NC=CC2(=C1NC3(C=C(OC)C=CC2=3))) RXN-8339 S2O3 SO3 O=S(=O)([O-])S [O-]S([O-])=O RXN-14545 CPD-15420 CPD-15419 CC(C)=CCC1(C(O)=CC=C(C=1)C(NC2(C(=O)OC4(=C(C([O-])=2)C=CC(OC3(OC(C)(C)C(O)C(O)C(O)3))=C(C)4)))=O) CC(C)=CCC1(C(O)=CC=C(C=1)C(NC2(C(=O)OC4(=C(C([O-])=2)C=CC(OC3(OC(C)(C)C(OC)C(O)C(O)3))=C(C)4)))=O) RXN-1103 COUMARATE CPD-676 C(=O)([O-])C=CC1(=CC=C(O)C=C1) C([O-])(=O)C=CC1(C=C(O)C(O)=CC=1) RXN-14178 CPD-14808 CPD-365 C1(C(C(C(C(C1O)O)=O)O)O)O C1(O)(C(O)C(O)C(=O)C(O)C(O)1) RXN-11582 CPD-12570 CPD-12571 C1(C(O)=C(O)C(O)=CC=1C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) COC1(C=C(C=C(O)C(O)=1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) THIAZOLSYN3-RXN THZ THZ-P CC1(N=CSC(CCO)=1) CC1(N=CSC(CCOP([O-])(=O)[O-])=1) RXN-13879 24R-24-METHYLCYCLOARTA-825-DIEN-3-BET CPD-14889 C=C(C)C(C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) C=C(C)C(C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) RXN-9235 CPD-9869 CPD-9871 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C)C)C 2.1.1.5-RXN BETAINE DIMETHYL-GLYCINE C[N+](C)(CC([O-])=O)C C[N+](CC([O-])=O)C 5.4.99.14-RXN CPD-10823 CPD-10824 CC1(CC([O-])=O)(C=CC(=O)O1) CC1(=CC(=O)OC(CC(=O)[O-])1) RXN-15733 CPD-16953 CPD-16954 CC2(C(C(C)O)=NC1(C(=O)NC(N)=NC=1N2)) CC2(C(C(C)OP(=O)([O-])OP(=O)([O-])[O-])=NC1(C(=O)NC(N)=NC=1N2)) RXN-3585 CPD-3424 CPD-3425 C(C1(OC(C(O)C(O)C1O)OC2(C=CC3(=C(C=2)OC=C(C3=O)C4(C=CC(=CC=4)O)))))O C2(=C(C(C3(C=CC(OC1(C(C(O)C(C(COC(CC([O-])=O)=O)O1)O)O))=CC(O2)=3))=O)C4(C=CC(O)=CC=4)) RXN-10093 CPD-10856 CPD-10854 CC1(C(O)C(O)C(Cl)=CC(Cl)=1) CC1(=C(O)C(O)=C(Cl)C=C(Cl)1) RXN-10940 MI-HEXAKISPHOSPHATE MI-PENTAKISPHOSPHATE C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) RXN0-6732 CPD0-1068 CPD0-2479 CP([O-])(=O)O CP([O-])(=O)OC1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])[O-])([O-])=O)O)O) RXN-17174 CPD-18560 CPD-18558 CN3(C(=O)CNC(=O)C(NC(=O)C2(N=C1(C=CC=CC1=CC(O)=2)))CSC(=O)C(CS)N(C)C(=O)C(CS)N(C)C(=O)CNC(=O)C(CSC(=O)C(CS)N(C)C(=O)C3CS)NC(=O)C5(=NC4(=CC=CC=C4C=C(O)5))) CN3(C(=O)CNC(=O)C(NC(=O)C2(N=C1(C=CC=CC1=CC(O)=2)))CSC(=O)C(CSC)N(C)C(=O)C(CS)N(C)C(=O)CNC(=O)C(CSC(=O)C(CSC)N(C)C(=O)C3CS)NC(=O)C5(=NC4(=CC=CC=C4C=C(O)5))) RXN-15482 CPD-16723 CPD-16724 C(O)C1(=CC(O)C2(OC(C(=O)1)2)) C(O)C1(=CC(=O)C2(OC(C(=O)1)2)) RXN-17352 CONIFERYL-ALCOHOL CPD-18761 COC1(=CC(C=CCO)=CC=C(O)1) COC1(=CC(=CCCO)C=CC(=O)1) RXN-11435 CPD-12405 CPD-12406 CSCCCCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO CSCCCCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO SUCROSEPHOSPHO-RXN SUCROSE CPD-15716 C(C2(OC(OC1(OC(CO)C(C(O)1)O)CO)C(C(O)C2O)O))O C(C2(OC(OC1(OC(C(O)C(C1O)O)COP([O-])(=O)[O-]))(C(O)C(O)2)CO))O RXN-14506 5-P-BETA-D-RIBOSYL-AMINE CPD-15380 C(OP([O-])(=O)[O-])C1(C(O)C(O)C([N+])O1) C(O)C1(=CN=C(C(=C(CO)1)O)CO) RXN-13154 CPD0-2477 CPD-14149 CCCC1(C=CC=C(O)C(O)=1) CCCC(=O)C=CC=C(O)C(=O)[O-] RXN-13101 CPD-12609 CPD-14114 C3(C(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=CC=C(C=3)O) C3(C(C1(C(C2(=CC=C(C=C(OC1)2)O))O))=CC=C(C=3)O) RXN-13791 CPD-14812 CPD-14813 C=CC3(C(OC=C(C(=O)OC)C(C[CH]2([N+]CCC1(=CC(OC)=C(O)C=C12)))3)OC4(OC(CO)C(O)C(O)C(O)4)) C=CC3(C(OC=C(C(=O)OC)C(C[CH]2([N+]CCC1(=CC(OC)=C(O)C=C12)))3)O) RXN-13977 CPD-14969 CPD-14993 COC1(=CC(=CC=C(O)1)C3(OC4(C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=C(O)C=C(O)C=4))) COC1(=CC(=CC=C(O)1)C2(OC5(C(C(=O)C=2OC4(OC(C(OC(=O)C=CC3(C=CC(O)=CC=3))C(O)C(O)4)CO))=C(O)C=C(O)C=5))) RXN-12062 CPD-13026 CPD-13027 C2(NC1(C=CC=CC=1C(CC(NO)C(=O)[O-])=2)) C2(NC1(C=CC=CC=1C(CC(N(O)O)C(=O)[O-])=2)) RXN-15435 CPD-16644 CPD-16678 CC1(=C(C(=O)[O-])C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)OC))=O)))O) CC1(=C(C([O-])=O)C(OC)=CC2(C1=C(O)C3(=C(C=2)C(=O)C4(=C(C(=O)3)C(O)=CC(OC)=C4)))) RXN-13520 CPD-14501 CPD-14508 C=C1(CC24(CC(O)1CCC(C3(C(CC2)C(C(O)=O)(C)CCC3)C)4)) C=C1(CC25(CC(O)1CCC(C4(C(CC2)C(C(OC3(OC(CO)C(O)C(O)C(O)3))=O)(C)CCC4)C)5)) L-GULONOLACTONE-OXIDASE-RXN L-GULONO-1-4-LACTONE CPD-329 C(C([CH]1(C(C(C(O1)=O)O)O))O)O C(C(O)[CH]1(OC(=O)C(O)C(=O)1))O RXN-1444 CPD-1863 CPD-1881 C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)) C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])[S-]) RXN-8015 CPD-7398 CPD-7399 C1(=NC(N)=NC(N)=N1)(N) C1(=NC(N)=NC(N1)=O)(N) DEOXYINOPHOSPHOR-RXN DEOXYINOSINE DEOXY-D-RIBOSE-1-PHOSPHATE C(O)C1(OC(CC(O)1)N3(C=NC2(=C(O)N=CN=C23))) C1(C(O)C(CO)OC1OP(=O)([O-])[O-]) RXN-8486 DOPAMINE CPD-8659 C(CC1(C=C(C(=CC=1)O)O))[N+] C(N=CC=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))CC2(C=C(C(=CC=2)O)O) RXN-15381 CPD-16610 CPD-16611 C=CC3(CC[CH]2(C1(CCC(O)C(C)([CH]1CCC2=C3)C)C))C C=CC2(CCC3(O)(C1(CCC(C(C)(C)[CH]1CCC(=C2)3)O)C))C RXN-7693 CPD-7032 CPD-7031 CC(CCO)C CC(C)C[CH]=O RXN1F-170 CPD1F-140 CPD1F-139 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-12881 CPD-13921 CPD-13922 C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)CO)C))C C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)C=O)C))C 2.4.1.156-RXN CPD-165 5-O-INDOL-3-YLACETYL-MYO-ETCETERA C3(=C(CC(=O)OC1(C(O)C(O)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C3(C=CC4(NC=C(CC(=O)OC2(C(O)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)2))C(C=3)=4)) RXN-15141 CPD-15408 CPD-16051 C=C(Cl)C(=O)[O-] CC(Cl)(O)C(=O)[O-] CYCLOEUCALENOL-CYCLOISOMERASE-RXN CYCLOEUCALENOL OBTUSIFOLIOL CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) 4.1.1.75-RXN CPD-824 CPD-825 C(C(CCCNC(N)=[N+])=O)(=O)[O-] C(CC[CH]=O)NC(N)=[N+] 3-5-XYLENOL-METHYLHYDROXYLASE-RXN CPD-112 3-OH-BENZYL-ALCOHOL CC1(=CC=CC(=C1)O) C(C1(C=CC=C(C=1)O))O RXN-15922 CPD-17150 CPD-17152 CCC(CC(C)C(=O)C2(C(=O)NC(CC1(C=CC(O)=CC=1))C([O-])=2))C CCC(CC(C)C(=O)C2(C(=O)NC(C(O)C1(C=CC(O)=CC=1))C([O-])=2))C RXN-8213 CPD-7907 CPD-7903 CC2(CC(=O)N)(C1(=CC5(NC(C=C4(N=C(C=C3(NC(=CC(=N1)C(CCC(=O)[O-])2)C(C)(CC(=O)[O-])C(CCC(=O)[O-])3))C(CC(=O)[O-])=C(CCC(=O)[O-])4))=C(CCC(=O)[O-])C(CC(=O)[O-])=5))) CC2(CC(=O)N)(C(CCC(=O)[O-])C8(N3([Fe--]46([N+]1(C(C(CCC([O-])=O)=C(CC(=O)[O-])C=1C=C23)=CC5(=C(CCC(=O)[O-])C(CC([O-])=O)=C(N45)C=C7(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C(=[N+]67)C=8))))))) 1.14.12.15-RXN TEREPHTHALATE CPD-1943 C(C1(C=CC(=CC=1)C([O-])=O))([O-])=O C(=O)([O-])C1(O)(C=CC(=CC(O)1)C(=O)[O-]) RXN-16777 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-18091 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC=C(O)C=5) RXN-14422 CPD-11941 CPD-6994 C1(C=C(C(O)=CC=1C2(OC3(C(C(C2)O)=C(O)C=C(O)C=3)))O) C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) RXN-17050 CPD-18424 CPD-18423 CC2(C(O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) ADENODEAMIN-RXN ADENOSINE INOSINE C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(N)=NC=NC=23))) C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) RXN-16931 CPD-18249 CPD-18245 CC6(OC5(C(=C(O)C4(C(O)=C(C3(C(=O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(=O)C(OC)=3))))C(OC)=C(O)C=4C=5))C(=O)C=6)) CC6(OC5(C(=C(O)C4(C(=O)C(C3(C(=O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(=O)C(OC)=3))))=C(OC)C(=O)C=4C=5))C(=O)C=6)) THIAMIN-PYROPHOSPHOKINASE-RXN THIAMINE THIAMINE-PYROPHOSPHATE CC1([N+](=CSC(CCO)=1)CC2(C=NC(C)=NC(N)=2)) CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) RXN-10032 CPD-10792 DEHYDROQUINATE CC(=O)C(O)C(O)CC([N+])C([O-])=O C1(C(O)C(O)C(=O)CC(O)(C([O-])=O)1) 3.7.1.9-RXN HYDROXYMUCONATE-SALD OXOPENTENOATE [CH](=O)C=CC=C(O)C(=O)[O-] C=CCC(=O)C(=O)[O-] CHLOROMALERED-RXN 2-CHLOROMALEYLACETATE CPD-294 C([O-])(=O)C(Cl)=CC(=O)CC(=O)[O-] C(=CC(=O)[O-])C(=O)CC([O-])=O BTUR2-RXN COBINAMIDE ADENOSYLCOBINAMIDE CC(O)CNC(=O)CCC5(C)(C(CC(=O)N)[CH]7(C8(C)(C(C)(CC(N)=O)C(CCC(N)=O)C1(=[N+]([Co---]26([N+]4(C(=CC3(C(CCC(N)=O)C(C)(CC(N)=O)C(=C(C)1)[N+]2=3))C(C)(C)C(CCC(N)=O)C=4C(C)=C5N67)))8)))) C[CH](CNC(CCC4(C8(N3([Co--]17([N+]5(C(=C(C)C2(=[N+]1C(C(C2CCC(N)=O)(CC(=O)N)C)(C)[CH]3C(CC(=O)N)4))C(C(CCC(=O)N)C=5C=C6(C(C)(C)C(CCC(=O)N)C(=[N+]67)C=8C))(CC(=O)N)C))CC9(OC(C(O)C(O)9)N%11(C=NC%10(=C(N)N=CN=C%10%11))))))C)=O)O RXN-14873 CPD-15800 CPD-15742 COC3(=C(OC)C=CC(CC1(NC=CC2(C1=CC(=C(OC)C=2)OC)))=C3) COC3(=C(OC)C=CC(CC1(=NC=CC2(=C1C=C(C(OC)=C2)OC)))=C3) RXN-90 SINAPYL-ALCOHOL CPD-63 COC1(C=C(C=CCO)C=C(OC)C(O)=1) COC1(=CC(=CC(=C1OC2(C(C(C(C(O2)CO)O)O)O))OC)C=CCO) RXN-13209 CPD-14185 CPD-14186 C(O)C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(O)C(OC1(C(O)C(O)C(CO)O1))2))O3) CC(=O)NC1(C(OC(CO)C(O)C(O)1)OC4(C(C(OC3(C(C([N+])CC([N+])C(OC2(OC(CO)C(O)C(O)C([N+])2))3)O))OC4CO)O)) RXN-16092 CPD-17341 CPD-17342 CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C=C1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) STROMBINE-DEHYDROGENASE-RXN CPD-312 GLY CC([N+]CC(=O)[O-])C(=O)[O-] C([N+])C([O-])=O RXN-9047 CPD-9524 CPD-9525 CC(C3(=C(C(=C2(C1(=C(C=C(C=C1OC2)C)3)))O)O))C CC(C2(=C(C(=C(C1(=C(C=C(C=C1O)C)2))C=O)O)O))C RXN66-493 CPD66-55 CPD66-56 CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)[O-] CCCCCC(O)C(O)C=CC=CC=CC=CC(O)CCCC(=O)[O-] RXN-6268 BETAINE-ALDEHYDE-HYDRATE BETAINE_ALDEHYDE C[N+](C)(CC(O)O)C C[N+](C)(C[CH]=O)C ISOCHORSYN-RXN CHORISMATE ISOCHORISMATE C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) C=C(C(=O)[O-])OC1(C=CC=C(C1O)C([O-])=O) RXN-15522 CPD-520 334578-HEXAHYDROXYFLAVONE C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C1(C=C(C(=CC=1C3(=C(C(C2(=C(C=C(C(=C2O3)O)O)O))=O)[O-]))O)O) RXN-9459 CPD-10116 CPD-10117 CC(=CCOP([O-])(=O)OP([O-])(=O)[O-])CCC1(C)(C(C)CC=C2(C(C)(C)CCCC12)) CC(=CCO)CCC1(C)(C(C)CC=C2(C(C)(C)CCCC12)) RXN-13385 CPD-13955 CPD-14355 CC8(C(OC2(OC(C)C(O)C(OC1(OC(C)C(O)C(O)C1))C2))=CC7(C(=C(O)C6(C(=O)C(OC5(OC(C)C(O)C(OC4(OC(C)C(O)C(OC3(OC(C)C(O)C(O)(C)C3))C4))C5))[CH](C(OC)C(=O)C(O)C(O)C)CC=6C=7))C(O)=8)) CC8(C(OC2(OC(C)C(O)C(OC1(OC(C)C(O)C(O)C1))C2))=CC7(C(=C(O)C6(C(=O)C(OC5(OC(C)C(O)C(OC4(OC(C)C(O)C(OC3(OC(C)C(O)C(O)(C)C3))C4))C5))[CH](C(OC)C(=O)C(O)C(=O)C)CC=6C=7))C(O)=8)) RXN-13880 CPD-14889 CPD-14891 C=C(C)C(C)CCC(C)[CH]3(CCC4(C)(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) C=C(C)C(C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) RXN-11907 CPD-12884 CPD-4721 C=C(C2(CC1(C(CC(C=C1C)O)C)CC2))C C=C(C2(CC1(C(CC(C=C1C)=O)C)CC2))C RXN-14319 3-4-DIHYDROXYBENZOATE 3-HEXAPRENYL-45-DIHYDROXYBENZOATE C(C1(C=C(C(=CC=1)O)O))(=O)[O-] CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C RXN-12241 5-METHYLTHIOINOSINE CPD-444 CSCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) CSCC1(OC(OP([O-])(=O)[O-])C(C1O)O) 4-HYDROXYBUTYRATE-DEHYDROGENASE-RXN 4-HYDROXY-BUTYRATE SUCC-S-ALD C(CCC([O-])=O)O C([CH]=O)CC(=O)[O-] PYRUVATE-CARBOXYLASE-RXN HCO3 OXALACETIC_ACID C([O-])(=O)O C(C([O-])=O)C(=O)C([O-])=O RXN-8195 CPD-7856 CPD-7854 CC(C=CC=C(C=CC1(C(CC=CC=1C)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C=CCC2(C)C)C) CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(=CCC2(C)C)O)C) RXN-12657 CPD-13626 CPD-13627 CC2(C)(CC(C1(CC=C(CO)CC1))=CCC2) CC2(C)(CC(C1(CC=C(C=O)CC1))=CCC2) RXN-11262 CPD-12214 CPD-11667 COC1(=CC(=CC=C(O)1)C=CC(=O)NCCCN(C(C=CC2(C=C(OC)C(O)=CC=2))=O)CCCCNC(=O)C=CC3(=CC=C(O)C(=C3)OC)) COC1(C(O)=C(O)C=C(C=1)C=CC(=O)NCCCCN(CCCNC(C=CC2(C=C(O)C(O)=C(OC)C=2))=O)C(=O)C=CC3(C=C(O)C(O)=C(OC)C=3)) RXN-715 CPD-713 CPD-714 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-11925 CPD-12865 CPD-12866 CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(CO)(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C([CH]=O)(C)C(O)CCC2(CC12CCC(C)34)5)))) RXN-5762 CPD-5601 CPD-5602 C[N+]CCO C[N+](C)CCO RXN-10730 CPD-11554 CPD-11566 CC2(C=C(O)C=C(O)C(C(CC1(=CC([O-])=CC(=O)O1))=O)=2) CC2(C=C(O)C=C1(OC(CC(=O)CC(=O)[O-])=CC(=O)C1=2)) RXN0-6491 DI-H-OROTATE OROTATE C1(C(=O)NC(=O)NC(C(=O)[O-])1) C1(=C(C([O-])=O)NC(NC(=O)1)=O) RXN-9203 CPD-9779 CPD-9773 C[N+]1(CCCC1CC(CC([O-])=O)=O) C[N+]1(CCCC1CC(CC(OC)=O)=O) RXN-8707 TRYPTAMINE SEROTONIN C([N+])CC2(=CNC1(=C(C=CC=C1)2)) C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) RXN-16265 CPD-17536 CPD-17552 C(=O)([O-])C(=O)CC1(C2(OC(C(O)CC1)2)) C(=O)([O-])C(=O)C=C1(C2(OC(C(O)CC1)2)) RXN-15685 CPD-17050 CPD-17051 C(O)C23(SSC(CC1(=CC=CC=C1))(NC(=O)2)C(=O)N3) C(O)C14(SSC2(CC3([CH](N(C(=O)1)2)C(O)C=CC=3))C(=O)N4) 6-ENDO-HYDROXYCINEOLE-DEHYDROGENASE-RXN CPD-791 CPD-790 CC1(C2(C(CC(O1)(CC2)C)O))C CC2(C)(OC1(C)(CCC(CC(=O)1)2)) RXN-7142 CPD-6641 CPD-6642 C3(C=C(C2(C(=O)C1(C(O)=CC([O-])=CC=1OC=2)))C(O)=CC(O)=3) CC(C)=CCC3(=C([O-])C=C2(C(C(=O)C(C1(C(O)=CC(O)=CC=1))=CO2)=C(O)3)) RXN-2205 2-OXO-5-METHYLTHIOPENTANOIC-ACID HOMOMETHIONINE CSCCCC(=O)C(=O)[O-] CSCCCC(C([O-])=O)[N+] DEOXYGLUCONOKIN-RXN 2-DEHYDRO-3-DEOXY-D-GLUCONATE 2-KETO-3-DEOXY-6-P-GLUCONATE C(=O)([O-])C(=O)CC(O)C(O)CO C(=O)([O-])C(=O)CC(O)C(O)COP([O-])(=O)[O-] RXN-12001 CPD-12937 CPD-12930 CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C([O-])=O CC(C=CC=C(C=CC=C(C([O-])=O)C)C)=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCCC(C)=1) RXN-4822 N-ACETYL-L-2-AMINO-6-OXO-PIMELATE CPD-1771 CC(=O)NC(CCCC(=O)C(=O)[O-])C(=O)[O-] CC(=O)NC(CCCC([N+])C(=O)[O-])C(=O)[O-] 1.14.13.91-RXN 10-DEOXYSARPAGINE CPD-4243 C[CH]=C5([CH]4([CH](CO)[CH]3(N([CH](C2(NC1(C(=CC=CC=1)C=2C3)))C4)C5))) C[CH]=C5(CN1([CH]4(C[CH]([CH](CO)[CH]1CC3(=C(NC2(C(=CC(O)=CC=2)3))4))5))) RXN-9619 CPD-10256 CPD-10257 C=CCC=CCC=CCCCCCCCC1(=CC(O)=CC(O)=C1) C=CCC=CCC=CCCCCCCCC1(C=C(O)C=C(OC)C=1) RXN-11328 KDO-LIPID-IVA CPD-12286 CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C3))OP([O-])([O-])=O)) CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(OP(=O)([O-])[O-])C3))OP([O-])([O-])=O)) RXN-9884 CPD-10626 CPD-10631 C1(C(=C(Cl)C=C(O)C(O)=1)Cl) C([O-])(=O)C=CC(=C(Cl)C([O-])=O)Cl RXN-15331 CPD-16537 CPD-16538 C(O)C7(C(O)C(O)C(O)C(OC6(=C4(C([O+]=C(C(OC2(OC(C(O)C(O)C(OC1(OCC(O)C(O)C(O)1))2)COC(C=CC3(C=CC(O)=CC=3))=O))=C4)C5(=CC(O)=C(O)C=C5))=CC(O)=C6)))O7) C(OC(=O)CC(=O)O)C7(C(O)C(O)C(O)C(OC6(=C4(C([O+]=C(C(OC2(OC(C(O)C(O)C(OC1(OCC(O)C(O)C(O)1))2)COC(C=CC3(C=CC(O)=CC=3))=O))=C4)C5(=CC(O)=C(O)C=C5))=CC(O)=C6)))O7) RXN-15364 CPD-7673 CPD-16584 C(CC([O-])=O)S C(=O)(CCS(=O)[O-])[O-] RIBONUCLEOSIDE-DIP-REDUCTII-RXN DCDP CDP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(=O)([O-])[O-])([O-])=O C(C2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))OP(OP([O-])([O-])=O)([O-])=O RXN-9229 CPD-9861 CPD-9955 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(O)=C(OC)C(OC)=C(O)C(C)=1) RXN-9374 2-3-DIHYDROXYBENZOATE CPD-9984 C(C1(=CC=CC(=C1O)O))([O-])=O CC1(C(C(=O)OC(C)C(C(=O)OC(C)C(C(=O)O1)NC(CNC(C2(C=CC=C(C=2O)O))=O)=O)NC(CNC(C3(C=CC=C(C=3O)O))=O)=O)NC(CNC(C4(C=CC=C(C=4O)O))=O)=O) RXN-8296 CPD-2188 CPD-8075 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O RXN-8857 BACCATIN-III CPD-12845 CC3(C(O)CC2(O)(C(OC(C1(C=CC=CC=1))=O)[CH]4(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)2)=3)C(O)CC5(OCC(OC(=O)C)45)))) CC4(C(OC(CC([N+])C1(C=CC=CC=1))=O)CC3(O)(C(OC(C2(C=CC=CC=2))=O)[CH]5(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)3)=4)C(O)CC6(OCC(OC(=O)C)56)))) RXN-12789 CPD-4143 CPD-13793 CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-8449 CPD1F-437 RUTIN C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) CC1(C(O)C(O)C(O)C(O1)OCC2(C(O)C(O)C(O)C(O2)OC4(=C(C3(C=C(O)C(O)=CC=3))OC5(=C(C(=O)4)C(O)=CC(O)=C5)))) PUTRESCINE-N-METHYLTRANSFERASE-RXN PUTRESCINE CPD-394 C([N+])CCC[N+] C[N+]CCCC[N+] RXN-9859 CPD-10609 CPD-9151 C1(=CC(O)C(O)C(=C1)Cl) C1(C=C(C(=C(C=1)Cl)O)O) PYRIDOXINE-4-OXIDASE-RXN PYRIDOXINE PYRIDOXAL CC1(=NC=C(C(=C1O)CO)CO) CC1(N=CC(=C(C=1O)C=O)CO) 1.1.1.39-RXN MAL CARBON-DIOXIDE C(=O)([O-])CC(O)C([O-])=O C(=O)=O RXN-9054 CPD-9539 CPD-9531 COC1(C=CC(=CC=1O)C3(=COC2(=C(C=CC(O)=C2)C3=O))) COC1(C=C(C(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O)))O) RXN-16716 CPD-18030 CPD-16513 CC3(=CC4(C[CH]5(C2(NC(CC1(=C(O)C(C)=C(OC)C(O)=C12))C(O)N(C(CNC(=O)C(NC([R])=O)C)C(C(O)=C(OC)3)=4)5)))) CC3(C(=O)C4(C[CH]5(C2(N(C)C(CC1(C(=O)C(C)=C(OC)C(=O)C=12))C(C#N)N(C(CNC(=O)C(=O)C)C(C(=O)C(OC)=3)=4)5)))) CYANIDE-HYDRATASE-RXN FORMAMIDE HCN C(N)=O C#N RXN-15066 CPD-8343 1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE CCCCCCCCCCCCCCCC(OCC(O)COP([O-])(=O)OCC[N+](C)(C)C)=O CCCCCCCCCCCCCCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O RXN-7242 CPD-6741 CPD-6742 C1(O)(C(OP(=O)([O-])[O-])C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) RXN-8525 CPD-8715 CPD-8716 CC(C3(CCC2(C1(C(C(CCC1)(C(O)O)C)CCC=2C=3)C)))C CC(C3(CCC2(C1(C(C(CCC1)(C=O)C)CCC=2C=3)C)))C RXN-15809 CPD-17068 CPD-17070 CC4(C(CCC(=O)[O-])=C8(N5([Fe--]26([N+]1(C(C(CCC([O-])=O)=C(C)C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC7(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=CC=45)[N+]6=7)))=C8))))) CC1(=C8(C=C4(C(C)=C(CCC([O-])=O)C5(C=C3(C(CCC([O-])=O)=C(C)C2(=CC7(C(CCC(=O)[O-])=C(C)C6(=CC(=C(CCC([O-])=O)1)N([Fe--](N23)([N+]4=5)[N+]6=7)8)))))))) RXN-8962 CPD-9006 CPD-9411 C=C(C)C1(CCC(C)=CCCC(C)=CC1) CC1(=CCCC(C)=CCC(C(CO)=C)CC1) RXN-8915 CPD-9300 CPD-9280 CCSCC([N+])C(=O)[O-] CCS(=O)CC([N+])C([O-])=O RXN-11728 CPD-12693 CPD-12694 C(S(=O)(=O)[O-])C(O)CO C(S(=O)(=O)[O-])C(=O)CO RXN-16367 CPD-17610 CPD-17604 C(OC(=O)C=CC1(C=CC(O)=CC=1))C=CC2(C=CC(O)=CC=2) C=C[CH](C1(C=CC(O)=CC=1))C=CC2(=CC=C(O)C=C2) RXN-11006 PUTRESCINE CPD-11963 C([N+])CCC[N+] C(NO)CCC[N+] RXN-1405 TRYPTAMINE N-HYDROXYL-TRYPTAMINE C([N+])CC2(=CNC1(=C(C=CC=C1)2)) C2(C=C1(C(=CNC1=CC=2)CCNO)) SEDOHEPTULOSE-BISPHOSPHATASE-RXN D-SEDOHEPTULOSE-1-7-P2 D-SEDOHEPTULOSE-7-P C(OP(=O)([O-])[O-])C(O)C(O)C(O)C(O)C(COP([O-])(=O)[O-])=O C(O)C(C(O)C(C(O)C(COP(=O)([O-])[O-])O)O)=O RXN-17182 CPD-18574 CPD-18575 COC2(=CC(O)=CC(C1(C=CC=CC=1))=C2) COC2(=C(O)C(O)=CC(C1(C=CC=CC=1))=C2) RXN-17485 DIVINYLCHLOROPHYLLIDE-A DIVINYL-PROTOCHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)=C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) MANNONDEHYDRAT-RXN D-MANNONATE 2-DEHYDRO-3-DEOXY-D-GLUCONATE C(O)C(C(O)C(O)C(C([O-])=O)O)O C(=O)([O-])C(=O)CC(O)C(O)CO RXN-15594 CPD-16828 CPD-16829 CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(O)(CO)C2=C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(O)(COC)C2=C3))) RXN-15576 CPD-16803 CPD-16804 C1(O)(=NC(=O)C(O)=CC(=O)1) C(=O)([O-])C(=O)CC(=O)C(=O)N RXN-14496 CPD-7864 CPD-15371 C(O)C6(OC(OC2(C(O)=C(OC1(C(O)C(O)C(O)C(CO)O1))C=C(C=2)C4(C(OC3(C(O)C(O)C(O)C(COC(CC(=O)[O-])=O)O3))=CC5(C([O+]=4)=CC([O-])=CC([O-])=5))))C(O)C(O)C(O)6) C(O)C1(OC(C(O)C(O)C(O)1)OC5(=C(O)C(=CC(C4(=[O+]C2(=C(C([O-])=CC([O-])=C2)C=C(OC3(OC(COC(CC([O-])=O)=O)C(O)C(O)C(O)3))4)))=C5)OC6(OC(C(O)C(O)C(O)6)COC(=O)C=CC7(C=CC(O)=CC=7)))) RXN-9171 CPD-9735 CPD-9736 C=C1(CC(C(C([O-])=O)=O)1) C=C1(C(C(O)(C(=O)[O-])CC([O-])=O)C1) RXN-13918 CPD-14936 CPD-14941 COC1(C=C(C=C(OC)C(OC)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C(O)=2)=3))) COC1(C=C(C=C(OC)C(OC)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C(OC)=2)=3))) RXN-16941 CPD-18264 CPD-18258 CC(C(SCCNC(=O)CCNC(C(O)C(C)(C)COP(=O)([O-])OCC(N[a C([R])C(=O)NC(C(NC(C(O)CC(O)C([N+])C(O)C(O)C(=O)NC(C(=O)N)CNC(N)=O)CO)=O)CC(=O)N TOLUENE-SIDE-CHAIN-MONOOXYGENASE-RXN TOLUENE BENZYL-ALCOHOL CC1(C=CC=CC=1) C(C1(C=CC=CC=1))O RXN-11775 CPD-12745 CPD-12751 CC(=CCOP([O-])(=O)OP([O-])(=O)[O-])CCC1(C2(CCCC(C)(C)[CH](CCC(O)(C)1)2)C) C=CC1(C)(CCC2(C(C)(O1)CCC3(C(C)2CCCC(C)(C)3))) RXN-14008 CPD-14847 CPD1F-431 C1(C=C(O)C=CC=1C4(OC5(C=C(O)C=C(O)C(C(=O)C(OC3(OC(COC2(OC(CO)C(O)C(O)C(O)2))C(O)C(O)C(O)3))=4)=5))) CC6(OC(OC5(C=C2(C(C(=O)C(=C(C1(=CC=C(O)C=C1))O2)OC3(OC(C(C(C3O)O)O)COC4(C(C(C(C(O4)CO)O)O)O)))=C(C=5)O)))C(C(C6O)O)O) RXN-16533 CPD-17791 CPD-17790 CC2(C(C(=O)C1(C(O)=CC(O)=CC(O)=1))=C(O)C=C(O)C=2) CC3(C1(=C(OC2(C(C(=O)1)=C(O)C=C(O)C=2))C=C(O)C=3)) RXN-9004 CPD-9462 CPD-9464 CC6(CCC5(CCC1(C(=CC[CH]2(C1(CC[CH]3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)O)O))C))C))[CH]5C6)C)C(=O)OC7(C(C(C(C(CO)O7)O)O)O))C CC7(CCC6(CCC1(C(=CCC2(C1(CCC3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)OC5(C(C(C(C(CO)O5)O)O)O))O))C))C))C6C7)C)C(=O)OC8(C(C(C(C(CO)O8)O)O)O))C 6-HYDROXYMELLEIN-O-METHYLTRANSFERASE-RXN 6-HYDROXYMELLEIN 6-METHOXYMELLEIN CC2(CC1(=CC(=CC(=C1C(=O)O2)O)O)) CC1(CC2(=CC(=CC(O)=C(C(=O)O1)2)OC)) RXN-13923 CPD-14943 CPD-14944 COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(C=C(OC)C(O)=C(O)C=3))) COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(=CC(OC)=C(O)C(OC)=C3))) 3-OCTAPRENYL-4-OHBENZOATE-DECARBOX-RXN 3-OCTAPRENYL-4-HYDROXYBENZOATE 2-OCTAPRENYLPHENOL CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C RXN-7652 NARINGENIN-CMPD CPD-6994 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C3(C(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC(=C(C=3)O)O) RXN-15454 CPD-12480 CPD-16697 CN1(C(=O)NC2(=C1C(=O)N(C)C(=O)N(C)2)) CN2(C(=O)N(C)C(C1(O)(N(C)C(=O)N=C12))=O) RXN-6684 CPD-6364 CPD-6365 C1(C=CC2(OC(C(NC(C=1)=2)=O)O)) C1(C=CC2(OC(C(N(C(C=1)=2)[O-])=O)O)) RXN-16142 CPD-17392 CPD-17395 C=CC(C)(C)C23(CC5(N(C(N(O)C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C23(CC5(N(C(=[N+]([O-])C1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) RXN66-22 CPD-8618 CPD-8619 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C([CH]=O)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C([O-])=O)C(O)CC3)))CC4)))C RXN-8766 CPD-9044 CPD-9048 CC8(CCC([O-])=O)(C(CC([O-])=O)[CH]5([N+]2(=C(C=C1(C(CCC([O-])=O)=C(CC(=O)[O-])C3(C)(N1[Co--]72([N+]4(C(C3)=C(C(C)(CC([O-])=O)C=4C=C6(C(C(C5(C)N67)(C)CC([O-])=O)CCC(=O)[O-]))CCC([O-])=O)))))8))) CC6(C7(C(C([CH]8(C2(N1([Co--]4([N+]3(=C(C=C1C(CCC([O-])=O)C(CC(=O)[O-])(C)2)C(C(CCC(=O)[O-])=C3CC5(C(=C(CCC(=O)[O-])C(=[N+]45)6)C)C)(CC(=O)[O-])C))[N+]=78))C))CC(=O)[O-])(C)CCC(=O)[O-])) ALDXANAU-RXN CHLOROACETALDEHYDE CHLOROACETIC-ACID C([CH]=O)Cl C(C([O-])=O)Cl PRPPAMIDOTRANS-RXN 5-P-BETA-D-RIBOSYL-AMINE PRPP C(OP([O-])(=O)[O-])C1(C(O)C(O)C([N+])O1) C(OP(=O)([O-])[O-])C1(OC(OP([O-])(=O)OP([O-])(=O)[O-])C(O)C(O)1) UNDECAPRENYL-DIPHOSPHATASE-RXN UNDECAPRENYL-DIPHOSPHATE CPD-9646 CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP(=O)([O-])[O-])C)C)C CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])[O-])C)C)C CHORISMATEMUT-RXN CHORISMATE PREPHENATE C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) C(=O)([O-])C(=O)CC1(C(=O)[O-])(C=CC(O)C=C1) R213-RXN CPD-153 CPD-285 C(=O)([O-])CCCC(C([O-])=O)=CC(=O)[O-] C(CCCC(C(O)C(=O)[O-])C(=O)[O-])([O-])=O RXN-16059 CPD-11446 CPD-17309 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(CCCC(O)(C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C RXN-14414 CPD-15266 CPD-15268 CC(C)=CC1(N4([CH](CC3(=C1NC2(C=C(C=CC=23)OC)))C(N5([CH](C4=O)CCC5))=O)) CC(C)=CC1(N4(C(O)(C(O)C3(=C1NC2(C=C(C=CC=23)OC)))C(N5([CH](C4=O)CCC5))=O)) RXN-14441 CPD-7117 CPD-7139 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(C=C(O)C(O)=C(O)C=3))=[O+]C=4C=C([O-])C=5))) RXN-11657 CPD-12620 CPD-9598 CC=CC=CCC=CCCCCCCCC1(C(O)=C(O)C=CC=1) CC=CC=CC=CC(OC(C=CC=CC=CC)CCCCCCCC1(C(O)=C(C=CC=1)O))CCCCCCCC2(C=CC=C(O)C(O)=2) RXN-11387 CPD1F-95 CPD-12353 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) CC15(CCCC(C(C(C24(CC(CCC12)C3(OC3)(C4)))C([O-])=O)5)(C)C([O-])=O) PHENOL-2-MONOOXYGENASE-RXN PHENOL CATECHOL C1(=CC=C(O)C=C1) C1(C=CC(=C(C=1)O)O) RXN-12260 CPD-13151 CPD-13152 CC(C=CC=C(C=CC=C(C([O-])=O)C)C)=CC=CC=C(C=CC=C(C=CC=C(C([O-])=O)C)C)C CC(C=CC=C(C=CC=C(C(O[R1])=O)C)C)=CC=CC=C(C=CC=C(C=CC=C(C(O[R2])=O)C)C)C RXN-641 CPD-962 CPD-963 CC1(C=C2(C(=NC=1)C=CC=C2)) CC1(=CC2(=C(NC1=O)C=CC=C2)) RXN-10817 PHENYLETHYLAMINE PHENYLACETALDEHYDE C([N+])CC1(=CC=CC=C1) [CH](=O)CC1(=CC=CC=C1) RXN66-304 CPD-4568 CPD-4573 CC(C)=CCCC([CH]1(C2(C)(C(CO)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C CC(C)=CCCC([CH]1(C2(C)(C(C=O)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C RXN-9803 CPD-10512 CPD-10511 C(=O)CCCCCCCCCCCCCCC(=O)[O-] C(=O)([O-])CCCCCCCCCCCCCCC(=O)[O-] RXN-9062 CPD-5741 CPD-9544 C=C(C)C1(CC2(C(O1)=CC=C5(C=2O[CH]4(COC3(C=C(C(=CC=3[CH]4C5=O)OC)OC))))) C=C(CO)C1(CC2(C(O1)=CC=C5(C=2O[CH]4(COC3(C=C(C(=CC=3[CH]4C5=O)OC)OC))))) RXN-10717 INDOLE_ACETALDEHYDE CPD-341 C(CC1(C2(=C(NC=1)C=CC=C2)))=O C2(=C(CCO)C1(C=CC=CC=1N2)) RXN-10830 CPD-11742 CPD-11744 C([O-])(=O)CC(O)(C([O-])=O)C[PH]([O-])=O C([O-])(=O)C(C(O)C([O-])=O)C[PH]([O-])=O RXN-14681 CPD-15505 CPD-15506 CC(CCCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) CC(C(O)CCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) RXN-17284 CPD-18686 CPD-18685 CC4(C(O)C(O)C(OC)C(OC3(C(O)C(OC2(C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))OC(C)C(O)2))OC(C)C(O)3))O4) CC4(C(O)C(OC1(OC(C)C(OC)C(O)C(OC)1))C(O)C(OC3(C(OC)C(OC2(C=CC(C(OC)=O)=CC=2))OC(C)C(O)3))O4) RXN-9490 CPD-10172 CPD-10170 CC(=O)OCCC(C1(C([O-])=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO CC(=O)OCCC1(C2(C(OC(O)1)=CC3(=C(C(O)=2)C(=O)C4(=C(C(=O)3)C=C([O-])C=C(O)4)))) RXN-16406 CPD-17646 CPD-17645 CCCCCC(O)CCCCCC(O)CC1(OC(=O)C=C([O-])C=1) CCCCCC(O)CCCCCC(=O)CC1(OC(=O)C=C([O-])C=1) RXN-5647 PHOSPHORYL-CHOLINE CHOLINE C[N+](CCOP([O-])([O-])=O)(C)C C(CO)[N+](C)(C)C RXN-13346 CPD-14320 CPD-14322 C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC=C5))))) C2(NC1(C(=CC=CC=1)C=2C3(=CC(=NC(=O)3)C4(C5(=C(NC=4)C=CC=C5))))) RXN-8902 CPD-9293 CPD-9296 C=CC=S C=CC1(CC=CSS1) RXN-17603 CPD-19037 CPD-19014 CC(O)(C)[CH]=O CC(O)(C)C(=O)[O-] RXN-10622 CPD-11419 CPD-11420 C([O-])(=O)C3(=CC=C2(C1(C(O)C(O)C(O)O1)CCC(=O)C2=C3)) C([O-])(=O)C2(=CC=C1(C(O)=CC=C(O)C1=C2)) RXN-16866 CPD-18197 CPD-18189 CC3(O)(OC(=O)C2(C(=O)C1(=C(C(O)=C(OC)C=C(OC)1)C(=O)C=2C3))) CC3(OC(O)C2(C(=O)C1(=C(C(O)=C(OC)C=C(OC)1)C(=O)C=2C=3))) PROSTAGLANDIN-ENDOPEROXIDE-SYNTHASE-RXN ARACHIDONIC_ACID PROSTAGLANDIN-H2 CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-] CCCCCC(O)C=CC2(C1(CC(OO1)C(CC=CCCCC(=O)[O-])2)) RXN-9605 CPD-10241 CPD-10242 CC1(C(O)C(C)C(C(C(C(C)C(O)C(C)C=C(C)C(=O)C3(C2(C(=O)C=C(NC(=O)C(=CC=C1)C)C(=O)C=2C(O)C(C)C([O-])=3)))O)C)O) CC1(C(O)C(C)C(C(C(C(C)C(O)C(C)C=C(C)C(=O)C3(C2(C(=O)C=C(NC(=O)C(=CC=C1)C)C(=O)C=2C(O)=C(C)C([O-])=3)))O)C)O) RXN-4725 CPD-332 CPD-4616 CC(CO)CCNC2(=NC=NC1(=C(N=CN1)2)) CC(CCNC1(C2(=C(N=CN=1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O))))CO RXN66-359 11-DEOXYCORTICOSTERONE CORTICOSTERONE CC34([CH]2(CCC1(C)([CH](CCC(C(=O)CO)1)[CH]2CCC3=CC(=O)CC4))) CC34([CH]2(C(O)CC1(C)([CH](CCC(C(=O)CO)1)[CH]2CCC3=CC(=O)CC4))) 1.14.21.2-RXN S-SCOULERINE S-CHEILANTHIFOLINE C1(N4([CH](C2(=C(C1)C=C(C(=C2)O)OC))CC3(=C(C(=C(OC)C=C3)O)C4))) C1(N5([CH](C2(=C(C1)C=C(C(=C2)O)OC))CC4(=C(C3(=C(OCO3)C=C4))C5))) RXN-12924 CPD-13806 CPD-13805 CCC1(C(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(O)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) CCC1(C(C)C(O)C(C)C(=O)C(C)CC(O)(C)C(C(C(C(C(O1)=O)C)OC2(OC(C(O)C(C)(OC)C2)C))C)OC3(OC(CC([N+](C)C)C(O)3)C)) RXN-6423 4-AMINO-BUTYRALDEHYDE CPD-6124 C(C[N+])CC=O C1(CC[N+]=C1) RXN-13800 APIGENIN-7-O-BETA-D-GLUCOSIDE CPD-14824 C1(C=C(O)C=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) C1(C=C(O)C=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC5(OC(COC4(OC(CO)C(O)C(O)C(O)4))C(O)C(O)C(O)5)))) RXN-9219 CPD-9851 CPD-9848 C=C[CH]1(CN2(CCC3(C4(C=CC=CC(NC([CH](C[CH]1C[CH]=O)2)=3)=4)))) C=CC1(C2(CC(N(C1)CC2)C(C3(C4(=C(N=CC=3)C=CC(=C4)OC)))=O)) RXN-8172 DELTA1-PIPERIDEINE-2-CARBOXYLATE 2-KETO-6-AMINO-CAPROATE C1(N=C(CCC1)C(=O)[O-]) C(CC(=O)C(=O)[O-])CC[N+] RXN-14404 CPD-15255 CPD-15256 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OC1(C(O)C(OP([O-])(=O)[O-])C(O)C(O)C(O)1))([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OC1(C(O)C(O)C(O)C(O)C(O)1))([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C RXN66-168 CPD-2742 CPD-2747 C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) C1(=O)(CC[CH](N(C)1)C3(C=[N+](C2(C(C(C(C(O2)C([O-])=O)O)O)O))C=CC=3)) RXN-15644 CPD-15267 CPD-15266 CC(C)=CC1(N4([CH](CC3(=C1NC2(C=CC=CC=23)))C(N5([CH](C4=O)CCC5))=O)) CC(C)=CC1(N4([CH](CC3(=C1NC2(C=C(C=CC=23)OC)))C(N5([CH](C4=O)CCC5))=O)) RXN-17468 CPD-18881 CPD-18872 CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C=O)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C=O)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) THIAMIN-DIPHOSPHATE-KINASE-RXN THIAMINE-PYROPHOSPHATE CPD-611 CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) RXN-7599 3-7-DIMETHYLXANTHINE 1-3-7-TRIMETHYLXANTHINE CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) RXN-11711 CPD-536 CPD-12670 C(C(CO)OP([O-])([O-])=O)O C(O)C(CO)OP(OP(OCC1(OC(C(C1O)O)N2(C(N=C(C=C2)N)=O)))(=O)[O-])(=O)[O-] RXN-10779 5-HYDROXYINDOLE_ACETALDEHYDE CPD-11670 C1(NC2(C(C(CC=O)=1)=CC(=CC=2)O)) C(O)(=O)C1(CSC(N1)CC2(=CNC3(C2=CC(O)=CC=3))) RXNQT-4355 CPDQT-428 INDOLE-3-CARBOXALDEHYDE C2(C=CC1(=C(C(CO)=CN1)C=2)) C2(C=CC1(=C(C(C=O)=CN1)C=2)) RXN-10102 CPD-10851 CPD-10853 CC1(=C(Cl)C(=O)OC(C(Cl)C([O-])=O)1) CC(=C(C([O-])=O)Cl)C=C(C([O-])=O)Cl RXN-3944 ISATIN ALPHA-AMINOPHENYL-GLYOXYLATE C1(C=CC2(NC(=O)C(=O)C(C=1)=2)) C1(C=CC(N)=C(C=1)C(=O)C(=O)[O-]) RXN1G-808 CPD1G-105 CPD1G-771 CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(O)C(O)C(O)1)OP(=O)([O-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C))=O)C(O)CCCCCCCCCCCCCCCCCC2(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C2) CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCC3(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C3) RXN-9237 CPD-9873 CPD-9958 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(O)=C(OC)C(OC)=C(O)C(C)=1) RXN-3167 5-O-INDOL-3-YLACETYL-MYO-ETCETERA CPD-165 C3(C=CC4(NC=C(CC(=O)OC2(C(O)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)2))C(C=3)=4)) C3(=C(CC(=O)OC1(C(O)C(O)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) RXN-9284 CPD-9898 CPD-9866 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C)C RXN-11584 CPD-12572 CPD-12573 COC1(C=C(C=C(OC)C(O)=1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) COC1(C=C(C=C(OC)C(OC)=1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) RXN-9233 CPD-9867 CPD-9865 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C)C)C RIBOPHOSPHAT-RXN CPD-1086 AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE C(NC1(NC(NC(=O)C(N)=1)=O))C(O)C(O)C(O)COP([O-])(=O)[O-] C(NC1(NC(NC(=O)C(N)=1)=O))C(O)C(O)C(O)CO 2.1.1.139-RXN 3-DEMETHYLSTAUROSPORINE STAUROSPORINE CC18(OC(CC([N+]C)C(O)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4N(C=5C=67)8))))))) CC18(OC(CC([N+]C)C(OC)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4N(C=5C=67)8))))))) CREATINE-KINASE-RXN CREATINE CREATINE-P C(C(=O)[O-])N(C)C(N)=[N+] C(C(=O)[O-])N(C)C(NP(=O)([O-])[O-])=[N+] RXN-17350 CPD-18756 CPD-18757 COC1(=C(C(OC)=CC(=C1)C4([CH]5(C(=O)OC[CH](CC3(=CC2(=C(OCO2)C=C34)))5)))O) COC1(=C(C(OC)=CC(=C1)C4([CH]5(C(=O)OC[CH](C(O)C3(=CC2(=C(OCO2)C=C34)))5)))O) RXN-13943 CPD-14962 CPD-14960 CC5(OC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(OC)=CC=2))=3)))C(O)C(O)C(O)4))C(O)C(O)C(O)5) CC6(OC(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(OC)=CC=2))=3)))C(OC4(OC(CO)C(O)C(O)C(O)4))C(O)C(O)5))C(O)C(O)C(O)6) RXN-7773 NARINGENIN-CMPD CPD-7079 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) COC1(=CC2(OC(CC(C(C(=C1)O)=2)=O)C3(C=CC(=CC=3)O))) APIGNAR-RXN APIGENIN NARINGENIN-CMPD C2(C(C=CC(C1(C(=CC(=CC(O)=1)O)O))=O)=CC=C(C=2)O) C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) RXN-12358 CPD-13344 DIHYDRO-NEO-PTERIN C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(OP(=O)([O-])[O-])CO)=2)) C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)CO)=2)) CHOLINE-OXIDASEII-RXN BETAINE_ALDEHYDE BETAINE C[N+](C)(C[CH]=O)C C[N+](C)(CC([O-])=O)C RXN-6741 CPD-6481 CPD-6482 C=CCC1(C=CC(=C(C=1)OC)O) C=CCC1(C=CC(=C(C=1)OC)OC) RXN-12035 CPD-11396 CPD-13009 C(C(CC1(=CC(I)=C(C(=C1)I)OC2(=CC=C(C=C2)O)))[N+])([O-])=O C(C(CC1(=CC(I)=C(C=C1)OC2(=CC=C(C=C2)O)))[N+])([O-])=O RXN0-3942 CPD-9000 4-AMINO-BUTYRATE C(CCC(C([O-])=O)[N+])(NCCCC(=O)[O-])=O C(C[N+])CC([O-])=O RXN-13797 CPD1F-437 CPD-14820 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(O)C1(OC(C(O)C(O)C(O)1)OCC2(OC(C(O)C(O)C(O)2)OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O))) RXN-4320 CPD-4222 CPD-4223 C(O)C1(C(C(O)C(O)C(O1)OC6(C=CC4(=C(OC[CH]5(C3(=C(C=C2(C(OCO2)=C3))O[CH]45)))C=6)))O) C4(OC1(C=C(C=CC=1[CH]5(OC3(=C(C=C2(C(OCO2)=C3))[CH]45)))OC6(C(O)C(C(O)C(COC(=O)CC(=O)[O-])O6)O))) RXN-16310 CPD-17570 CPD-17567 C1(C(=N([O-])=O)C(C(CC1=[N+](O)[O-])=N(=O)[O-])=O) C1(=C([N+]([O-])=O)C(C(CC1=N(=O)[O-])=N(=O)[O-])=O) RXN-7745 CPD-7066 2-OXOBUTANOATE CC(C(=O)[O-])C(O)C([O-])=O CCC(=O)C(=O)[O-] RXN-1442 CPD-1861 CPD-1862 C2(=C(C1(C=CC=CC=1N2))CC(=NO)[S-]) C2(=C(C1(C=CC=CC=1N2))CC(=NO)SC3(OC(CO)C(O)C(O)C(O)3)) 2.6.1.37-RXN CPD-1106 CPD-551 C(CP([O-])(O)=O)[N+] [CH](CP([O-])(O)=O)=O RXN-13061 L-DIHYDROXY-PHENYLALANINE DOPAQUINONE C(C(CC1(C=CC(O)=C(O)C=1))[N+])(=O)[O-] C([O-])(=O)C([N+])CC1(=CC(=O)C(=O)C=C1) RXN-15437 CPD-9907 CPD-16681 C=C1(CCC23([CH](CC1C2)CC[CH]4(C(C)(C)CCCC34C))) C=C1(CCC23([CH](CC1C2)CC[CH]4(C(C)(C(O)=O)CCCC34C))) RXN1F-19 CPD-725 CPD-728 CCC=CCC(C=CC=CCCCCCCCC([O-])=O)OO CCC=CC[CH]1(OC1=CC=CCCCCCCCC(=O)[O-]) RXN-8872 4-HYDROXYBENZALDEHYDE CPD-7616 [CH](C1(C=CC(O)=CC=1))=O C(C1(C=C(C(=CC=1)O)O))=O RXN-15078 CPD-12608 CPD-15966 C(P([O-])(O)=O)CC([N+])C([O-])=O C(CCP([O-])(=O)OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O)[N+] RXN-12852 CPD-13897 CPD-13893 CCCC1(C[N+]C(C1)C(=O)NC(C(O)C)C2(C(O)C(C(O)C(SC)O2)O)) CCCC1(C[N+](C)C(C1)C(=O)NC(C(O)C)C2(C(O)C(C(O)C(SC)O2)O)) 1.14.13.74-RXN 7-DEOXYLOGANIN LOGANIN CC1(CC[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C(OC)=O)3)) CC1(C(O)C[CH]3([CH]1C(OC2(OC(CO)C(O)C(O)C(O)2))OC=C(C(OC)=O)3)) RXN-13982 CPD-14981 CPD-14985 COC5(C=C(C=CC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(OC)C(O)=CC=2))=3)))C(O)C(O)C(O)4))=O)C=CC(O)=5) COC6(C=C(C=CC(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=C(OC)C(O)=CC=2))=3)))C(O)C(OC(=O)C=CC4(C=CC(O)=CC=4))C(O)5))=O)C=CC(O)=6) RXN-8480 CPD-8653 CPD-8655 C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3) C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)OC4(C(C(C(C(O4)CO)O)O)O))O))C([O-])=O) RXN-12883 CPD-4754 CPD-13923 C=CC3(CC[CH]2(C1(CCCC(C)(C)[CH]1CC=C2C3)C))C C=CC3(CC[CH]2(C1(CCCC([CH]1CC=C2C3)(C)C([O-])=O)C))C TETHYDPICSUCC-RXN DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE N-SUCCINYL-2-AMINO-6-KETOPIMELATE C1(CC(=NC(C1)C([O-])=O)C([O-])=O) C(CC(=O)C(=O)[O-])CC(NC(CCC([O-])=O)=O)C([O-])=O RXN-13169 CPD-927 CPD-14164 C1(C=CC(=C(C=1)C2(=CC=CC(=C(O)2)O))O) C2(C=C(C1(C=CC=C(O)C=1O))C(O)=C(C=2)O) RXN0-5433 DEHYDRO-3-DEOXY-L-RHAMNONATE LACTALD CC(O)C(O)CC(=O)C([O-])=O CC([CH]=O)O RXN-1981 ISOCHORISMATE CPD-110 C=C(C(=O)[O-])OC1(C=CC=C(C1O)C([O-])=O) C(C1(=CC=CC=C1O))([O-])=O RXN-17052 CPD-18422 CPD-18423 CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-17582 CPD-19005 CPD-19003 C(O)CSCCS(=O)(=O)[O-] C1(OC1) RXN-16925 CPD-18243 CPD-18244 CC3(OC2(C(=C(O)C1(=C(O)C=C(OC)C(O)=C1C=2))C(=O)C=3)) CC6(OC5(C(=C(O)C4(=C(O)C(C3(C(O)=C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC2=C(O)C(OC)=3))))=C(OC)C(O)=C4C=5))C(=O)C=6)) SULFINOALANINE-DECARBOXYLASE-RXN 3-SULFINOALANINE HYPOTAURINE C(C([N+])C(=O)[O-])S([O-])=O C([N+])CS([O-])=O RXN-17499 3-HYDROXY-L-KYNURENINE CPD-18908 C([O-])(=O)C([N+])CC(=O)C1(=C(N)C(O)=CC=C1) CC1(C=CC(=C(N)C(O)=1)C(=O)CC([N+])C([O-])=O) ORCINOL-2-MONOOXYGENASE-RXN ORCINOL-CPD CPD-616 CC1(C=C(C=C(C=1)O)O) CC1(C(=C(C=C(C=1)O)O)O) RXN-11403 L-DOPACHROME DIHYDROXYINDOLE C([O-])(=O)C1(NC2(C(C1)=CC(=O)C(=O)C=2)) C1(=CNC2(=C1C=C(O)C(O)=C2)) RXN1F-99 CPD1F-120 CPD1F-84 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C(=O)[O-])([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN-16962 CPD-18283 CPD-18285 CC=C(C)C=CC=CCC(C)CC(C)C=CC(=O)C1(C(=O)NC(CC(O)(C([O-])=O)C)C(=O)1) CC=C(C)C2(C(C([O-])=C1(C(=O)NC(CC(O)(C)C(=O)[O-])C(=O)1))[CH]3([CH](C=C2)CC(C)CC(C)3)) RXN-13675 CPD-14704 CPD-14705 CCCCCC(O)C(C[CH]=O)SCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC([O-])=O CCCCCC(O)C(C[CH]=O)SCC([N+])C(=O)NCC([O-])=O RXN-16090 CPD-17339 CPD-17340 CC6(OC(=O)C=CC4(C)([CH](CCC35(CC2(C)(C(O)[CH]1(C(COC(=O)1)(C(C)(C(=O)2)C[CH]34)5))))6))(C) CC(=O)OC2(C4(CC35([CH](CC(C)(C1([CH](C(=O)OC1)2)3)C(=O)4)C6(C)([CH](CC5)C(OC(=O)C=C6)(C)C)))(C)) RXN-12236 CPD-13164 CPD-13165 CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(NC(=O)C)C(O)C(NC(=O)C)4) CC1(OC(O)C(NC(C)=O)C(O)C(NC(C)=O)1) RXN-9150 CPD-9675 OXALATE C(C([O-])=O)(Cl)(Cl)Cl C([O-])(C(=O)[O-])=O RXN-9475 CPD-10159 CPD-10160 CC1(CCC(C(O)(C)C)C=CC(C)CCC=1) CC2(C1(C=CCCC(C)1CCC2)) RXN-15975 CPD-17193 CPD-17210 CC2(C=CC=CC=CC=CC=CC=CC=CC(O)CC1(OC(O)(CC(O)C(C)1)CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC2C(C)CC(C)C(O)CC(=O)C3(C=CC(N)=CC=3))) CC2(C=CC=CC=CC=CC=CC=CC=CC(O)CC1(OC(O)(CC(O)C(C([O-])=O)1)CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC2C(C)CC(C)C(O)CC(=O)C3(C=CC(N)=CC=3))) RXN-4231 CPD-698 CPD-3945 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-9045 CPD-1722 CPD-9523 CC(C2(CCC(=C1([CH](C=C(CC1)C)2))C))C CC(C2(CCC(=C1(C(C=C(CC1O)C)2))C))C RXN-11849 CPD-12836 CPD-12838 CCCCCCCC1(=CC(=O)C2(=C(N1)C=CC=C2)) CCCCCCCC1(=C(O)C(=O)C2(=C(N1)C=CC=C2)) RXN-8627 1-AMINO-PROPAN-2-OL R-1-AMINOPROPAN-2-YL-PHOSPHATE CC(O)C[N+] CC(C[N+])OP(=O)([O-])[O-] 1.1.1.292-RXN CPD-9446 15-ANHYDRO-D-FRUCTOSE C(O)C1(OCC(O)C(O)C(O)1) C(C1(C(C(C(CO1)=O)O)O))O RXN-12901 DIMETHYLAMINE METHYLAMINE C[N+]C C[N+] RXN-13540 CPD-7035 CPD-14528 C1(C=CC(CCO)=CC=1) C(O)C1(C(C(C(O)C(O1)OCCC2(C=CC=CC=2))O)O) RXN-14871 CPD-15741 CPD-15798 COC3(=C(OC)C=CC(CC1([N+](CCC2(C1=CC(=C(OC)C=2)OC))C))=C3) COC3(=C(OC)C=CC(CC1([N+]CCC2(C1=CC(=C(OC)C=2)OC)))=C3) RXN-14824 CPD-15720 CPD-13972 CCC1(O)(CC(O)C2(=C(C(C(OC)=O)1)C=C3(C(=C(O)2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C(C(=O)OC)4)O)=O)O))=O))O))O)O RAUCAFFRICINE-BETA-GLUCOSIDASE-RXN RAUCAFFRICINE VOMILENINE CC=C5([CH]3(C6(C(OC(C)=O)C27(C1(C(=CC=CC=1)N=C2[CH](C3)N(C(OC4(OC(CO)C(O)C(O)C(O)4))5)[CH]6C7))))) CC=C4([CH]3(C5(C(OC(C)=O)C26(C1(C(=CC=CC=1)N=C2[CH](C3)N(C(O)4)[CH]5C6))))) RXN-10421 CPD-3486 CPD-11220 C1(C=C(Cl)C=C(C=1)C(=O)[O-]) C(=O)([O-])C1(C=C(Cl)C(O)C(O)C=1) RXN-9759 CPD-397 CPD-10472 C[S+](CCC([N+])C(=O)[O-])C C[S+](C)CCC=O RXN-10754 CPD-11587 CPD-11590 CC1(=CC(O)=C3(C(=C1)CC2(=CC=CC(O)=C2C(=O)3))) C(O)C1(=CC3(=C(C(O)=C1)C(=O)C4(C(C(C2(C(O)C(O)C(O)C(CO)O2))3)=CC=CC(O)=4))) RXN-10709 CONIFERYL-ALDEHYDE CPD-11530 COC1(=CC(C=CC=O)=CC=C(O)1) COC1(=CC(CCC=O)=CC=C(O)1) RXN-16857 CPD-18181 CPD-18183 CC(=O)CC1(=CC2(C=C(O)C=C(O)C(C(O)=C1C=O)=2)) CC(=O)CC1(=CC2(C=C(OC)C=C(O)C(C(O)=C1C=O)=2)) RXN-14346 CPD-14216 CPD-15231 CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+])CCC([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) CC3(O)(COC(OC2(C(O)C(OC1(OC(C[N+]C)CCC([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) RXN-713 CPD-710 CPD-711 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC(O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-14560 CPD-15430 CPD-15431 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)O)NC(C)=O))C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))NC(C)=O))C)C)C)C)C)C)C RXN-9758 CPD-10472 SS-DIMETHYL-BETA-PROPIOTHETIN C[S+](C)CCC=O C[S+](C)CCC(=O)[O-] MYO-INOSITOL-2-DEHYDROGENASE-RXN MYO-INOSITOL CPD-14808 C1(C(C(C(C(C1O)O)O)O)O)O C1(C(C(C(C(C1O)O)=O)O)O)O R122-RXN HYDROXYATRAZINE N-ISOPROPYLAMMELIDE CCNC1(=NC(NC(C)C)=NC(O)=N1) CC(NC1(N=C(O)N=C(N=1)O))C GEISSOSCHIZINE-DEHYDROGENASE-RXN GEISSOSCHIZINE 421-DEHYDROGEISSOSCHIZINE C[CH]=C4(C(C(C=O)C(=O)OC)C[CH]3(N(CCC2(C1(C(=CC=CC=1)NC=23)))C4)) C[CH]=C3(C=[N+]2(CCC4(C1(C=CC=CC=1NC([CH]2C[CH]3C(=CO)C(=O)OC)=4)))) RXN-15735 CPD-16741 CPD-16956 CC(O)(C)[CH]1(O[CH]2(C(C)(CC1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC(O)(C)C1(OC2(C(C)(C(O)C1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) RXN-9704 CPD-431 VITEXIN C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3))) C(C4(C(C(C(C(C1(=C(C=C(C2(=C1OC(=CC2=O)C3(C=CC(=CC=3)O)))O)[O-]))O4)O)O)O))O RXN-10732 CPD-6801 CPD-11558 CC1(C2(C(=O)C=C(OC(C=C(O)C=1)=2)CC(=O)C)) CC3(C=C([O-])C(C1(OC(CO)C(O)C(O)C(O)1))=C2(OC(CC(=O)C)=CC(=O)C2=3)) RXN-10851 CPD-11281 HS C(SS)C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O [SH2] 2.7.1.139-RXN INOSITOL-1-3-4-TRIPHOSPHATE CPD-506 C1(O)(C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) HOMOGLUTATHIONE-SYNTHASE-RXN L-GAMMA-GLUTAMYLCYSTEINE CPD-211 C(S)C(C([O-])=O)NC(=O)CCC([N+])C([O-])=O C(S)C(C(NCCC(=O)[O-])=O)NC(=O)CCC([N+])C([O-])=O RXN-8705 CPD-8922 CPD-8928 C6(OC5(=CC(C3([CH]4(COC(C2(C=C1(OCOC1=CC=2)))[CH](CO3)4)))=CC=C5O6)) C1(C=C6(OCOC(=CC=1C2(OC[CH]3(C(OC[CH]23)OC4(=CC5(OCOC(C=C4)=5)))))6)) RXN66-490 ARACHIDONIC_ACID CPD66-55 CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-] CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)[O-] L-RHAMNONO-14-LACTONASE-RXN L-RHAMNONO-14-LACTONE L-RHAMNONATE CC([CH]1(C(C(O)C(O1)=O)O))O CC(O)C(O)C(O)C(O)C([O-])=O RXN1G-1436 CPD1G-771 CPD1G-1345 CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCC3(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C3) CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCC3(C(CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C3) 2.3.1.166-RXN 10-DEACETYL-2-DEBENZOYLBACCATIN-III 10-DEACETYLBACCATIN-III CC2(=C3(C(O)C(=O)C4(C)(C(O)CC1(OCC(OC(C)=O)1C(C(O)C(O)(CC(O)2)C(C)(C)3)4)))) CC3(=C4(C(O)C(=O)C5(C)(C(O)CC1(OCC(OC(C)=O)1C(C(OC(=O)C2(C=CC=CC=2))C(O)(CC(O)3)C(C)(C)4)5)))) RXN-4728 CPD-4209 CPD-4603 CC(C)=CCNC1(=NC=NC2(NC=NC1=2)) CC(=CCNC1(C2(=C(N=CN=1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O))))C RXN-11311 UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL CPD-12272 CC([N+])C(=O)NCCCCC(C(=O)NC(C)C(NC(C(=O)[O-])C)=O)NC(=O)CCC(C([O-])=O)NC(=O)C(C)NC(=O)C(C)OC3(C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(NC(C)=O)3) CC(NC(C(CO)[N+])=O)C(=O)NCCCCC(C(=O)NC(C)C(NC(C([O-])=O)C)=O)NC(=O)CCC(C([O-])=O)NC(=O)C(C)NC(=O)C(C)OC3(C(O)C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))C(NC(C)=O)3) RXN-2222 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE 2-PROPENYL-GLUCOSINOLATE CS(=O)CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C=CCC(=NOS(=O)(=O)[O-])SC1(C(O)C(O)C(O)C(CO)O1) RXN-16599 CPD-17893 CPD-17892 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)O)O))[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))O))[O-])C RXN-15683 CPD-17048 CPD-17049 C(SC2(CC1(=CC=CC=C1))(NC(=O)C(SCC(C([O-])=O)[N+])(CO)NC(=O)2))C(C([O-])=O)[N+] C(O)C2(S)(NC(=O)C(S)(CC1(=CC=CC=C1))NC(=O)2) DHHB-METHYLTRANSFER-RXN OCTAPRENYL-METHYL-OH-METHOXY-BENZQ CPD-9956 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(O)=C(OC)C(OC)=C(O)C(C)=1) RXN-7946 CPD1F-133 CAPSORUBIN CC(=CC=CC=C(C=CC=C(C)C=CC12(C(C)(C)CC(O)CC(O1)(C)2))C)C=CC=C(C)C=CC34(C(C)(C)CC(O)CC(O3)(C)4) CC(=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)(CC(CC(C)(C)1)O))=O)C=CC=C(C)C=CC(C2(C)(CC(CC(C)(C)2)O))=O RXN-15133 CPD-16016 LANOSTEROL CCCCCCCCC=CCCCCCCCC(=O)OC4(CCC1(C)([CH](CCC2(=C1CCC3(C)([CH](C(CCC=C(C)C)C)CCC(C)23)))C(C)(C)4)) CC(C)=CCCC([CH]1(C2(C)(C(C)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C UDPACYLGLCNACDEACETYL-RXN UDP-OHMYR-ACETYLGLUCOSAMINE UDP-OHMYR-GLUCOSAMINE CCCCCCCCCCCC(CC(OC3(C(C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))OC(C3O)CO)NC(=O)C))=O)O CCCCCCCCCCCC(CC(OC3(C(C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))OC(C3O)CO)[N+]))=O)O RXN-8786 CPD-9065 CPD-9064 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) QUESTIN-MONOOXYGENASE-RXN QUESTIN DESMETHYLSULOCHRIN CC3(C=C(C1(=C(C(C2(=C(C(=O)1)C(=CC(=C2)[O-])OC))=O)C=3))O) CC2(=CC(=C(C(=O)C1(C(C([O-])=O)=CC(O)=CC(OC)=1))C(O)=C2)[O-]) RXN-13696 CPD-14739 BENZYL-ALCOHOL C(OC1(OC(C(O)C(O)C(O)1)COC2(OCC(O)(CO)C(O)2)))C3(C=CC=CC=3) C(C1(C=CC=CC=1))O RXN-15283 CPD-16497 CPD-7898 CCCCCCCCCCCCCC(=O)CC(=O)[O-] CCCCCCCCCCCCCC(=O)C RXN-8298 CPD-8077 CPD-2189 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O RXN-8855 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH CPD-9194 CC1(CCC2(CC3(C(=C)C(CCC(C)(CC(O)C=1C(C)(C)2)3)OC(C)=O))) CC1(CC(O)C2(CC3(C(=C)C(CCC(C)(CC(O)C=1C(C)(C)2)3)OC(C)=O))) RXN-9806 CPD-10514 CPD-10515 CCCCCCCCC1(C(CCCCCCCC(=O)[O-])O1) CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O RXN0-2361 L-ALA-GAMMA-D-GLU-DAP UDP-AAGM-DIAMINOHEPTANEDIOATE CC([N+])C(=O)NC(CCC(=O)NC(C([O-])=O)CCCC([N+])C(=O)[O-])C(=O)[O-] CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C(=O)[O-])C([O-])=O)NC(=O)C(C)OC1(C(O)C(CO)OC(C(NC(=O)C)1)OP([O-])(OP([O-])(OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3)))=O)=O) 1.1.1.269-RXN 2-S-HYDROXYPROPYL-COM 2-OXOPROPYL-COM CC(O)CSCCS(=O)(=O)[O-] CC(=O)CSCCS(=O)(=O)[O-] RXN-10923 CPD-11890 CPD-11786 C2(NC1(C=CC=CC=1C(CC(=N)C(=O)[O-])=2)) C2(NC1(C=CC=CC=1C=2C3(C(=C(C([O-])=O)NC(C([O-])=O)=3)C4(=CNC5(=C4C=CC=C5))))) BIPHENYL-23-DIOL-12-DIOXYGENASE-RXN BIPHENYL-23-DIOL CPD-613 C1(C=CC(=CC=1)C2(=CC=CC(O)=C(O)2)) C([O-])(=O)C(=CC=CC(C1(C=CC=CC=1))=O)O RXN-13057 NIACINE CPD-14074 C1(=CC=C(C([O-])=O)C=N1) C1(CC=C(C([O-])=O)CN=1) RXN-8358 CPD-14 S2O3 O=S(=O)([O-])SSS(=O)(=O)[O-] O=S(=O)([O-])S RXN-12029 CPD-9189 CPD-13013 C(C(C([O-])=O)OC1(C(C(C(C(O1)CO)O)O)O))OP([O-])([O-])=O C(OP([O-])(=O)[O-])C(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))C(=O)[O-] PORPHOBILSYNTH-RXN 5-AMINO-LEVULINATE PORPHOBILINOGEN C(C(C[N+])=O)CC([O-])=O C(C1(=C(C(=CN1)CCC(=O)[O-])CC(=O)[O-]))[N+] RXN-5381 NARINGENIN-CMPD NARINGENIN-7-O-BETA-D-GLUCOSIDE C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) C1(=CC(O)=CC=C1C2(CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) RXN-8529 CPD-13339 CPD-8742 C([O-])(=O)C=CC=C(O)C(=O)[O-] C([O-])(=O)CC=CC(=O)C(=O)[O-] RXN-8880 CPD-9213 CPD-9212 CC1(CCC2([N+](C1)C3(CC4(C(C)(C(C(C)2)3)CCC5(C4CC=C6(C(C)5CCC(C6)OC7(OC(C(C(C7O)O)O)CO))))))) CC1(CCC6(N(C1)C7(CC5(C8(CC=C4(CC(OC3(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(O)3))CCC(C)4C(CCC(C)5C(C(C)6)7)8)))))) ISOPIPERITENOL-DEHYDROGENASE-RXN CPD-263 CPD-1090 C=C(C)C1(CCC(C)=CC(O)1) C=C(C1(CCC(=CC1=O)C))C RXN-7483 2346-TETRAHYDROXYBENZOPHENONE CPD-6883 C2(=CC(C(C1(=C(C=C(C=C1O)O)O))=O)=CC(=C2)O) C2(=CC3(OC1(C(=C(O)C=C([O-])C=1)C(=O)C(C=C(O)2)=3))) RXN-13122 CPD-10151 CPD-14126 C1(C([N+])C(O)C(O)C(O)C([N+])1) CC(=O)NC1(C(O)C(O)C(CO)OC1OC2(C([N+])CC(C(C2O)O)[N+])) RXN-10667 CPD-11469 CPD-11468 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(OC)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C)C)C)C)C RXN-8363 CPD-8160 CPD-8161 CCCCCCCCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCCCCCCCCC)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCCCCCCCCC)=O RXN-2982 INDOLE-3-ACETYL-LEU INDOLE_ACETATE_AUXIN CC(C)CC(C(=O)[O-])NC(=O)CC2(C1(=CC=CC=C1NC=2)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) 1.13.11.15-RXN CPD-782 CPD-783 C([O-])(=O)CC1(C=CC(=C(C=1)O)O) C(=O)C(=CC=C(C([O-])=O)O)CC([O-])=O RXN-9416 CPD-10058 CPD-10060 C=C(C1(CCC(O)(C)C(=O)C1))C C=C(C)C1(CC(=O)OC(C)(O)CC1) RXN-15943 DIHYDROXY-ACETONE-PHOSPHATE CPD0-2467 C(C(=O)CO)OP([O-])([O-])=O CC(C(C(COP([O-])(=O)[O-])=O)O)=O RXN-9241 CPD-9866 CPD-9870 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C)C)C)C RXNQT-4334 CPDQT-281 CPDQT-280 CSCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) CS(=O)CCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-11551 CPD-12506 CPD-12507 CN1(C(=O)N(C)C2(=C1C(=O)N(C)C(OC)=N2)) CN1(C2(=C(NC(=O)1)C(=O)N(C)C(OC)=N2)) RXN-9600 HISTAMINE IMIDAZOLE_ACETALDEHYDE C1(=C(NC=N1)CC[N+]) C1(NC=NC(CC=O)=1) RXN-15433 CPD-16675 CPD-16676 C=CC3(C(C)C2(C(C1(CCC(C(C1CC2)(C)C)O)(C))C(C=3)=O)) C=CC3(C(C)C2(C(C1(CC(O)C(C(C1CC2)(C)C)O)(C))C(C=3)=O)) RXN-15592 CPD-16826 CPD-16827 CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(C)=C2C3))) CC(C)C1(CCC3(C)(C=1CC(O)C(C)[CH]2(CCC(CO)=C2C3))) UROCANATE-HYDRATASE-RXN 4-IMIDAZOLONE-5-PROPIONATE UROCANATE C(C1(C(=O)N=CN1))CC(=O)[O-] C1(NC=NC=1C=CC([O-])=O) RXN-11544 1-3-7-TRIMETHYLXANTHINE CPD-12479 CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2)) RXN-14852 CPD-15541 CPD-15765 CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)O)[N+](C)C))O)=O)O))=O)))O CCC4(C(C(=O)OC)C3(=CC2(C(C1(C=CC=C(C=1C(C=2C(=C3C(C4)OC5(CC(C(C(C)O5)OC6(CC(C(C(C)O6)O)O))[N+](C)C))O)=O)O))=O)))O SERINE-C-PALMITOYLTRANSFERASE-RXN SER DEHYDROSPHINGANINE C(O)C([N+])C(=O)[O-] CCCCCCCCCCCCCCCC(C(CO)[N+])=O RXN-16199 CPD-17426 CPD-17445 CSO CSS(=O)C ETHANOLAMINE-KINASE-RXN ETHANOL-AMINE PHOSPHORYL-ETHANOLAMINE C(CO)[N+] C(C[N+])OP([O-])([O-])=O 5-METHYLTHIOADENOSINE-PHOSPHORYLASE-RXN 5-METHYLTHIOADENOSINE CPD-444 CSCC1(OC(C(O)C(O)1)N3(C=NC2(=C(N)N=CN=C23))) CSCC1(OC(OP([O-])(=O)[O-])C(C1O)O) RXN-13925 CPD-14933 CPD-14942 COC1(C=C(O)C2(C(=O)C(O)=C(OC(C=1)=2)C3(=CC(O)=C(O)C(O)=C3))) COC1(C=C(O)C2(C(=O)C(OC)=C(OC(C=1)=2)C3(=CC(O)=C(O)C(O)=C3))) MYO-INOSOSE-2-DEHYDRATASE-RXN CPD-14808 CPD-1133 C1(C(C(C(C(C1O)O)=O)O)O)O C1(C(C(C(C(C1=O)=O)O)O)O) RXN-15452 CPD-4754 CPD-16670 C=CC3(CC[CH]2(C1(CCCC(C)(C)[CH]1CC=C2C3)C))C C=CC3(CC[CH]2(C1(CCCC(C)(C)[CH]1C(O)C=C2C3)C))C RXN-16119 CPD-17375 CPD-17374 C(O)CCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCO)CO)=O C(O)CCCCCCCC=CCCCCCCCC(OCCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCO)CO)=O)=O RXN-11549 CPD-12480 CPD-12505 CN1(C(=O)NC2(=C1C(=O)N(C)C(=O)N(C)2)) CN1(C(=O)N(C)C2(=C1C(=O)N(C)C(=O)N(C)2)) RXN-7640 CPD-9438 2-CH2-GLUTARATE C(O)C(CCC([O-])=O)C([O-])=O C=C(C([O-])=O)CCC(=O)[O-] DIHYDROFOLATESYNTH-RXN 7-8-DIHYDROPTEROATE DIHYDROFOLATE C(NC1(=CC=C(C(=O)[O-])C=C1))C3(CNC2(=C(C(=O)NC(N)=N2)N=3)) C(NC1(C=CC(C(=O)NC(C(=O)[O-])CCC([O-])=O)=CC=1))C3(CNC2(=C(C(=O)NC(N)=N2)N=3)) RXN-16364 CPD-8912 CPD-17600 COC1(C(O)=CC=C(C=1)CC3(C(CC2(C=C(OC)C(O)=CC=2))C(=O)OC3)) COC1(=C(C=C(C=C1)CC3(C(CC2(=CC=C(C(=C2)OC)O))C(OC3)=O))OC) RXN-8221 CPD-4241 CPD-14751 CCC4([CH]3(C5(C(O)C26(C1(C(=CC=CC=1)N[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) CCC4([CH]3(C5(C(O)C26(C1(C(=CC=CC=1)N(C)[CH]2[CH](C3)N(C(O)4)[CH]5C6))))) RXN-8986 CPD-9432 CPD-9435 C(O)C1(OCC(=O)C(O)=C1) C1(C=CC(=O)C(O1)(O)CO) RXN-11353 NIACINE 6-HYDROXY-NICOTINATE C1(=CC=C(C([O-])=O)C=N1) C1(=C(C=CC(=N1)O)C(=O)[O-]) 2.1.1.138-RXN METHYLARSONITE DIMETHYLARSINATE C[As](O)O C[As](C)(=O)[O-] RXN-12259 BENZALDEHYDE CPD-13172 C(=O)C1(=CC=CC=C1) C(=O)(C1(O)(C=CCCC(=O)1))[O-] RXN66-20 CPD-4184 CPD-8617 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(CO)C(O)CC3)))CC4)))C RXN-16057 CPD-17301 CPD-17302 CC(=CC=CC=C(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)C)C=CC=C(C=CC=C(C(=O)CCC(O)(C)C)C)C CC(C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(OC)C)=CC=CC=C(C)C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1) RXN-14416 CPD-15263 CPD-15267 CC(C)=CCC2(=C(C1(=CC=CC=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) CC(C)=CC1(N4([CH](CC3(=C1NC2(C=CC=CC=23)))C(N5([CH](C4=O)CCC5))=O)) RXN-9002 CPD-9460 CPD-9462 CC6(CCC5(CCC1(C(=CC[CH]2(C1(CC[CH]3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)O)O))C))C))[CH]5C6)C)C(=O)[O-])C CC6(CCC5(CCC1(C(=CC[CH]2(C1(CC[CH]3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)O)O))C))C))[CH]5C6)C)C(=O)OC7(C(C(C(C(CO)O7)O)O)O))C RXN-9199 CPD-9774 CPD-9775 C[N+]1(C(O)CCC1CC(CC(OC)=O)=O) CN1([CH]2(CC(=O)C(C(OC)=O)[CH]1CC2)) RXN-6464 CPD-6142 CPD-6181 C[N+](CCC([O-])=O)C C[N+](CCC([O-])=O)(C)C RXN-16929 CPD-18247 CPD-18248 CC6(OC5(C(=C(O)C4(C(O)=C(C3(=C(O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(O)=C(OC)3))))C(OC)=CC=4C=5))C(=O)C=6)) CC6(OC5(C(=C(O)C4(C(O)=C(C3(C(=O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C(=O)C(OC)=3))))C(OC)=CC=4C=5))C(=O)C=6)) VITEXIN-BETA-GLUCOSYLTRANSFERASE-RXN VITEXIN VITEXIN-2-O-BETA-D-GLUCOSIDE C(C4(C(C(C(C(C1(=C(C=C(C2(=C1OC(=CC2=O)C3(C=CC(=CC=3)O)))O)[O-]))O4)O)O)O))O C(C4(C(C(C(C(C1(=C(C=C(C2(=C1OC(=CC2=O)C3(C=CC(=CC=3)O)))O)[O-]))O4)OC5(C(C(C(C(O5)CO)O)O)O))O)O))O RXN-11651 CPD-12614 CPD-12615 CC(C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C CC(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C RXN-9492 CPD-10169 CPD-10172 CC(=O)CCC(C1(C([O-])=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO CC(=O)OCCC(C1(C([O-])=CC2(=C(C(O)=1)C(=O)C3(=C(C(=O)2)C=C([O-])C=C(O)3))))CO RXN-17286 CPD-18688 CPD-18687 CC3(C(O)C(O)C(O)C(OC2(C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))OC(C)C(O)2))O3) CC4(C(O)C(O)C(O)C(OC3(C(O)C(OC2(C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))OC(C)C(O)2))OC(C)C(O)3))O4) R261-RXN CPD-527 CPD-530 [Pb]=S O=S([O-])([O-])=O RXN-2203 2-2-METHYLTHIOETHYLMALIC-ACID 3-2-METHYLTHIOETHYLMALIC-ACID CSCCC(CC([O-])=O)(O)C(=O)[O-] CSCCC(C(=O)[O-])C(O)C([O-])=O RXN-11935 CPD-4124 CPD-12911 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C)C(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(CO)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-643 CPD-981 CPD-982 CC2(=CC1(=C(C=CC(C1O)O)NC2=O)) CC2(=CC1(C(=CC=C(C=1O)O)NC2=O)) RXN-8793 CPD-9065 CPD-9097 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(CC)C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN66-306 44-DIMETHYL-824-CHOLESTADIENOL 44-DIMETHYL-CHOLESTA-812-24-TRIENOL CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC([CH]1(C2(C)(C(=CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C RXN-10715 INDOLE_ACETALDEHYDE INDOLE_ACETATE_AUXIN C(CC1(C2(=C(NC=1)C=CC=C2)))=O C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-13486 CPD-13925 CPD-14478 C=C1(C(CCC2(C)(C(C(C3(=C(C)C(CC(CC12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) C=C1(C(CCC2(C)(C(C(C3(=C(C)C(CC(C(O)C12)C(C)(C)3)OC(C)=O))OC(C)=O)OC(C)=O))OC(C)=O) RXN-17003 CPD-18333 CPD-18327 CC(C)C(NC)C(=O)NC(CC2(C1(C=CC=CC=1NC=2)))CO CC(C)C3(C(NC(CO)CC2(=CNC1(C=CC=C(C=12)N(C)3)))=O) 5.1.1.17-RXN ISOPENICILLIN-N PENICILLIN-N CC1(C)(S[CH]2(C(C(=O)N(C(C(=O)[O-])1)2)NC(=O)CCCC([N+])C(=O)[O-])) CC2(C)(S[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C(C(=O)[O-])2)) RXN-16400 OLEATE-CPD 18-HYDROXYOLEATE CCCCCCCCC=CCCCCCCCC([O-])=O C(O)CCCCCCCC=CCCCCCCCC(=O)[O-] RXN-6425 CPD-6123 CPD-6122 C1(=[N+](CCC[N+])CCC1) C1(CC[N+]C2(CCCN12)) RXN-10620 CPD-10484 CPD-11419 C([O-])(=O)C1(C=CC=C(C=1)C(=O)CCC2(C(O)C(O)C(O)O2)) C([O-])(=O)C3(=CC=C2(C1(C(O)C(O)C(O)O1)CCC(=O)C2=C3)) RXN-16792 CPD-18106 CPD-9151 C1(=CC=C(C(Cl)=C1)[N+]([O-])=O) C1(C=C(C(=C(C=1)Cl)O)O) RXN-12124 CPD-342 ANDROST4ENE CC12(CCC(C[CH]1CC[CH]4([CH]2CCC3([CH](CCC(=O)3)4)C))=O) CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) RXN0-6541 D-SEDOHEPTULOSE-7-P D-SEDOHEPTULOSE-1-7-P2 C(O)C(C(O)C(C(O)C(COP(=O)([O-])[O-])O)O)=O C(OP(=O)([O-])[O-])C(O)C(O)C(O)C(O)C(COP([O-])(=O)[O-])=O RXN-11385 CPD1F-137 CPD-12351 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) CC12(C(CCC3(OC1=O)([CH]2C(C46(CC(CC[CH]34)C5(OC5)(C6)))C([O-])=O))O) RXN-4727 CPD-4209 CPD-4602 CC(C)=CCNC1(=NC=NC2(NC=NC1=2)) CC(=CCNC1(C2(=C(N=CN=1)N=CN2C3(C(C(C(C(O3)CO)O)O)O))))C RXN-8303 CPD-8077 CPD-8079 CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O CCCCCCCCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O RXN-11713 CPD-12672 CPD-12673 C(Cl)C1(C(O)C(O)C(=O)O1) C(=O)([O-])C(O)C(O)C(O)CCl TYRAMINE-N-FERULOYLTRANSFERASE-RXN TYRAMINE CPD-440 C1(C=C(O)C=CC(CC[N+])=1) COC1(=C(C=CC(=C1)C=CC(NCCC2(C=CC(=CC=2)O))=O)O) RXN-17125 CPD-18495 DIMETHYLBENZIMIDAZOLE CC2(=CC1(=C(N=CN1)C=C2OC)) CC2(C(C)=CC1(=C(N=CN1)C=2)) RXN-11358 CPD1F-134 CPD-12331 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C3(C2(CC[CH]4(C15(CCCC([CH]1C(C(C2)(C3)4)C(OC)=O)(C)C(O5)=O)))) RXN-10847 CPD-11756 CPD-11752 C1(C=C(C5(=C(C=1)C4(C2(C(NC(C=2C6(C3(C=CC=C(C=3N(C(C=4N5)=6)C7(C(C(C(C(CO)O7)O)O)O))Cl)))=O)=O))))Cl) COC1(C(CO)OC(C(C1O)O)N7(C2(C(=CC=CC=2C6(C3(C(NC(C=3C5(C4(C=CC=C(C=4NC=5C=67)Cl)))=O)=O)))Cl))) RXN-11198 CPD-11680 CPD-11679 C=CC9(C5(N8([Fe--]136(OC(=O)CCC%17(=C(C%15(=[N+]%16([Fe--]%11%13(OC(=O)CCC2(=C(N1C(=C2C)C=C4([N+]3=C(C(=C4C=C)C)C=5))C=C7([N+]6=C(C(=C7CCC(=O)[O-])C)C=C8C=9C)))(N%10(C(=C(C(=C%10C=C%12([N+]%11=C(C(=C%12C=C)C)C=C%14(N%13C(C(=C%14C=C)C)=C%15)))C)CCC(=O)[O-])C=C%16%17)))))C))))) C=CC9(C5(N8(=[Fe+++]136(OC(=O)CCC%17(=C(C%15(=N%16([Fe+++]%11%13(OC(=O)CCC2(=C(N1C(=C2C)C=C4(N3=C(C(=C4C=C)C)C=5))C=C7(N6=C(C(=C7CCC(=O)[O-])C)C=C8C=9C)))(N%10(C(=C(C(=C%10C=C%12(N%11=C(C(=C%12C=C)C)C=C%14(N%13C(C(=C%14C=C)C)=C%15)))C)CCC(=O)[O-])C=C%16%17)))))C))))) RXN-9983 4-OXALOMESACONATE CPD-12849 C(=O)([O-])C=C(CC(C([O-])=O)=O)C([O-])=O C(=C(O)C(=O)[O-])C(=CC(=O)[O-])C(=O)[O-] RXN-12019 SO3 APS [O-]S([O-])=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OS(=O)([O-])=O)([O-])=O RXN-3165 CPD-1102 INDOLE_ACETATE_AUXIN C3(=C(CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXNQT-4357 CPDQT-428 CPDQT-427 C2(C=CC1(=C(C(CO)=CN1)C=2)) C(C1(=CNC2(=C1C=CC=C2)))SCC(N)C(=O)O RXN-10100 CPD-18475 CPD-10852 CC(C([O-])=O)C1(OC(=O)C(=C1)Cl)(Cl) CC(C([O-])=O)=C(Cl)C=C(C([O-])=O)Cl RXN-16587 CPD-17884 CPD-17885 CC2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC5(O)(C6(C(N4(C(NC(C)(C)C(=O)4)5))=CC=CC=6))) CC(=O)C4(N(C(C(=O)O)CC2(O)(C3(=C(N1(C(=O)C(C)(C)NC12))C=CC=C3)))C(=O)C5(=CC=CC=C(N=4)5)) RXN-13941 CPD-7252 CPD-14961 COC1(=CC=C(C=C1)C3(=C([O-])C(=O)C2(=C(O)C=C(O)C=C2O3))) COC1(C=CC(=CC=1)C2(OC4(C(C(=O)C=2OC3(OC(C(O)C(O)C(O)3)CO))=C(O)C=C(O)C=4))) PPPGPPHYDRO-RXN GDP-TP GUANOSINE-5DP-3DP C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(C(O)C(OP(=O)([O-])OP(=O)(O)[O-])1)N3(C=NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])OP(=O)(O)[O-])C1(OC(C(O)C(OP(=O)([O-])OP(=O)([O-])[O-])1)N3(C=NC2(C(=O)NC(N)=NC=23))) RXN-12037 CPD-13008 CPD-13010 C(C(CC1(=CC=C(C=C1)OC2(=CC(I)=C(C(I)=C2)O)))[N+])([O-])=O C(C(CC1(=CC=C(C=C1)OC2(=CC(I)=C(C=C2)O)))[N+])([O-])=O RXN-17378 CPD-9668 CPD-18788 C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O)C(=O)C1) C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O)C([N+])C1) RXN-13090 CPD-11572 CPD-17100 [CH](=O)C1(OC(CO)=CC=1) [CH](=O)C1(OC([CH]=O)=CC=1) PHENPRODIOLDEHYDROG-RXN CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL 2-3-DIHYDROXYPHENYL-PROPIONATE C(CCC1(=CC=CC(C(O)1)O))(=O)[O-] C(CCC1(C(=C(C=CC=1)O)O))([O-])=O RXN-8812 CPD-9125 CPD-9123 C1(SC2(C(O)(NC(=O)CCCC([N+])C(=O)[O-])C(=O)N(C(C(=O)[O-])=C(COC(=O)N)1)2)) COC1(NC(=O)CCCC([N+])C(=O)[O-])(C(=O)N2(C(C(=O)[O-])=C(COC(=O)N)CSC12)) RXN-15737 CPD-16743 CPD-16961 CC(O)(C)C1(O[CH]2(C(=CC(=O)1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC1(C)(OC23(OC1C(=O)C=C2[CH]4(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) RXN-9380 CPD-9995 NORSPERMIDINE C(CC[N+])[N+]CCC([N+])C([O-])=O C(CC[N+]CCC[N+])[N+] RXN-13795 CPD-14818 CPD-14816 CCC3(C[N+]4([CH](C[CH](C[CH]2(C1(C(=CC(O)=C(O)C=1)CC[N+]2)))3)C5(C(CC4)=CC(OC)=C(OC)C=5))) CCC3(C[N+]4([CH](C[CH](C[CH]2(C1(C(=CC(O)=C(OC)C=1)CC[N+]2)))3)C5(C(CC4)=CC(OC)=C(OC)C=5))) RXN-13150 CPD-14144 CPD-927 C2(=CC=C(O)C(C1(C=CC=CC(O)=1))=C2) C1(C=CC(=C(C=1)C2(=CC=CC(=C(O)2)O))O) RXN-15350 CPD-7117 CPD-7145 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) CC5(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(=C(C=3)C([O-])=CC(O)=C4))))O5) RXN-15385 CPD-6948 CPD-16621 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(C)(CC3)4)C)5C)(C)C)O)C))))C CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CC(O)C(CC3)4C)C)5C)(C)C)O)C))))C RXN-4510 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN CPD-4404 C4(=CC3([CH]2(OC1(C(=CC=C(O)C=1)C(O)2COC=3C=C(O)4)))) CC(C)=CCC4(=CC3([CH]2(OC1(C(=CC=C(O)C=1)C(O)2COC=3C=C(O)4)))) RXN-1143 5-HYDROXY-CONIFERALDEHYDE SINAPALDEHYDE COC1(=CC(C=CC=O)=CC(O)=C(O)1) COC1(C=C(C=CC=O)C=C(OC)C(O)=1) RXN-8519 CPD-8696 CPD-8709 CC(=C3(CC[CH]2(C1(C(C(CCC1)(C)C)CCC2=C3)C)))C CC(=C3(CCC2(C1(C(C(CCC1)(CO)C)CCC2=C3)C)))C RXN-17225 CPD-18630 CPD-18629 CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(O)CC CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(=O)CC RXN-3642 CPD-3141 CPD-3521 C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) COC3(C=C(C2(=C(OC=C(C1(C=CC(O)=CC=1))C(=O)2)C=3))O) RXN-17252 CPD-7061 CPD-18666 C=CC5(=C(C)C6(=CC1(C(C)C(CCC(=O)[O-])C(N=1)=C3([C-](C(OC)=O)C(=O)C2(C(C)=C(NC=23)C=C4(C(CC)=C(C)C(=N4)C=C5N6)))))) CCC1(=C(C)C3(=NC1=CC6(=C(C)C7(C(=O)[C-](C(OC)=O)C(=C2(C(CCC(=O)[O-])C(C)C(=N2)C=C5(C(C)=C(C=C)C4(OC34)(N5))))C(N6)=7)))) 2-CHLOROBENZOATE-12-DIOXYGENASE-RXN CPD-256 CATECHOL C(C1(=C(Cl)C=CC=C1))([O-])=O C1(C=CC(=C(C=1)O)O) RXN-17641 BUTANOL BUTANAL CCCCO CCC[CH]=O RXN-8011 BUTEIN CPD-7390 C(=CC(C1(=CC=C(C=C(O)1)O))=O)C2(C=C(C(=CC=2)O)O) C(C1(OC(C(C(C1O)O)O)OC2(C=C(O)C(=CC=2)C(C=CC3(C=C(C(=CC=3)O)O))=O)))O RXN-36 CPD-35 4-AMINO-BUTYRATE CC(=O)NCCCC(=O)[O-] C(C[N+])CC([O-])=O RXN-7598 7-METHYLXANTHINE 3-7-DIMETHYLXANTHINE CN1(C=NC2(NC(=O)NC(=O)C1=2)) CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) RXN-14165 CPD-8186 CPD-8097 C2(C1(=C(OC(=O)C=C1)C=C(O)C=2)) C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) 2-OCTAPRENYL-6-METHOXYPHENOL-HYDROX-RXN 2-OCTAPRENYL-6-METHOXYPHENOL OCTAPRENYL-METHOXY-BENZOQUINONE CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(=C(OC)C=C(C=1)O)O))C)C)C)C)C)C)C)C RXN-13285 CPD-14263 CPD-14264 CC(C)=CCCC(=CCCC(C)=CCCC=C(CCC=C(C)CCC(C)C(=C)C)C)C C=C(C)C(C)CCC(=CCCC(C)=CCCC=C(CCC=C(C)CCC(C)C(=C)C)C)C 3.1.3.40-RXN CPD-7167 CPD-7168 C1(NC(=[N+])N)(C(O)C(O)C(OP(=O)([O-])[O-])C(O)C(O)1) C1(NC(=[N+])N)(C(O)C(O)C(O)C(O)C(O)1) RXN-15959 CPD-17196 CPD-17199 CC(O)(C)C1(OC3(C2(OC(C(O)1)2)C4(O)(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) CC(C)=CCC7(C=CC6(=C(C5(=C(C4(C)(C2(C)(C(O)(C13(OC(C(O)C(OC1CC2)C(O)(C)C)3))CC[CH]4C5)))N6))C(CC=C(C)C)=7)) RXN-13842 CPD-10527 CPD-14857 COC2(C=C3(OC(C1(=CC=C(O)C(O)=C1))=C(OC)C(=O)C(=C(O)C(O)=2)3)) COC1(C(O)=CC(=CC=1)C2(OC3(C(C(=O)C=2OC)=C(O)C(O)=C(OC)C=3))) RXN-12735 CPD-13722 CPD-665 CCC(O)CC(=O)C(=O)[O-] CC[CH]=O R361-RXN CPD-701 CPD-702 CC1(C=CC(=CC=1)[N+](=O)[O-]) C(O)C1(C=CC(=CC=1)[N+]([O-])=O) RXN-15799 CPD-17021 CPD-17023 C6(C=C1(C(NC=C1CC3(NC(=O)C5(=C(N2(C(=O)C4(C(N=C23)=CC=CC=4)))C=CC=C5)))=CC=6)) C2(C=C1(C(=O)N6(C(=NC1=CC=2)C4(N(C3(NC5(C(C(O)3C4)=CC=CC=5)))C(=O)C7(C6=CC=CC=7))))) RXN-16252 CPD-17499 CPD-17498 CC1(C=CC=CCCC=CC=CC=CC=CC(C[CH]2(C(C)C(CC(CC(C(CCC(CC(CC(CC(=O)OC(C)C(C)C1O)O)O)O)O)O)(O)O2)O))O) CC1(C=CC=CCCC=CC=CC=CC=CC(C[CH]2(C(C([O-])=O)C(CC(CC(C(CCC(CC(CC(CC(=O)OC(C)C(C)C1O)O)O)O)O)O)(O)O2)O))O) MORPHINE-6-DEHYDROGENASE-RXN MORPHINE MORPHINONE C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(C=C4)O)O))(CC5)))) C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(C=C4)=O)O))(CC5)))) RXN-13677 CPD-14705 CPD-14706 CCCCCC(O)C(C[CH]=O)SCC([N+])C(=O)NCC([O-])=O CCCCCC(O)C(CC=O)SCC([N+])C(=O)[O-] PROSTAGLANDIN-E-SYNTHASE-RXN PROSTAGLANDIN-H2 5Z13E-15S-1115-DIHYDROXY-9-OXOPROS CCCCCC(O)C=CC2(C1(CC(OO1)C(CC=CCCCC(=O)[O-])2)) CCCCCC(O)C=CC1(C(CC=CCCCC(=O)[O-])C(=O)CC(O)1) RXN-6723 CPD-110 CPD-6442 C(C1(=CC=CC=C1O))([O-])=O COC(C1(C=CC=CC=1O))=O RXN-9103 DIHYDROXYNAPHTHOATE CPD-9608 C([O-])(=O)C1(=C(O)C2(=C(C(O)=C1)C=CC=C2)) C1(=CC=C2(C(C([O-])=CC(C(=C1)2)=O)=O)) RXN-9152 CPD-9674 OXALATE C(C([O-])=O)(Cl)Cl C([O-])(C(=O)[O-])=O RXN-15506 CPD-16747 CPD-8962 COC1(=C(C(=CC(=C1)C2(C5(=CC6(=C(C(OC)=C(C(C3(C2C(OC3)=O))OC4(C(C(C(O)C(O4)CO)O)O))5)OCO6))))OC)OC) COC1(=CC(=CC(OC)=C(OC)1)C2([CH]5(C(=O)OC[CH](C(O)C4(=C2C=C3(C(OCO3)=C(OC)4)))5))) 2.4.1.104-RXN CPD-14427 DAPHNIN C2(C=CC1(=CC=C(C(=C1O2)O)O))(=O) C2(C=C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)=C3(OC(=O)C=CC=23)) RXN-16960 CPD-15319 CPD-18283 CC(O)(C([O-])=O)CC([N+])C([O-])=O CC=C(C)C=CC=CCC(C)CC(C)C=CC(=O)C1(C(=O)NC(CC(O)(C([O-])=O)C)C(=O)1) 1.97.1.8-RXN TRICHLOROETHENE TETRACHLOROETHENE C(=C(Cl)Cl)Cl C(Cl)(Cl)=C(Cl)Cl RXN-8124 PRPP CPD-16964 C(OP(=O)([O-])[O-])C1(OC(OP([O-])(=O)OP([O-])(=O)[O-])C(O)C(O)1) C(OP([O-])(=O)[O-])C2(C(O)C(O)C(C1(C=CC(O)=CC=1))O2) RXN-4201 CPD-3402 CPD-4122 COC1(=CC=C2(C(=C1)O[CH]3(C4(C=CC(O)=CC(OC[CH]23)=4)))) COC1(=CC=C2(C(=C1)O[CH]3([CH]2COC5(=C3C=CC(OC4(OC(CO)C(O)C(O)C(O)4))=C5)))) RXN-12602 CPD-11534 CPD-13542 CC4(C3(CCC2(C1(CCCC(C1CCC2(C3)C=4)(C)C)C))) CC1(CCCC2(C3(CCC4(CC(CCC12)3C=C4C([O-])=O)))C)C RXN-14826 CPD-15732 CPD-15733 CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C4)O)=O)O))=O))O))OC5(OC(C)C(O)C([N+])C5))O CCC4(CC(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3C4)O)=O)OC))=O))O))OC5(OC(C)C(O)C([N+])C5))O R302-RXN FRUCTOSE-6P FRUCTOSE-16-DIPHOSPHATE C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) C(C1(C(C(C(O1)(COP(=O)([O-])[O-])O)O)O))OP([O-])(=O)[O-] RXN-11903 CPD-8246 CPD-12759 CC(=CCCC([CH]1(CCC(=CC1)C))=C)C CC1(CCC(CC=1)C2(=CCCC(C)(C)C2)) RXN-10423 CPD-11220 CPD-11222 C(=O)([O-])C1(C=C(Cl)C(O)C(O)C=1) C([O-])(=O)C1(C=C(C(=C(O)C=1)O)Cl) 2.6.1.7-RXN CPD-14736 CPD-476 C(=O)([O-])C([N+])CC(=O)C1(=C(N)C=CC=C1) C(C(CC(C1(C(=CC=CC=1)N))=O)=O)([O-])=O RXN-16527 CPD-14077 CPD-107 C1(CC=C([N+](C)1)C2(C=NC(O)=CC=2)) C[N+]CCCC(=O)C1(=CC=C(O)N=C1) RXN-2561 DELTA-TOCOPHEROL MPBQ CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=CC(O)=CC(=C(O1)2)C)) CC(CCCC(CCCC(C)CCCC(C)=CCC1(C=C(C=C(C)C=1O)O))C)C RXN-16372 CPD-17610 CPD-17607 C(OC(=O)C=CC1(C=CC(O)=CC=1))C=CC2(C=CC(O)=CC=2) C=CC(C=CC1(C=CC(O)=CC=1))C2(C=CC(O)=CC=2) MANGANESE-PEROXIDASE-RXN MN+2 MN+3 [Mn++] [Mn+++] RXN-14562 CPD-15432 CPD-15433 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC3(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(NC(=O)C)3))NC(C)=O))C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC4(OC(CO)C(O)C(OC3(OC(CO)C(O)C(O)C(OC2(OC(C)C(O)C(O)C(O)2))3))C(NC(=O)C)4))NC(C)=O))C)C)C)C)C)C)C RXN-14462 PHENYL-PYRUVATE CPD-15323 C([O-])(=O)C(=O)CC1(=CC=CC=C1) C(=O)([O-])CC(O)(C([O-])=O)CC1(C=CC=CC=1) RXN-4342 CPD-4261 CPD-791 CC1(OC2(C)(CCC1CC2))(C) CC1(C2(C(CC(O1)(CC2)C)O))C RXN-11929 CPD-12868 CYCLOEUCALENOL CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)C(=O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)C(O)CCC2(CC12CCC(C)34)5)))) RXN-17478 CPD-18887 CPD-18886 CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(=CC)C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-3284 2-HYDROXYISOFLAVANONE DAIDZEIN C3(C(C2(C(=O)C1(=CC=C(C=C1OC(O)2)O)))=CC=C(C=3)O) C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) METHELENE-THMPT-OXI-RXN METHYL-THMPT METHYLENETETRAHYDROMETHANOPTERIN CC([CH]1(N(C)C2(C(NC(=NC(NC(C)1)=2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) CC4([CH]3(C(C)N(C2(C=CC(CC(O)C(O)C(O)COC1(C(O)C(C(COP([O-])(=O)OC(C(=O)[O-])CCC(=O)[O-])O1)O))=CC=2))CN3C5(C(=O)NC(N)=NC(N4)=5))) PYRAMKIN-RXN PYRIDOXAMINE PYRIDOXAMINE-5P CC1(=NC=C(CO)C(C[N+])=C(O)1) CC1(C(=C(C(COP([O-])([O-])=O)=CN=1)C[N+])O) RXN-10853 CADAVERINE CPD-11764 C([N+])CCCC[N+] C1(CC=NCC1) 1.1.1.222-RXN P-HYDROXY-PHENYLPYRUVATE CPD-2222 C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) C1(C(CC(C([O-])=O)O)=CC=C(C=1)O) RXN-711 CPD-709 CPD-698 CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN66-492 CPD-8892 CPD66-56 CCCCCC=CCC=CC=CC=C[CH]1(O[CH]1CCCC(=O)[O-]) CCCCCC(O)C(O)C=CC=CC=CC=CC(O)CCCC(=O)[O-] RXN-8703 CPD-8921 CPD-8927 COC5(=CC(C3([CH]4(COC(C2(C=C1(OCOC1=CC=2)))[CH](CO3)4)))=CC=C(O)5) COC1(C=C(C=CC(O)=1)OC2(OC[CH]3(C(OC[CH]23)C4(=CC=C5(OCOC(=C4)5))))) RXN-10669 CPD-11464 CPD-11468 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)C)C)C)C)C RXN-15681 CPD-17046 CPD-17047 C(SC2(CC1(=CC=CC=C1))(NC(=O)C(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)(CO)NC(=O)2))C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O C(SC2(CC1(=CC=CC=C1))(NC(=O)C(SCC(C(NCC([O-])=O)=O)[N+])(CO)NC(=O)2))C(C(NCC([O-])=O)=O)[N+] 3.5.3.22-RXN AMIDINOPROCLAVAMINATE PROCLAVAMINATE C1(CCN(C(C(CCNC(N)=[N+])O)C(=O)[O-])1)=O C1(CC(=O)N1C(C(=O)[O-])C(O)CC[N+]) RXN-9820 INDOXYL CPD-10525 C2(C=CC1(=C(C(O)=CN1)C=2)) C4(C=CC3(=C(C(=O)C(=C1(C(=O)C2(=C(N1)C=CC=C2)))N3)C=4)) RXN0-6677 CPD-13314 CPD-13315 COC2(=CC(C=CC(=CC(CCC1(=CC(=C(C=C1)O)OC))=O)O)=CC=C(O)2) COC2(=CC(CCC(=CC(CCC1(=CC(=C(C=C1)O)OC))=O)O)=CC=C(O)2) GLYCOLATE-REDUCTASE-RXN GLYCOLLATE GLYOX C(C(=O)[O-])O [CH](C(=O)[O-])=O RXN-17578 ACETOL CPD-19002 CC(=O)CO CC(OCO)=O RXN-10607 LIOTHYRONINE CPD-11400 C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C(=O)([O-])C([N+])CC1(=CC(I)=C(C(I)=C1)OC3(C=CC(OC2(OC(C(=O)[O-])C(O)C(O)C(O)2))=C(I)C=3)) RXN-9583 CPD-10226 CPD-10227 C(OP(=O)([O-])[O-])C1(C(O)C([N+])C(O)(CO)O1) C(=[N+])C(O)C(O)COP([O-])(=O)[O-] RXN-9880 CPD-10623 CPD-10622 C1(=C(C(O)C(O)C(Cl)=C1Cl)Cl) C1(C(Cl)=C(O)C([O-])=C(Cl)C(Cl)=1) RXN-15610 CPD-16845 CPD-16846 C=CC(C)(C)C4(NC5(C(C(C1(C(=O)C(O)=C(C(=O)C(O)=1)C2(C3(C(NC=2)=CC=CC=3))))=4)=CC=CC=5)) C=CC(C)(C)C4(NC5(C(C(C1(C(=O)C(O)=C(C(=O)C(CC=C(C)C)=1)C2(C3(C(NC=2)=CC=CC=3))))=4)=CC=CC=5)) RXN-8410 CPD-845 CH4 CCl C RXN-17144 CPD-18532 CPD-18537 C([O-])(=O)C([N+])C(O)C(=O)C1(=C(N)C=CC=C1) C(=O)([O-])C(O)C(NC1(=C(N)C=CC=C1))C(=O)[O-] RXN-7853 CPD-7165 CPD-7166 CCCCCC1(=CC(=CC(=C1C([O-])=O)O)O) CCCCCC1(=CC(=C(C(=C1C([O-])=O)O)CC=C(CCC=C(C)C)C)O) RXN-13694 CPD-14735 CPD-7035 C1(OC(C(C(O)C1O)O)OCC3(C(O)C(O)C(O)C(OCCC2(C=CC=CC=2))O3)) C1(C=CC(CCO)=CC=1) RXN-7828 PELARGONIDIN-3-GLUCOSIDE-CMPD CPD-7137 C(O)C1(C(O)C(O)C(O)C(O1)OC3(=CC4(=C([O+]=C(C2(=CC=C(O)C=C2))3)C=C(C=C([O-])4)[O-]))) C(O)C5(C(C(C(C(OC3(=CC([O-])=CC2([O+]=C(C1(=CC=C(O)C=C1))C(=CC=23)OC4(C(O)C(O)C(O)C(CO)O4))))O5)O)O)O) CHOLESTANETETRAOL-26-DEHYDROGENASE-RXN 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL 3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX CC(CO)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC([CH]=O)CCCC(C)[CH]1(CC[CH]2(C(C)1C(O)C[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) 1.2.3.14-RXN CPD-692 CPD-693 CC(=CC=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O CC(=CC([O-])=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O 2-METHYLCITRATE-DEHYDRATASE-RXN CPD-622 CPD-1136 CC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-] CC(=C(CC([O-])=O)C([O-])=O)C([O-])=O RXN-6081 2-ACETO-LACTATE DIACETYL CC(=O)C(C)(O)C(=O)[O-] CC(C(C)=O)=O RXN-9446 CPD-10100 CPD-10079 C(OP(OP(OP([O-])(O)=O)([O-])=O)(=O)[O-])C1(C([N+])C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) C(OP([O-])(=O)[O-])C1(C([N+])C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) RXN-13789 CPD1F-437 CPD-520 C1(C=C(O)C(O)=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) RXN-9278 NONAPRENYL-4-HYDROXYBENZOATE CPD-9896 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C)C)C RXN-15062 CPD-15947 CPD-15946 CCC1(CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC2(OC(C)C(O)C([N+](C)C)C(O)2)) CCC1(C(C=C(C)C=CC(=O)C(C)CC(CCO)C(C(C)C(O)CC(=O)O1)OC2(OC(C)C(O)C([N+](C)C)C(O)2))C) RXN-8147 CPD-7710 CPD-7712 C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(=CC=4)OC)OC))(CC5)))) C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(CC=4)=O)OC))(CC5)))) 1.14.12.18-RXN BIPHENYL CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL C1(C=CC(=CC=1)C2(C=CC=CC=2)) C1(C=CC(=CC=1)C2(=CC=CC(O)C(O)2)) RXN-7485 CPD-6883 CPD-6884 C2(=CC3(OC1(C(=C(O)C=C([O-])C=1)C(=O)C(C=C(O)2)=3))) C1(=C([O-])C=C2(OC3(=CC(=C(O)C=C(C(=O)C(=C(O)1)2)3)O))) TOCOPHEROL-O-METHYLTRANSFERASE-RXN GAMA-TOCOPHEROL ALPHA-TOCOPHEROL CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=CC(O)=C(C)C(=C(O1)2)C)) CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(=C(C(O)=C(C)C(=C(O1)2)C)C)) RXN-8882 CPD-9217 CPD-9216 CC1(C[N+]2(C3(CC4(C(C)(C(C(C)C(CC1)2)3)CCC5(C4CC=C6(C(C)5CCC(O)C6)))))) CC7(C[N+]3(C(C(C2(C1(CCC4(C)(C5(CCC(CC(=CCC(C1CC23)4)5)OC6(OC(C(C(C6O)O)O)O))C))C))C)CC7)) RXN-8365 CPD-8163 CPD-8164 CCCCCC=CCC=CCCCCCCCC(OC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))COC(=O)CCCCCCCCCCCCCCC)=O CCC=CCC=CCC=CCCCCCCCC(OC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))COC(=O)CCCCCCCCCCCCCCC)=O RXN-11002 4-HYDROXY-BUTYRATE SUCC-S-ALD C(CCC([O-])=O)O C([CH]=O)CC(=O)[O-] PHENOLPHOS-RXN PHENOL PHENOL-PHOSPHATE C1(=CC=C(O)C=C1) C1(C=CC(=CC=1)OP(=O)([O-])[O-]) RXN-10925 CPD-11789 CPD-11888 C1(=CC4(=C(C=C1)NC3(C5(=C(C2(C(=O)NCC=2C=34))C6(=C(N5)C=CC=C6))))) CC1(OC(C(O)C(O)C(O)1)N6(C5(C3(NC2(C=CC=CC=2C=3C4(=C(C(=O)NC4)C=5C7(=C6C=CC=C7))))))) RXN-9243 CPD-9872 CPD-7158 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) AGMATINE-DEIMINASE-RXN AGMATHINE CPD-597 C(CCC[N+])NC(=[N+])N C(CCCNC(N)=O)[N+] MUCONOLACTONE-DELTA-ISOMERASE-RXN CPD-741 3-OXOADIPATE-ENOL-LACTONE C(=O)(CC1(C=CC(=O)O1))[O-] C1(CC(=O)OC=1CC([O-])=O) RXN-17481 CPD-18889 CPD-18890 CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CC=C5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-969 GLYCOLLATE GLYOX C(C(=O)[O-])O [CH](C(=O)[O-])=O RXN-7246 CPD-6747 CPD-6746 C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)C(O)1) C1(O)(C(O)C(O)C(OP([O-])([O-])=O)C(O)C(O)1) RXN-13124 CPD-14127 CPD-4824 C(O)C1(C(O)C(O)C(O)C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C(O)C1(OC(C(O)C([N+])C(O)1)OC3(C(C(OC2(C(O)C(O)C(O)C(CO)O2))C([N+])CC3[N+])O)) RXN-16197 CPD-9293 CPD-9295 C=CC=S C=CC1(SC=CCS1) RXN-12041 G3P CPD-9189 C(OP(=O)([O-])[O-])C(O)C(=O)[O-] C(C(C([O-])=O)OC1(C(C(C(C(O1)CO)O)O)O))OP([O-])([O-])=O TRANS-RXN-275 CPD-17894 CPD-17894 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])OC1(OC(CO)C(O)C(O)C(O)1))C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])OC1(OC(CO)C(O)C(O)C(O)1))C RXN-11999 CPD-12932 CPD-12936 CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=O GART-RXN 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE C([N+])C(=O)NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) C(NC=O)C(=O)NC1(C(O)C(O)C(COP([O-])(=O)[O-])O1) RXN-9978 TYRAMINE DOPAMINE C1(C=C(O)C=CC(CC[N+])=1) C(CC1(C=C(C(=CC=1)O)O))[N+] RXN-8908 S-METHYL-L-CYSTEINE CPD-9277 CSCC(C([O-])=O)[N+] C(=O)([O-])C([N+])CS(=O)C RXN-15405 CPD-16641 CPD-16640 CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(O)C(C(C(C)O5)O)O)) CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(OC)C(C(C(C)O5)O)O)) RXN-7656 CPD-6997 CPD-6998 C3(C(C1(C(C2(=CC(=C(C=C(OC1O)2)O)O))=O))=CC=C(C=3)O) C3(C(C1(=COC2(=CC(O)=C(O)C=C(C(=O)1)2)))=CC=C(O)C=3) CYTIDEAM-RXN DEOXYCYTIDINE DEOXYURIDINE C1(=CN(C(=O)N=C(N)1)C2(CC(O)C(CO)O2)) C1(=CN(C(=O)NC(=O)1)C2(CC(O)C(CO)O2)) RXN-15680 CPD-17045 CPD-17046 C(O)C2(O)(NC(=O)C(O)(CC1(=CC=CC=C1))NC(=O)2) C(SC2(CC1(=CC=CC=C1))(NC(=O)C(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)(CO)NC(=O)2))C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O MOXXANAU-RXN 2-CHLOROETHANOL CHLOROACETALDEHYDE C(Cl)CO C([CH]=O)Cl RXN-15836 ALPHA-CYCLOPIAZONATE CPD-17093 CC(=C2(C(N1(C(C5(C(C1C2=O)C3(C4(=C(NC=3)C=CC=C4C5))))(C)C))=O))[O-] CC(=C2(C(N1(C([CH]5([CH]([CH]1C2=O)C3(C4(C(NC(=O)3)=CC=CC=4C5))))(C)C))=O))[O-] RXN-8030 CPD-7414 CPD-7415 CC(=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCC=C(C)1))C=CC=C(C)C=CC2(C(C)=CCCC(C)(C)2) CC(C=CC=C(C)C=CC1(C(C)(C)CCC=C(C)1))=CC=CC=C(C)C=CC=C(C)C=CC2(C(C)=CC(CC(C)(C)2)O) RXN-15590 CPD0-1198 CPD-1134 C([O-])(=O)C(O)C(O)C(O)CO C(O)C(O)CC(=O)C(=O)[O-] RXN-11068 CPD-12019 CPD-12020 COC2(C=CC1(=C(C(CC=O)=CN1)C=2)) COC2(C=CC1(=C(C(CC(O)=O)=CN1)C=2)) 2.1.1.151-RXN COBALT-SIROHYDROCHLORIN COBALT-FACTOR-III CC1(CC(=O)[O-])(C2(=CC5(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C6(=CC4(=C(CC(=O)[O-])C(CCC(=O)[O-])=C3(C=C8(C(CCC(=O)[O-])=C(CC(=O)[O-])C7(C=C(C(CCC(=O)[O-])1)N2[Co--](N34)([N+]=56)[N+]=78)))))))) CC1(=C8([N+]4(=C(C=C7(N3(C(=CC5(C(CC(=O)[O-])=C(CCC(=O)[O-])C6(=CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C1N2[Co--]34[N+]=56))))C(CCC(=O)[O-])C(C)(CC(=O)[O-])7)))C(CCC(=O)[O-])C(C)(CC(=O)[O-])8))) RXN-8267 CPD-520 CPD-8013 C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) CC1(C(O)C(O)C(O)C(O1)OC3(C(=O)C4(C(O)=CC([O-])=CC(OC(C2(=CC=C(O)C(=C2)O))=3)=4))) RXN-9449 CPD-10080 CPD-10082 C(O)C2(C(NC(=O)C(CC1(C=CC(O)=CC=1))[N+])C(O)C(O2)N3(C4(=C(N=C3)C(N)=NC=N4))) CC(=O)NC(CC1(C=CC(O)=CC=1))C(=O)NC2(C(O)C(OC(CO)2)N3(C4(=C(N=C3)C(N)=NC=N4))) RXN-8223 STRICTOSIDINE-AGLYCONE 421-DEHYDROGEISSOSCHIZINE C=C[CH]4([CH](C[CH]3(C2(NC1(C=CC=CC=1C=2CC[N+]3))))C(C(=O)OC)=COC4O) C[CH]=C3(C=[N+]2(CCC4(C1(C=CC=CC=1NC([CH]2C[CH]3C(=CO)C(=O)OC)=4)))) RXN-663 CPD-1003 CPD-1004 CC(C1(C=CC(C=O)=CC=1))C CC(C1(C=CC(C([O-])=O)=CC=1))C RXN-15290 LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE LUTEOLIN-7-O-BETA-D-GLUCURONIDE C(C5(OC(OC1(C(C(C(C([O-])=O)OC1OC4(C=C3(C(C(C=C(C2(=CC=C(C(=C2)O)O))O3)=O)=C(C=4)O)))O)O))C(C(C5O)O)O))([O-])=O C4(=C(C1(OC3(C(C(C=1)=O)=C(C=C(OC2(C(C(C(C(C([O-])=O)O2)O)O)O))C=3)O)))C=C(C(=C4)O)O) RXN-8762 CPD-9041 CPD-9042 CC2(OC(=O)CC9(C)(C(CCC(=O)[O-])C1(=CC6(=[N+]5([Co--]34(N1C2(C8([N+]3=C(CC7(N4C(CC5=C(CCC(=O)[O-])C(C)(CC(=O)[O-])6)=C(CC(=O)[O-])C(CCC(=O)[O-])=7))C(C)(CCC(=O)[O-])C(CC(=O)[O-])=8))9)))))) CC1(C89(C(C)(CC(=O)O1)C(C3(N([Co--]46([N+]2(C(=C(CCC(=O)[O-])C(C)(CC(=O)[O-])C=2C=3)CC5(C)(N4C(C(CCC(=O)[O-])=C(CC(=O)[O-])5)=CC7(C(C)(CCC(=O)[O-])C(CC(=O)[O-])=C([N+]6=7)8)))))9))CCC(=O)[O-])) S-2-METHYLMALATE-DEHYDRATASE-RXN S-CITRAMALATE MESACONATE CC(O)(C(=O)[O-])CC(=O)[O-] CC(C([O-])=O)=CC([O-])=O RXN-9000 CPD-9459 CPD-9460 CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C CC6(CCC5(CCC1(C(=CC[CH]2(C1(CC[CH]3(C2(CCC(C3(C)C)OC4(C(C(C(C(O4)C(=O)[O-])O)O)O))C))C))[CH]5C6)C)C(=O)[O-])C RXN-16055 CPD1F-126 CPD-11446 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)C)C)C)C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(CCCC(O)(C)C)C)C RXN-11426 CPD-12401 CPD-12402 CSCCCCCCCC#N=O CSCCCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO RXN-8510 CPD-8693 CPD-8694 CC(C3(CC[CH]2(C1([CH](C(CCC1)(C=O)C)CC=C2C=3)C)))C CC(C)C1(=CC2([CH](CC1)C3(C)([CH](CC=2)C(C([O-])=O)(C)CCC3))) RXN-11802 CPD-12781 CPD-12783 CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC5(OC(CO)C(OC4(OC(CO)C(O)C(OC3(OC(COC(=O)C)C(O)C(O)C(OC2(OC(C([O-])=O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2))3))C(O)4))C(O)C(O)5))C)C)C)C)C)C)C CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC6(OC(CO)C(OC5(OC(CO)C(O)C(OC4(OC(COC(=O)C)C(O)C(O)C(OC3(OC(C([O-])=O)C(OC1(OC2(COC(C)(C(=O)[O-])OC(C(O)C(O)1)2)))C(O)C(O)3))4))C(O)5))C(O)C(O)6))C)C)C)C)C)C)C RXN-11097 CPD-7168 D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I C1(NC(=[N+])N)(C(O)C(O)C(O)C(O)C(O)1) C1(NC(=[N+])N)(C(O)C(=O)C(O)C(O)C(O)1) RXN-16439 CPD-7852 CPD-17662 CC(=CC=CC=C(C=CC=C(C=CC1(C(CC(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(CC2(C)C)O)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(C(O)C(C(C=1C)=O)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(CC2(C)C)O)C) RXN-9878 O-DICHLOROBENZENE CPD-10624 C1(C=CC(=C(Cl)C=1)Cl) C1(=C(C(Cl)=CC(O)C(O)1)Cl) RXN-12319 CPD-7612 CPD-13254 CC4(C)(C[CH]3(C2(=CC[CH]1(C6(C)([CH](CCC(C)1C(C)2CCC(C)3C(O)C4)C(C)(CO)C(OC5(OC(C(=O)[O-])C(O)C(O)C(O)5))CC6))))) CC7(C)(CC(O)C6(C)([CH](C5(=CC[CH]4(C3(C)(CCC(OC2(OC(C([O-])=O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(CO)O1))2))C(C)(CO)[CH]3CCC(C)4C(C)5CC6))))C7)) RXN-17437 CPD-18849 CPD-18850 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-17288 CPD-18690 CPD-18617 CC2(C(O)C(O)C(O)C(OC1(C=CC(C(OC)=O)=CC=1))O2) CC2(C(O)C(O)C(OC)C(OC1(C=CC(C(OC)=O)=CC=1))O2) RXN-13371 CPD-14343 CPD-1070 C(=O)([O-])C(=O)C=C1(C=CC(=O)O1) C([O-])(=O)C=CC(CC(=O)C([O-])=O)=O RXN-14413 CPD-15263 CPD-15264 CC(C)=CCC2(=C(C1(=CC=CC=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) CC(C)=CCC2(=C(C1(=CC=C(O)C=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) RXN-645 CPD-983 CPD-984 CC1(C(=O)NC(C=CC(C(=O)[O-])=O)=C(C=1)O) CC1(C(O)=NC(=C(C=1)O)O) RXN-698 CPD-7424 CPD-7279 CC(C=CC=C(C)[CH]=C=C1(C(O)(C)CC(O)CC(C)(C)1))=CC=CC=C(C)C=CC=C(C)C=CC23(C(C)(C)CC(O)CC(C)(O2)3) CC(C=CC12(C(CC(CC1(C)O2)O)(C)C))=CC=O 2-OCTAPRENYLPHENOL-HYDROX-RXN 2-OCTAPRENYLPHENOL 2-OCTAPRENYL-6-HYDROXYPHENOL CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C RXN-11937 CPD-12912 CPD-12914 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C([CH]=O)C(O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C([O-])=O)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-11653 CPD-12616 CPD-12617 CC(C=CC=C(C=CC=C(C=CCC(OC)(C)C)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=CC(=O)C(OC)(C)C)C)C)C CC(C=CC=C(C=CC=C(C=CC(=O)C(OC)(C)C)C)C)=CC=CC=C(C=CC=C(C)C=CC=C(C=CC(=O)C(OC)(C)C)C)C RXN-12399 CPD-13377 CPD-13375 C8(C(C(C(C(OCC7(OC(OC3(C(O)C(O)C(OC(COC1(C(C(C(CO1)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))3)OC5(C(O)C(O)C(OC(COC4(C(C(C(CO4)O)O)O))5)OC6(C(O)C(O)C(O)OC(CO)6))))C(O)C(O)C(O)7))O8)O)O)O) C1(C(C(C(C(O1)OCC2(OC(C(O)C(O)C(O)2)OC4(C(O)C(O)C(OC(COC3(C(C(C(CO3)O)O)O))4)OC6(C(O)C(O)C(OC(COC5(C(C(C(CO5)O)O)O))6)OC7(C(O)C(O)C(O)OC(CO)7)))))O)O)O) RXN-16073 CPD-17316 CPD-17318 CC1(C(C(=O)[O-])=C(O)C(C)=C(O)C(C)=1) CC1(C(O)=C(C)C(O)=C(C(=O)[O-])C(CO)=1) RXN-13838 CPD-10510 CPD-14852 COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=C3)OC)) COC1(=CC(=CC=C(OC)1)C2(OC3(C(C(=O)C=2OC)=C(O)C=C(OC)C=3))) RXN-12920 CPD-13949 OLEANDOMYCIN CC5(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(OC4(OC(C)CC(C(OC3(OC(CO)C(O)C(O)C(O)3))4)[N+](C)C))5) CC4(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(OC2(CC(OC)C(O)C(C)O2))C(C)C(OC3(OC(C)CC(C(O)3)[N+](C)C))4) RXN-11513 1-3-7-TRIMETHYLXANTHINE 3-7-DIMETHYLXANTHINE CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) RXN-11383 CPD-15633 CPD0-1083 [CH](=O)C(O)C(O)C(O)C(O)C(=O)[O-] C(C(C(C(C(C([O-])=O)O)O)O)O)O RXN-9275 DIHYDROCHELIRUBINE CPD-9893 C2(C5(=C6(OCOC(=CC(OC)=C(C1(C=CC3(C=C4(OCOC(=CC(C=1N(C)2)=3)4))))5)6))) C[N+]2(=CC5(=C6(OCOC(=CC(OC)=C(C1(C=CC3(C=C4(OCOC(=CC(C=12)=3)4))))5)6))) RXN-8301 CPD-8080 CPD-2190 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O 2.1.1.120-RXN 12-HYDROXYDIHYDROCHELIRUBINE DIHYDROMACARPINE C2(C5(=C6(OCOC(=CC(OC)=C(C1(=CC(O)=C3(C=C4(OCOC(=CC(=C1N(C)2)3)4))))5)6))) C2(C5(=C6(OCOC(=CC(OC)=C(C1(=CC(OC)=C3(C=C4(OCOC(=CC(=C1N(C)2)3)4))))5)6))) M-CRESOL-METHYLCATECHOL-RXN CPD-108 4-METHYLCATECHOL CC1(C=CC(=CC=1)O) CC1(C=CC(O)=C(C=1)O) RXN-16689 CPD-17932 CPD0-2579 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC4(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C([O-])=O)C(NC(C)C(=O)NC(C([O-])=O)CCCC(C(NC(C)C([O-])=O)=O)NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O[R3])C(O)C(NC(=O)C)1))C(CO)OC(C(NC(=O)C)2)O[R2]))=O)C(OC3(OC(CO)C(O[R1])C(O)C(NC(=O)C)3))C(CO)O4))([O-])=O)C)C)C)C)C)C)C CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC(NC(=O)C(C)NC(=O)C(CCCC([N+])C([O-])=O)NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O[R1])C(O)C(NC(=O)C)1))C3(COC(C(NC(=O)C)2)O3)))C([O-])=O)C(NC(C)C([O-])=O)=O)NC(=O)C(C)OC5(C(OC4(OC(CO)C(O[R3])C(O)C(NC(=O)C)4))C(CO)OC(C(NC(=O)C)5)O[R2]) RXN-12159 CPD-13056 CPD-13052 C(O)C1(C(O)C(O)C(O1)N3(C2(=C(C(=NC=N2)N)C(=C3)C#N))) C2(=C(C(N)=O)C1(C(N)=NC=NC=1N2C3(C(C(C(CO)O3)O)O))) RXN-14188 5-HYDROXY-CTP CPD-15158 C(C2(C(C(O)C(N1(C(N=C(C(O)=C1)N)=O))O2)O))OP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O C(C2(C(C(O)C(N1(C(N=C(C(O)=C1)N)=O))O2)O))OP([O-])([O-])=O 1.14.20.1-RXN PENICILLIN-N DEACETOXYCEPHALOSPORIN-C CC2(C)(S[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C(C(=O)[O-])2)) CC2(CS[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C=2C(=O)[O-])) RXN-10626 CPD-9087 CPD-11423 CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCO)C)CO)C)C RXN-7788 ENT-COPALYL-DIPHOSPHATE CPD-7097 CC(=CCOP([O-])(=O)OP([O-])([O-])=O)CC[CH]1(C2(CCCC(C)(C)[CH](CCC(=C)1)2)C) C=CC1(CC[CH]2(C3(CCCC(C)(C)[CH](CCC(=C1)2)3)C))C RXN-15637 CPD-16866 CPD-16867 CC(=O)C1(C=CC(S(=O)(=O)[O-])=CC=1) CC(=O)OC1(C=CC(S(=O)(=O)[O-])=CC=1) RXN-8348 CPD-8122 CPD-8123 C(OP([O-])(=O)OP([O-])(=O)OCC1(OC(C(O)C(O)1)N2(C=NC3(C(N)=NC=NC2=3))))C5(O[CH]4(NC6(N=C(NC(=O)C(N[CH]4C(=C5[S-])S)=6)N))) C(OP([O-])(=O)[O-])C2(C1(S[Mo](=O)(=O)SC=1[CH]3([CH](O2)NC4(=C(N3)C(=O)NC(N)=N4)))) DCDPKIN-RXN DCDP DCTP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(=O)([O-])[O-])([O-])=O C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O 2-AMINOMUCONATE-REDUCTASE-RXN 2K-ADIPATE CPD-8742 C(CC(=O)C(=O)[O-])CC(=O)[O-] C([O-])(=O)CC=CC(=O)C(=O)[O-] RXN-17090 CPD-18475 CPD-10847 CC(C([O-])=O)C1(OC(=O)C(=C1)Cl)(Cl) CC(C([O-])=O)=C1(OC(=O)C(Cl)=C1) RXN-9981 S-NORLAUDANOSOLINE S-RETICULINE C1([N+]C(C2(C(C1)=CC(=C(C=2)O)O))CC3(=CC(=C(O)C=C3)O)) C1([N+](C(C2(=C(C1)C=C(C(=C2)O)OC))CC3(=CC(=C(OC)C=C3)O))C) RXNQT-4351 CPD-1881 INDOLEYL-CPD C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])[S-]) C2(NC1(C=CC=CC=1C(CC#N)=2)) RXN-10106 CPD-10847 CPD-10844 CC(C([O-])=O)=C1(OC(=O)C(Cl)=C1) CC(C([O-])=O)C(C=C(Cl)C(=O)[O-])=O RXN-16581 CPD-17874 CPD-17875 C(=O)(N)C1(=C([O-])CC2(O)(C(O)(C1=O)C(=O)C4(C(C(O)2)=CC3(C(=C(O)C=C(O)C=3)C(O)=4)))) COC2(C=C3(C=C1(C(O)C4(O)(CC([O-])=C(C(=O)N)C(=O)C(O)(C(=O)C1=C(O)C(=C(O)C=2)3)4)))) RXN-7682 HYPOXANTHINE XANTHINE C1(NC2(=C(N=1)N=CNC(=O)2)) C12(NC(=O)NC(C=1N=CN2)=O) RXN-7983 CPD-7227 CPD-7291 C1(CC(C([O-])=O)[N+]1CCC([N+]CCC(O)C(=O)[O-])C(=O)[O-]) C1(C(O)C(C([O-])=O)N1CCC([N+]CCC(O)C(=O)[O-])C(=O)[O-]) RXN-7777 NARINGENIN-CMPD CPD-7080 C3(=C(C2(OC1(C(=C(C=C(C=1)O)O)C(C2)=O)))C=CC(=C3)O) COC3(C=CC(C2(OC1(C=C(C=C(C=1C(C2)=O)O)[O-])))=CC=3) RXN-17457 CPD-18860 CPD-18874 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(CO)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-7741 CPD-7064 CPD-7063 CCC1(C(C)=C(NC=1CC4(=C(C)C5(C(=O)[C-](C(OC)=O)C(=C2(C(CCC(=O)[O-])C(C)C(=N2)CC3(C(C)=C(C=C)C(=O)N3)))C(N4)=5)))C=O) CCC1(C(C)=C(NC=1C=C4(C(C)=C5(C(=O)[C-](C(OC)=O)C(C2(C(CCC(=O)[O-])C(C)C(N=2)=CC3(C(C)=C(C=C)C(=O)N3)))=C(N4)5)))C=O) RXN-12031 CPD-13009 CPD-11428 C(C(CC1(=CC(I)=C(C=C1)OC2(=CC=C(C=C2)O)))[N+])([O-])=O C(=O)([O-])C([N+])CC1(C=CC(=CC=1)OC2(C=CC(O)=CC=2)) RXN-4843 CPD-4741 CPD-4742 C=C(C2(CC1(C(CC(C=C1CO)=O)C)CC2))C C=C(C2(CC1(C(CC(CC(C=O)1)=O)C)CC2))C RXN-15659 CPD-15430 CPD-16883 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)O)NC(C)=O))C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP([O-])(=O)OC1(C(C(C(C(O1)CO)O)OC2(OC(CO)C(O)C(O)C(O)2))NC(C)=O))C)C)C)C)C)C)C RXN-8459 CPD-8647 CPD-8636 CC(CCC1(=CC=C(C=C1)O))=O CC(C=CC1(=CC=C(C=C1)O))=O RXN-13092 CPD-17103 CPD-14105 C([O-])(=O)C1(OC(C(O)O)=CC=1) C([O-])(=O)C1(OC(C([O-])=O)=CC=1) RXN-10128 CPD-10868 CPD-9151 C1(=CC(Cl)=CC(=C1)O) C1(C=C(C(=C(C=1)Cl)O)O) RXN-13515 CPD-14505 CPD-14504 C=C2(CC36(CC(OC1(OC(CO)C(O)C(O)C(O)1))2CCC(C5(C(CC3)C(C(OC4(OC(CO)C(O)C(O)C(O)4))=O)(C)CCC5)C)6)) C=C3(CC47(CC(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))3CCC(C6(C(CC4)C(C(OC5(OC(CO)C(O)C(O)C(O)5))=O)(C)CCC6)C)7)) RXN-15043 L-1-LYSOPHOSPHATIDATE CPD-8268 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)O CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)[O-])=O RXN-15742 CPD-16965 CPD-7652 C(OP([O-])(=O)[O-])C2(C(O)C(O)C(C1(C=CC(NC(CC([O-])=O)C([O-])=O)=CC=1))O2) C(OP([O-])(=O)[O-])C2(C(O)C(O)C(C1(C=CC(N)=CC=1))O2) RXN-8810 DEACETYLCEPHALOSPORIN-C CPD-9124 C(O)C2(CS[CH]1(N(C(=O)C(NC(=O)CCCC([N+])C(=O)[O-])1)C=2C(=O)[O-])) C1(SC2(C(NC(=O)CCCC([N+])C(=O)[O-])C(=O)N(C(C(=O)[O-])=C(COC(=O)N)1)2)) RXN-17519 CPD-17070 PROTOHEME CC1(=C8(C=C4(C(C)=C(CCC([O-])=O)C5(C=C3(C(CCC([O-])=O)=C(C)C2(=CC7(C(CCC(=O)[O-])=C(C)C6(=CC(=C(CCC([O-])=O)1)N([Fe--](N23)([N+]4=5)[N+]6=7)8)))))))) C=CC1(C(C)=C7(C=C8(C(C)=C(CCC(=O)[O-])C6(=[N+]([Fe--]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8)))) RXN-3163 INDOLE-3-ACETYL-BETA-6-D-GLUCOSE INDOLE_ACETATE_AUXIN C3(=C(CC(OCC1(OC(C(O)C(C(O)1)O)O))=O)C2(C(=CC=CC=2)N3)) C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) RXN-118 CPD-204 CPD-229 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C2(O)(CC3(C1)(C([CH]4(C(C(=O)[O-])(C)C(O)C(=O)C=C([CH](CC2)3)4))C([O-])=O))) RXN-13152 CPD-14150 CPD-14151 CC(C)C1(C=CC=CC(O)=1) CC(C)C1(C=CC=C(O)C(O)=1) RXN-10648 CPD1F-129 CPD-11456 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC2(=CC=C(C)C(C)=C(C)2))C RXN-15899 CPD-17132 CPD-17134 CCC(C)C=C(C)C=CC=CC(=O)C2(C(=O)NC(CC1(C=CC(O)=CC=1))C([O-])=2) CCC(C)C=C(C)C=CC=CC(=O)C1(C(=O)N([O-])C=C(C([O-])=1)C2(C=CC(O)=CC=2)) RXN-8437 CPD-8254 CPD-8255 C(C3(C(O)C(O)C(O)C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2))O3))O C(C4(C(O)C(O)C(O)C(OCC3(C(O)C(O)C(O)C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C(O)1))O2))O3))O4))O RXN-15352 CPD-16558 CPD-16559 CC6(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C5(=C(C=3)C([O-])=CC(OC4(OC(CO)C(O)C(O)C(O)4))=C5))))O6) CC7(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C6(C(C=3)=C([O-])C=C(OC5(OC(COC(=O)C4(C=CC(O)=CC=4))C(O)C(O)C(O)5))C=6))))O7) URA-PHOSPH-RXN DEOXYURIDINE DEOXY-D-RIBOSE-1-PHOSPHATE C1(=CN(C(=O)NC(=O)1)C2(CC(O)C(CO)O2)) C1(C(O)C(CO)OC1OP(=O)([O-])[O-]) RXN-9564 CPD-10201 CPD-10206 CCC1(C(=O)C([O-])=C(C)O1) CC=C1(C(=O)C([O-])=C(C)O1) R605-RXN CPD-924 CATECHOL C(C=CC=C(C(=O)[O-])O)(OC1(=CC=CC=C1O))=O C1(C=CC(=C(C=1)O)O) RXN-13065 CPD-124 SUCC-S-ALD C[N+]CCCC(=O)[O-] C([CH]=O)CC(=O)[O-] RXN-15121 CPD-15056 CPD-16013 CC=C(N)C(=O)[O-] CCC(=N)C(=O)[O-] CHORISMATE-SYNTHASE-RXN 3-ENOLPYRUVYL-SHIKIMATE-5P CHORISMATE C=C(C(=O)[O-])OC1(CC(C(=O)[O-])=CC(OP(=O)([O-])[O-])C(O)1) C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) RXN-17643 BUTANAL BUTYRIC_ACID CCC[CH]=O CCCC(=O)[O-] RXN-14167 COUMARATE CPD-14005 C(=O)([O-])C=CC1(=CC=C(O)C=C1) C([O-])(=O)C=CC1(C=CC(O)=CC(O)=1) RXN-10906 NOREPINEPHRINE CPD-11875 C1(C=C(O)C(=CC=1C(C[N+])O)O) COC1(=C(O)C=CC(C(O)C[N+])=C1) CYCLOHEXANONE-MONOOXYGENASE-RXN CYCLOHEXANONE CPD-101 C1(CCC(CC1)=O) C1(OCCCCC1)=O 1.14.21.6-RXN CPD-4186 CPD-4187 CC(C)CCCC([CH]4(C1(C)([CH](C2([CH](CC1)C3(C)([CH](CC=2)CC(O)CC3)))CC4)))C CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3(C2=CC=C4(C(C)3CCC(O)C4)))) RXN-15957 CPD-17194 CPD-17195 CC(O)(C)C1(OC2(C(C=O)(C(O)C1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC(O)(C)C1(OC3(C2(OC(C1)2)C4(C(C)(CC3)C5(C)([CH](CC4)CC6(=C5NC7(=C6C=CC=C7)))))) RXN-13840 CPD-10510 CPD-14853 COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=C3)OC)) COC3(=CC(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=C3)OC)) 2.6.1.56-RXN D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I C1([N+])(C(O)C(O)C(O)C(NC(=[N+])N)C(O)1) C1(NC(=[N+])N)(C(O)C(=O)C(O)C(O)C(O)1) RXN4FS-23 CPD4FS-8 CPD-7731 CC(=CCO)C=CC1(C(C)(C)CC(=O)C=C(C)1)O CC(=CC(=O)[O-])C=CC1(O)(C(C)(C)CC(=O)C=C(C)1) RXN-12733 CPD-13720 CPD-13770 C[Se+](C)CCC=O C[Se+](C)CCC(=O)[O-] RXN-15029 CPD-7733 CPD-15913 CC(C)=CCCC(C)=CCCC(C)=CCC2(C(C1(C=CC=CC=1N(C(C)=2)O))=O) CC(C)=CCCC(C)=CCCC(C)=CCC12(OC(C)1N(C3(C=CC=CC(C2=O)=3))O) RXN-16254 CPD-17500 CPD-17499 CC1(C=CC=CCCC=CC=CC=CC=CC(C[CH]2(C(C)C(CC(CC(CCCC(CC(CC(CC(=O)OC(C)C(C)C1O)O)O)O)O)(O)O2)O))O) CC1(C=CC=CCCC=CC=CC=CC=CC(C[CH]2(C(C)C(CC(CC(C(CCC(CC(CC(CC(=O)OC(C)C(C)C1O)O)O)O)O)O)(O)O2)O))O) RXN-6721 CPD-674 CPD-6421 C(=O)([O-])C=CC1(=CC=CC=C1) COC(C=CC1(C=CC=CC=1))=O RXN-7261 CREATININE CPD-593 CN1(CC(=O)NC(=N)1) CNC(N)=[N+] RXN-14988 COUMARATE CPD-676 C(=O)([O-])C=CC1(=CC=C(O)C=C1) C([O-])(=O)C=CC1(C=C(O)C(O)=CC=1) RXN1G-137 CPD1G-1344 CPD1G-1344 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OCC3(OC(C(C(C3O)O)O)OC4(C(C(C(C(O4)CO)O)O)O)) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OCC3(OC(C(C(C3O)O)O)OC4(C(C(C(C(O4)CO)O)O)O)) RXN-11747 CPD-12708 CPD-12710 C(F)[CH]=O C(F)C(O)C([N+])C(=O)[O-] RXN-14313 CPD-15209 CPD-15213 C3(=O)(NC(CC1(C=CC(O)=CC=1))C(=O)NC(CC2(C=CC(O)=CC=2))3) C1(=O)(NC3(C(=O)NC1CC2(C=CC(O)=C(C=2)C4(C=C(C3)C=CC(O)=4)))) RXN-12600 CPD-13542 CPD-13544 CC1(CCCC2(C3(CCC4(CC(CCC12)3C=C4C([O-])=O)))C)C CC1(CCCC2(C)(C3(CCC4(CC(CCC12)3C=C4C([O-])=O))))C=O RXN-8694 13-HYDROXYLUPININE CPD-8918 C4(CC(O)CC3(C1(CC(C2(CCCC(N(C1)2)=O))C[N+]34))) CC=C(C(OC4(CC3(C1(CC(C2(CCCC(N(C1)2)=O))C[N+]3CC4))))=O)C RXN-8623 DOPAMINE CPD-8851 C(CC1(C=C(C(=CC=1)O)O))[N+] C(CC1(=CC(C(C=C1)=O)=O))[N+] RXN-9154 CPD-9673 CPD-9676 C(CO)(Cl)(Cl)Cl C(O)C1(OC(OCC(Cl)(Cl)Cl)C(O)C(O)C(O)1) RXN-11530 CPD-3945 CPD-12496 CC(C)C(C)CC(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-10425 CPD-11222 CPD-11223 C([O-])(=O)C1(C=C(C(=C(O)C=1)O)Cl) C(=O)([O-])C(O)=CC(=CC(Cl)=O)C(=O)[O-] RXN-13238 CPD-14209 CPD-14210 CC(O)C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(OC1(OCC(O)(C)C([N+]C)C(O)1))C(O)2))O3) CC([N+])C3(C(O)C(O)C([N+])C(OC2(C([N+])CC([N+])C(OC1(OCC(O)(C)C([N+]C)C(O)1))C(O)2))O3) RXN-16525 CPD-17775 CPD-17735 CC1(C(O)C3(N(C1)C(=O)C(C(O)C)NC(=O)C(NC(C2(N(CC(O)C2)C(=O)C(C(O)C)NC(C([N+])CC(O)C(O)NC3=O)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4))) CCCCCOC7(C=CC(C6(C=CC(C5(C=CC(C(=O)NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NC(O)C(O)C3)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4)))=O))=CC=5))=CC=6))=CC=7) 2.1.1.109-RXN 6-DEMETHYLSTERIGMATOCYSTIN STERIGMATOCYSTIN C5(=C[CH]4(C3(=C(C=C(C2(C(C1(C(=CC=CC=1OC=23)O))=O))O)O[CH]4O5))) COC5(C=C2(C([CH]1([CH](OC=C1)O2))=C4(OC3(C(=C(C=CC=3)O)C(=O)C4=5)))) RXN-16853 CPD-9849 CPD-18194 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCCC(C)=CCC2(=C(C)C(=O)C1(=C(C=CC=C1)C(=O)2)))C CC(=CCCC(C)=CCCC(C)=CCCC(C)CCCC(C)=CCC2(=C(C)C(=O)C1(=C(C=CC=C1)C(=O)2)))CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CO RXN-15099 CPD-13834 CPD-13835 CCC1(C(C)C=CC(C(C)CC(C)C(C(C)C(C(C(=O)O1)C)=O)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CCC1(C(O)(C)C=CC(C(C)CC(C)C(C(C)C(C(C(=O)O1)C)=O)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) RXN-13212 CPD-14177 CPD-14188 C([N+])C1(OC(C([N+])C(O)C(O)1)OC4(C(C(OC3(C(C([N+])CC([N+])C(OC2(OC(CO)C(O)C(O)C([N+])2))3)O))OC4CO)O)) C(O)C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(C=O)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) RXN-14759 CPD-10750 CPD-15642 CC3(C(C(C(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)O3)NC(C)=O)O)=O) CC3(C(=O)C(C(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)O3)NC(C)=O)O) INOSINEKIN-RXN INOSINE IMP C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) C(OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC=NC=23))) 6-HYDROXYNICOTINATE-REDUCTASE-RXN CPD-283 6-HYDROXY-NICOTINATE C1(=O)(NC=C(C(=O)[O-])CC1) C1(=C(C=CC(=N1)O)C(=O)[O-]) RXN-14464 CPD-15324 CPD-15325 C([O-])(=O)C(C(O)C(=O)[O-])CC1(C=CC=CC=1) C([O-])(=O)C(C(=O)C(=O)[O-])CC1(C=CC=CC=1) RXN-9076 INDOLE_ACETATE_AUXIN CPD-9567 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C1(=C(CC(=O)[O-])C3(C=CC=CC(N1C2(C(C(C(C(O2)CO)O)O)O))=3)) RXNQT-4168 CPDQT-37 CPDQT-28 CSCCCCC(C(O)C(=O)[O-])C(=O)[O-] CSCCCCCC(=O)C([O-])=O OCTAPRENYL-METHYL-METHOXY-BENZOQ-OH-RXN OCTAPRENYL-METHYL-METHOXY-BENZQ OCTAPRENYL-METHYL-OH-METHOXY-BENZQ CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1) RXN-8754 CPD-9017 CPD-9016 C2(N=CC1(=C(N=C(O)N1)N=2)) C1(NC2(N=C(NC(C(=N1)O)=2)O)) RXN-684 CPD-1023 CPD-12313 CC(N(O)CCC[N+])=O CC(=O)N(O)CCCNC(=O)CC(O)(C([O-])=O)CC(NCCCN(O)C(=O)C)=O RXN66-494 5Z8Z11Z14Z17Z-EICOSAPENTAENOATE CPD66-68 CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-] CCC(O)C=CC=CCC=CCC=CCC=CCCCC(=O)[O-] RXN-10888 S-SCOULERINE CPD-11852 C1(N4([CH](C2(=C(C1)C=C(C(=C2)O)OC))CC3(=C(C(=C(OC)C=C3)O)C4))) COC1(=C(O)C2(=C(C=C1)C=C3([N+](=C2)CCC4(=C3C=C(O)C(OC)=C4)))) RXN-12292 CPD-7600 BUTANAL CC=CC=O CCC[CH]=O R225-RXN CPD-338 CPD-349 C(=O)([O-])CCCCC[CH]=O C([O-])(=O)CCCCCCS RXN-9819 INDOLE CPD-10523 C2(C=CC1(=C(C=CN1)C=2)) C2(C=CC1(NC(O)C(O)C=1C=2)) RXN-7913 DCMP DCDP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP([O-])([O-])=O C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(=O)([O-])[O-])([O-])=O RXN-17542 CPD-18946 ANILINE CCC1(C=CC=C(CC)C(N)=1) C1(C=CC(N)=CC=1) RXN-15674 CPD-16905 CPD-16908 CC2(C=C1(C=CC(C)C(CCC(O)CC(O)CC([O-])=O)[CH]1CC2)) CC2(C=C1(C=CC(C)C(CCC(O)CC(O)CC([O-])=O)[CH]1C(O)C2)) RXN8J2-3 CPD8J2-2 CPD8J2-3 C(C1(C(C(C(C(OC(CC([O-])=O)C(=O)[O-])O1)[N+])O)O))O C(C1(C(C(C(C(OC(CC(=O)[O-])C([O-])=O)O1)NC(=O)C(CS)[N+])O)O))O 2-NITROPHENOL-2-MONOOXYGENASE-RXN CPD-258 CATECHOL C1(C=CC(=C(C=1)[N+](=O)[O-])[O-]) C1(C=CC(=C(C=1)O)O) RXN0-4621 CPD0-882 CPD0-881 CC(C([O-])=O)OC2(C(O)C1(COC(O1)C(NC(C)=O)2)) CC(OC1(C(C(OC(C1O)COP([O-])([O-])=O)O)NC(=O)C))C([O-])=O RXN-13824 CPD-679 CPD-14845 CC5(CCC([O-])=O)(C(CC([O-])=O)[CH]3(N=C(CC1(C(CCC([O-])=O)=C(CC(=O)[O-])C(C)(N=1)CC2(N=C(C(C)(CC([O-])=O)C=2CCC([O-])=O)C=C4(C(C(C3(C)N4)(C)CC([O-])=O)CCC(=O)[O-]))))5)) CC3(C1(C(CCC([O-])=O)=C(C)C(C)(N=1)CC2([N+]=C(C(C)(CC([O-])=O)C=2CCC([O-])=O)C=C5(C(C(C([CH]4(C(C(CCC([O-])=O)(C)C3=N4)CC([O-])=O))(C)N5)(C)CC([O-])=O)CCC(=O)[O-])))) RXN-8306 CPD-2189 CPD-8080 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O RXN-6523 CPD1F-120 CPD-6201 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) RXN66-170 CPD-3188 CPD-2749 C1(=O)(CC[CH](N(CO)1)C2(C=NC=CC=2)) C1(=O)(CC[CH](N1)C2(C=NC=CC=2)) TRIMETHYLLYSINE-DIOXYGENASE-RXN N6N6N6-TRIMETHYL-L-LYSINE 3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE C[N+](CCCCC(C([O-])=O)[N+])(C)C C[N+](CCCC(C(C([O-])=O)[N+])O)(C)C RXN-17142 CPD-18532 CPD-18544 C([O-])(=O)C([N+])C(O)C(=O)C1(=C(N)C=CC=C1) C(C(C(O)C(C1(C(=CC=CC=1)N))=O)=O)([O-])=O RXN-9581 CPD-10224 CPD-10225 C(O)C1(C(O)C([N+])C(O)C(O)O1) C(OP([O-])([O-])=O)C1(OC(O)C(O)C([N+])C(O)1) RXN-7282 CPD-6761 OXOPENTENOATE C=CC=C(C([O-])=O)O C=CCC(=O)C(=O)[O-] RXN-4243 CPD-4143 CPD-4162 CCC(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)C=CC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) BUTYRATE-KINASE-RXN BUTYRIC_ACID BUTYRYL-P CCCC(=O)[O-] CCCC(OP([O-])([O-])=O)=O RXN3O-3797 PYRIDOXAL_PHOSPHATE AMINO-HYDROXYMETHYL-METHYL-PYR-P CC1(N=CC(=C(C=1O)C=O)COP(=O)([O-])[O-]) CC1(N=CC(COP(=O)([O-])[O-])=C(N=1)N) RXN-16981 CPD-18300 CPD-18301 CN3(C(=O)C1(C(=CC=CC=1)NC(=O)C(=CC2(=CC=C(OC)C=C2))3)) CN4(C(=O)C1(C(=CC=CC=1)NC(=O)C3(OC(C2(=CC=C(OC)C=C2))3)4)) RIBOSYLNICOTINAMIDE-KINASE-RXN NICOTINAMIDE_RIBOSE NICOTINAMIDE_NUCLEOTIDE C(O)C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)N)C=2)) RXN-15795 CPD-17018 CPD-17019 C(O)C(O)C(O)C1(C(O)C(O)C(O)C(OP([O-])(=O)[O-])O1) C(O)C(O)C(O)C4(C(O)C(O)C(O)C(OP([O-])(=O)OP([O-])(=O)OCC1(C(O)C(O)C(O1)N2(C=NC3(=C2N=C(N)NC(=O)3))))O4) PABASYN-RXN CHORISMATE 4-AMINO-4-DEOXYCHORISMATE C=C(C(=O)[O-])OC1(C(O)C=CC(C([O-])=O)=C1) C=C(C(=O)[O-])OC1(C([N+])C=CC(C([O-])=O)=C1) RXN0-3901 PUTRESCINE GAMMA-GLUTAMYL-PUTRESCINE C([N+])CCC[N+] C([N+])CCCNC(=O)CCC([N+])C(=O)[O-] RXNQT-4330 CPDQT-285 CPDQT-286 CSCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) CSCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) BETA-PHOSPHOGLUCOMUTASE-RXN CPD-448 GLC-6-P C(O)C1(OC(C(C(C1O)O)O)OP([O-])([O-])=O) C(C1(OC(C(C(C1O)O)O)O))OP([O-])([O-])=O LINBBSPON-RXN 245-DNOL 25-DICHLOROPHENOL C1(C(Cl)C(Cl)=CC(C(Cl)=1)O) C1(C(Cl)=CC(=C(C=1)Cl)[O-]) RXN-12778 CHOLESTEROL CPD-13684 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-15765 CPD-16985 CPD-16986 C=CC(C)(C)C35(C6(C(NC(N2(C(=O)C(N1(C(=O)C4(C(N=C1C2C3)=CC=CC=4)))C))5)=CC=CC=6)) C=CC(C)(C)C35(C6(C(N(C(C)=O)C(N2(C(=O)C(N1(C(=O)C4(C(N=C1C2C3)=CC=CC=4)))C))5)=CC=CC=6)) 1.1.1.288-RXN CPD-7279 CPD-692 CC(C=CC12(C(CC(CC1(C)O2)O)(C)C))=CC=O CC(=CC=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O RXN-15035 CPD-8355 L-1-GLYCEROPHOSPHORYLETHANOL-AMINE CCCCCCCCC=CCCCCCCCC(OCC(O)COP([O-])(=O)OCC[N+])=O C(OP([O-])(OCC(CO)O)=O)C[N+] RXN-8884 CPD-9212 CPD-9211 CC1(CCC6(N(C1)C7(CC5(C8(CC=C4(CC(OC3(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(O)3))CCC(C)4C(CCC(C)5C(C(C)6)7)8)))))) CC3(C[N+]2(C1(CC4(C(C1C(C2CC3)C)(C)CCC5(C4CC=C9(C5(C)CCC(OC6(OC(C(O)C(C6OC7(OC(C)C(C(C7O)O)O))OC8(OC(CO)C(C(C8O)O)O))CO))C9)))))) RXN-15060 CPD-15945 CPD-15944 CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC2(OC(C)C(O)C([N+](C)C)C(O)2))C) CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC2(OC(C)C(O)C([N+](C)C)C(O)2))CO) RXN-10927 CPD-11894 CPD-11889 CC1(C(O)(C(O)=O)CC(O1)N6(C5(C3(NC2(C=CC=CC=2C=3C4(=C(C(=O)NC4)C=5C7(=C6C=CC=C7))))))) CC45(N8(C1(C=CC=CC=1C3(=C(C6(=C(C2(C(=O)NCC=23))C7(=C(N(C(O4)CC(O)(C(O)=O)5)6)C=CC=C7)))8)))) RXN-16308 CPD-17565 CPD-17568 C1(=CC(C(CC1=N(=O)[O-])=N(=O)[O-])=O) C1(CC(C(CC([N+]([O-])=O)1)[N+](=O)[O-])=O) 1.14.13.103-RXN CPD-9440 CPD-9442 CC(=CCC1(=C(O)C=C(O)C2(C(=O)CC(OC1=2)C3(=CC=C(O)C=C3))))C CC(C)=CCC1(=C3(C(=C(C=C1[O-])O)C(CC(C2(C=CC(=CC(O)=2)O))O3)=O)) RXN-9245 CPD-6481 CPD-9875 C=CCC1(C=CC(=C(C=1)OC)O) CC(OCC=CC1(=CC(=C(C=C1)O)OC))=O RXN-8367 CPD-8165 CPD-8166 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCCCCC)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O RXN-13536 CPD-7035 PHENYLACETALDEHYDE C1(C=CC(CCO)=CC=1) [CH](=O)CC1(=CC=CC=C1) RXN-16195 CPD-17444 CPD-17443 C=CCSCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O C=CCSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O RXN-8578 META-XYLENE 3-METHYLBENZYL-ALCOHOL CC1(C=CC=C(C=1)C) CC1(C=C(C=CC=1)CO) DHDOGALDOL-RXN 2-DEHYDRO-3-DEOXY-D-GLUCONATE GLYCERALD C(=O)([O-])C(=O)CC(O)C(O)CO [CH](=O)C(O)CO RXN-7244 CPD-6742 CPD-6744 C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)1) RXN-16885 CPD-18213 CPD-18211 CC2(C1(C(=O)C3(C(OC=1C=C([O-])C=2)=CC4(C(=O)C([O-])=CC(=O)C(C(O)=3)=4)))) CC2(C1(C(=O)C3(C(OC=1C=C([O-])C=2)=C(O)C4(C(=O)C([O-])=CC(=O)C(C(O)=3)=4)))) RXN-8009 CPD-3041 BUTEIN C2(C=C(O)C=CC(C=CC(=O)C1(C(=CC(O)=CC=1)O))=2) C(=CC(C1(=CC=C(C=C(O)1)O))=O)C2(C=C(C(=CC=2)O)O) RXN-7487 CPD-6882 CPD-6886 C3(C=C1(C(OC2(C(C1=O)=C(C=C([O-])C=2)O))=C(C=3)O)) C2(C1(C(=O)C3(=C(O)C=C([O-])C=C(OC=1C(O)=C(O)C=2)3))) RXN-12043 CPD-13023 CPD-13021 C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(C=C(I)C(O)=C(I)C=2)) C([N+])CC1(=CC(I)=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) RXN-15100 CPD-13830 CPD-13832 CCC1(C(C)C=CC(C(C)CC(C)C(C(C(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) CCC1(C(O)(C)C=CC(C(C)CC(C)C(C(C(=O)O1)C)OC2(C(C(CC(C)O2)[N+](C)C)O))=O) RXN-15407 CPD-16643 CPD-16642 CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)OC))=O)))O) CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(O)=C12)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))O) RXN-16539 CPD-17793 CPD-17786 CC3(C1(OC2(C(Cl)=C(OC)C=C(OC)C(C(=O)1)=2))C(OC)=CC(=O)C=3) CC3(C1(OC2(C(Cl)=C(OC)C=C(OC)C(C(=O)1)=2))C(OC)=CC(=O)C3) RXN-13929 CPD-8004 CPD-14946 COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C([O-])=2)=C(O)C=C(O)C=3))) COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C(OC)=2)=C(O)C=C(O)C=3))) 1.2.1.66-RXN S-HYDROXYMETHYLMYCOTHIOL CPD1G-121 CC(=O)NC(CSCO)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) CC(=O)NC(CSC=O)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) RXN-9842 CPD-7238 CPD-10586 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC(CO)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) RXN-14434 CPD1F-766 CPD-15005 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=CC=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) RXN-12320 CPD-13254 CPD-13255 CC7(C)(CC(O)C6(C)([CH](C5(=CC[CH]4(C3(C)(CCC(OC2(OC(C([O-])=O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(CO)O1))2))C(C)(CO)[CH]3CCC(C)4C(C)5CC6))))C7)) CC8(C(O)C(O)C(O)C(OC7(C(O)C(O)C(CO)OC(OC6(C(O)C(O)C(C(=O)[O-])OC(OC4(CCC3(C)([CH]5(CC=C2(C(C)(CCC1(C)(C(O)CC(C)(C)C[CH]12))C(C)(CC[CH]3C(CO)(C)4)5)))))6))7))O8) RXN-9148 CPD-9669 VALIDAMYCIN-A C(C1(C(C(C(C(C=1)[N+]C2(C(C(C(C(C2)CO)O)O)O))O)O)O))O C(C1(C(C(C(C(C=1)[N+]C2(C(C(C(C(C2)CO)OC3(OC(C(C(C3O)O)O)CO))O)O))O)O)O))O RXN-9892 2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE CPD-279 C([O-])(=O)CC1(Cl)(OC(=O)C=C1) C([O-])(=O)C=CC(=CC([O-])=O)Cl RXN-9447 CPD-10079 CPD-10101 C(OP([O-])(=O)[O-])C1(C([N+])C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) C(O)C1(C([N+])C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) RXN-661 CPD-1001 CPD-1002 CC(C1(C=CC(C)=CC=1))C CC(C1(C=CC(CO)=CC=1))C DEHYDDEOXGALACTKIN-RXN 2-DEHYDRO-3-DEOXY-D-GALACTONATE DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE C(O)C(O)C(O)CC(C(=O)[O-])=O C(OP(=O)([O-])[O-])C(O)C(O)CC(=O)C([O-])=O KDO-8PPHOSPHAT-RXN KDO-8P KDO C(OP([O-])(=O)[O-])C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) C(O)C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) DIMETHYLMALEATE-HYDRATASE-RXN CPD-61 DIMETHYLMAL-CPD CC(C(=O)[O-])C(C)(O)C(=O)[O-] CC(=C(C)C(=O)[O-])C(=O)[O-] RXN-9057 CPD-9532 CPD-9533 COC1(C=C(C(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O)))OC) COC2(C(=CC3(OC[CH]4(OC1(C(=CC=C(C=1)O)C([CH](C(C=2)=3)4)=O))))OC) RXN-16750 CPD-18065 CPD-18066 CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC3(C([O-])=O)(O[CH](C(C[N+])O)C(O)C(O)C3))OP([O-])([O-])=O)) CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC3(C([O-])=O)(O[CH](C(C[N+])O)C(O)C(OP([O-])([O-])=O)C3))OP([O-])([O-])=O)) RXN-16870 CPD-18199 CPD-17940 CC(=O)NC1(C(=O)NC(=CS)C(S)=1) CC(=O)NC1(C(=O)NC2(=CSSC=12)) RXN-9876 CPD-10621 CPD-10622 C1(=C(Cl)C(Cl)(O)C(O)C(Cl)=C(Cl)1) C1(C(Cl)=C(O)C([O-])=C(Cl)C(Cl)=1) 3.1.3.57-RXN INOSITOL-1-4-BISPHOSPHATE D-MYO-INOSITOL-4-PHOSPHATE C1(O)(C(O)C(OP(=O)([O-])[O-])C(O)C(O)C(OP([O-])([O-])=O)1) C1(O)(C(O)C(O)C(OP(=O)([O-])[O-])C(O)C(O)1) RXN1G-807 CPD1G-83 CPD1G-768 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OCC3(OC(C(O)C(O)C(O)3)OP(=O)([O-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C) CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OCC3(OC(C(C(C3O)O)O)OC4(C(C(C(C(O4)COP([O-])(=O)[O-])O)O)O)) RXN-14412 CPD-13722 CPD-9166 CCC(O)CC(=O)C(=O)[O-] CCC(O)=CC(=O)C(=O)[O-] RXN-9421 CPD-10064 CPD-10065 C=C(C)C1(CCC(C)OC(=O)C1) C=C(C)C(CCC(O)C)CC([O-])=O DXPREDISOM-RXN 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE DEOXYXYLULOSE-5P CC(O)(CO)C(O)COP([O-])([O-])=O CC(=O)C(O)C(O)COP([O-])(=O)[O-] RXN-17007 CPD-6947 CPD-12830 CC(CCCC(CCCC(C)CCCC(=CCC2(=CC(=O)C1(C(=CC=CC=1)C(=O)2)))C)C)C CC(CCCC(CCCC(C)CCCC(=CCC2(C=C(O)C1(=C(C=CC=C1)C(O)=2)))C)C)C RXN-12649 CPD-1763 CPD-13616 CC1(=CC3(CC(C)(C)CC2(C(C)CCC12)3)) CC1(CCC3(C(CO)=CC2(CC(C)(C)CC123))) RXN-11931 CPD-12907 CPD-12908 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(CO)C(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C([CH]=O)C(O)CCC(C)1[CH]2CCC(C)34)))) RXN-12255 CPD-6443 CPD-13175 C(C1(=CC=CC=C1))(=O)OCC2(C=CC=CC=2) C(C1(O)(C(=O)CCC=C1))(OCC2(C=CC=CC=2))=O R211-RXN CPD-152 2K-ADIPATE C([O-])(=O)CC(C([O-])=O)(O)CCCC(=O)[O-] C(CC(=O)C(=O)[O-])CC(=O)[O-] THYMIDYLATESYN-RXN DUMP TMP C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) CC1(=CN(C(=O)NC(=O)1)C2(CC(O)C(COP(=O)([O-])[O-])O2)) R216-RXN CPD-301 CPD-319 C(=O)([O-])CCCCC(O)(C([O-])=O)CC(=O)[O-] C(CCCCC(=CC(=O)[O-])C([O-])=O)([O-])=O R364-RXN CPD-704 CPD-705 C([O-])(=O)C1(C=CC([N+]([O-])=O)=CC=1) C(=O)([O-])C1(C=CC(NO)=CC=1) RXN-8797 MG-PROTOPORPHYRIN-MONOMETHYL-ESTER 13-HYDROXY-MAGNESIUM-PROTOPORP C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(CCC(=O)OC)C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(O)CC(=O)OC)C(N56)=C7))))8)))) RXN-11511 CPD-12475 CPD-12476 C1(=CC3(=C(C=C1)NC2(=C(C=CC=C2)3))) C1(=CC=C(N)C(=C1)C2(C=CC=C(O)C(O)=2)) RXN-8307 CPD-8074 CPD-8076 CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCCCCCCCCCCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O 2.3.1.167-RXN 10-DEACETYLBACCATIN-III BACCATIN-III CC3(=C4(C(O)C(=O)C5(C)(C(O)CC1(OCC(OC(C)=O)1C(C(OC(=O)C2(C=CC=CC=2))C(O)(CC(O)3)C(C)(C)4)5)))) CC3(C(O)CC2(O)(C(OC(C1(C=CC=CC=1))=O)[CH]4(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)2)=3)C(O)CC5(OCC(OC(=O)C)45)))) RXN-8331 CPD-8090 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)=O CCC=CCC=CCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C)=O RXN-10894 CPD-11859 CPD-11860 COC1(=C(O)C(=CC(C(=O)[O-])=C1)C2(=CC(C(=O)[O-])=CC(OC)=C(O)2)) COC2(C=C(C(=O)[O-])C=C(C1(=CC(C(=O)[O-])=CC(O)=C(O)1))C(O)=2) RXN-8178 CPD-7117 CPD-7844 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC2(C(O)C(O)C(CO)OC2OC4(C(C3(C=C(O)C(O)=C(O)C=3))=[O+]C5(=C(C=4)C([O-])=CC(O)=C5)))) RXN-10624 CPD-8693 CPD-8694 CC(C3(CC[CH]2(C1([CH](C(CCC1)(C=O)C)CC=C2C=3)C)))C CC(C)C1(=CC2([CH](CC1)C3(C)([CH](CC=2)C(C([O-])=O)(C)CCC3))) RXN-9308 CPD-9913 CPD-9915 CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C([O-])=O CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC1(OC(CO)C(O)C(O)C(O)1) 1.1.99.25-RXN QUINATE DEHYDROQUINATE C([O-])(=O)C1(O)(CC(O)C(O)C(O)C1) C1(C(O)C(O)C(=O)CC(O)(C([O-])=O)1) RXN-15635 2-KETO-ISOVALERATE 2-DEHYDROPANTOATE CC(C(C([O-])=O)=O)C CC(C(=O)C([O-])=O)(CO)C RXN-14405 CPD-15253 CPD-15257 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(OCC([N+])C(=O)[O-])([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C GLUTAMATE--METHYLAMINE-LIGASE-RXN METHYLAMINE N5-METHYLGLUTAMINE C[N+] CNC(=O)CCC([N+])C(=O)[O-] RXN-3942 DIOXINDOLE-3-ACETATE CPD-6362 C([O-])(=O)CC1(O)(C(=O)NC2(C=CC=CC1=2)) C1(C=CC2(NC(=O)C(O)C(C=1)=2)) RXN-10104 CPD-10842 CPD-10843 CC1(=CC(=C(C([O-])=O)Cl)OC(=O)1) CC(=CC(=O)C(C([O-])=O)Cl)C(=O)[O-] RXN-17092 CPD-18476 CPD-10633 C1(OC(C=C1)(C(Cl)C([O-])=O)Cl)(=O) C1(=CC(=O)OC(=C(Cl)C(=O)[O-])1) RXN-9286 CPD-9852 CPD-9903 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C TAGAKIN-RXN TAGATOSE-6-PHOSPHATE TAGATOSE-1-6-DIPHOSPHATE C(C1(OC(C(C1O)O)(O)CO))OP([O-])([O-])=O C(OP([O-])(=O)[O-])C1(OC(O)(COP([O-])([O-])=O)C(O)C1O) R218-RXN CPD-336 CPD-337 C(CCCCC(C(C(=O)[O-])O)C(=O)[O-])(=O)[O-] C(CCCCCC(C(=O)[O-])=O)([O-])=O RXN-9232 CPD-9862 CPD-9867 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C)C)C 1.8.5.1-RXN L-DEHYDRO-ASCORBATE ASCORBATE C(O)C(O)C1(C(=O)C(=O)C(=O)O1) C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) RXN-17459 CPD-18861 CPD-18877 CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(CO)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-16583 CPD-16968 CPD-17881 CC2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC4(C5(C(NC=4)=CC=CC=5))) CC2(NC(=O)C(N1(C(=O)C3(C(N=C12)=CC=CC=3)))CC4(O)(C5(C([N+]=C4)=CC=CC=5))) RXN-8720 CPD-8949 CPD-8950 C1(OC(=O)C7(=C(C6(=C(O)C(=C(C=C(C(=O)OC5(C1OC(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))5))6)O)O))C(O)=C(O)C(O)=C7)) C8(OC(=O)C%14(C(C%13(C(O)=C(C(OC1(C(=CC(O)=C(O)C(O)=1)C(=O)OC6(C(OC(=O)C2(C=C(O)C(O)=C(O)C=2))C4(OC(C3(=C(C(O)=C(C(=C3)O)O)C7(C(C(OCC4OC(OC(C5(C=C(O)C(O)=C(O)C=5))=O)6)=O)=CC(O)=C(O)C(O)=7)))=O))))=CC(C(=O)OC%12(C8OC(OC(C9(C=C(O)C(O)=C(O)C=9))=O)C(OC(=O)C%10(C=C(O)C(O)=C(O)C=%10))C(OC(=O)C%11(C=C(O)C(O)=C(O)C=%11))%12))=%13)O))=C(O)C(O)=C(O)C=%14)) RXN-15372 CPD-15005 CPD-16602 C(O)C1(C(C(O)C(O)C(O1)OC2(C=C([O-])C5(=C(C=2)[O+]=C(C3(C=C(C(O)=CC=3)O))C(OC4(C(O)C(C(O)C(CO)O4)O))=C5)))O) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=CC(O)=C(O)C=2))=[O+]C6(C(C=3)=C([O-])C=C(OC5(OC(COC(=O)C4(C=CC(O)=CC=4))C(O)C(O)C(O)5))C=6))) 1.1.1.247-RXN CODEINE CODEINONE C[N+]2(CCC13(C4(OC5(=C1C(CC2C3C=CC(O)4)=CC=C(OC)5)))) C[N+]2(CCC13(C4(OC5(=C1C(CC2C3C=CC(=O)4)=CC=C(OC)5)))) RXN-13041 --CAMPHOR CPD-14062 CC1(C)([CH]2(CC(=O)C1(C)CC2)) CC1(C)([CH]2(CC(=O)C1(CC(O)2)C)) RXN-12033 CPD-13010 CPD-11428 C(C(CC1(=CC=C(C=C1)OC2(=CC(I)=C(C=C2)O)))[N+])([O-])=O C(=O)([O-])C([N+])CC1(C=CC(=CC=1)OC2(C=CC(O)=CC=2)) RXN-4845 CPD-4743 CPD-4744 C=C(C)C1(CCC2(C1)(C(C)CC(O)CC(C=O)2)) C=C(C2(CC1(C(C(C(CC1C=O)O)O)C)CC2))C RXN-16580 CPD-17873 CPD-17874 C(=O)(N)C1(=C([O-])CC2(O)(C(O)(C1=O)C(=O)C4(C(C2)=CC3(C(=C(O)C=C(O)C=3)C(O)=4)))) C(=O)(N)C1(=C([O-])CC2(O)(C(O)(C1=O)C(=O)C4(C(C(O)2)=CC3(C(=C(O)C=C(O)C=3)C(O)=4)))) RXN-8847 CPD-9168 CPD-9169 C(C1(C(=CC=CC=1)[N+](=O)[O-]))(=O)[O-] C(C1(C(=CC=CC=1)NO))(=O)[O-] RXN-10834 CPD-11735 CPD-11737 C(=O)([O-])P([O-])(O)=O C1(N)(C=CN(C(=O)N=1)C2(OC(C(O)C(O)2)COP([O-])(=O)OP([O-])(=O)C(=O)[O-])) RXN-13799 CPD-14821 CPD-14822 C(O)C1(OC(C(O)C(O)C(O)1)OCC6(OC(OCC2(OC(C(O)C(O)C(O)2)OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O)))C(O)C(O)C(O)6)) C(O)C1(OC(C(O)C(O)C(O)1)OCC2(OC(C(O)C(O)C(O)2)OCC3(OC(C(O)C(O)C(O)3)OCC4(OC(C(O)C(O)C(O)4)OC5(C(C7(=C(OC=5C6(C=CC(O)=C(O)C=6))C=C(O)C=C(O)7))=O))))) RXN-11440 CPD-12397 CPDQT-412 CSCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO CSCCCCCC(S)=NO RXN-2482 FLUORENE 3-4DH3-4DHFLUORENE C1(=CC=C3(C(=C1)CC2(C(=CC=CC=2)3))) C1(C=C2(C(=CC=1)C3(C(C(C=CC(C2)=3)O)O))) LINB2-RXN 245-DNOL 25-DDOL C1(C(Cl)C(Cl)=CC(C(Cl)=1)O) C1(=C(Cl)C(C=C(Cl)C(O)1)O) RXN-9362 CPD-12120 CPD-12128 CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)))C)C)C CC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C)=C(O)C2(C=CC=CC(C(O)=1)=2)))C)C)C RXN-9566 FRUCTOSE-16-DIPHOSPHATE CPD-10204 C(C1(C(C(C(O1)(COP(=O)([O-])[O-])O)O)O))OP([O-])(=O)[O-] CC1(=C([O-])C(=O)CO1) RXN-17067 CPD-18437 ACTINOMYCIN-D CC(C)C1(C(=O)N3([CH](C(N(C)CC(N(C(C(C)C)C(=O)OC(C)C(C(N1)=O)NC(=O)C2(C=CC(C)=C(C(N)=2)O))C)=O)=O)CCC3)) CC(C)C1(C(=O)N7([CH](C(N(C)CC(N(C(C(C)C)C(=O)OC(C)C(C(N1)=O)NC(=O)C6(C=CC(C)=C2(C(N=C5(C(O2)=C(C)C(=O)C(N)=C(C(=O)NC4(C(OC(C(C(C)C)N(C)C(=O)CN(C)C(=O)[CH]3(CCCN3C(C(C(C)C)NC(=O)4)=O))=O)C))5))=6)))C)=O)=O)CCC7)) RXN-15354 CPD-16560 CPD-16561 CC8(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C7(C(C=3)=C([O-])C=C(OC6(OC(COC(=O)C5(C=CC(OC4(OC(CO)C(O)C(O)C(O)4))=CC=5))C(O)C(O)C(O)6))C=7))))O8) CC9(C(O)C(O)C(O)C(OCC1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=C(O)C(O)=C(O)C=2))=[O+]C8(C(C=3)=C([O-])C=C(OC7(OC(COC(=O)C6(C=CC(OC5(OC(COC(=O)C4(C=CC(O)=CC=4))C(O)C(O)C(O)5))=CC=6))C(O)C(O)C(O)7))C=8))))O9) RXN-12854 CPD-252 CPD-13900 C(=O)C(CC([N+])C(=O)[O-])=CC=C(C(=O)[O-])O C([O-])(=O)C1(CC(C=N1)=CC=C(C(=O)[O-])O) HYPOTAURINE-DEHYDROGENASE-RXN HYPOTAURINE TAURINE C([N+])CS([O-])=O C(S(=O)(=O)[O-])C[N+] RXN-14240 CPD-12724 CPD-15172 C1(C=CC(=CC=1)C2(=CC(=O)C3(=C(O2)C=C(O)C(O)=C(O)3))) C1(C=CC(=CC=1)C2(=CC(=O)C3(C(O2)=CC(=O)C(=O)C(O)=3))) RXN-9066 CPD-9547 CPD-9546 C(C3(=C2(NC1(=CC=CC=C1N=C2C=CC3=O))))([O-])=O C1(=CC=C2(NC3(=CC(C=CC(=NC(=C1)2)3)=O))) RIBULP3EPIM-RXN RIBULOSE-5P XYLULOSE-5-PHOSPHATE C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O C(OP([O-])(=O)[O-])C(O)C(O)C(=O)CO RXN-11896 CPD-12871 CPD-6959 COC1(C=C(C=C(C=1)C=CC2(C=CC(=CC=2)O))O) COC1(C=C(C=C(C=1)C=CC2(C=CC(=CC=2)O))OC) RXN-12731 CPD-12025 CPD-13719 C[Se+](C)CCC([N+])C(=O)[O-] C[Se+](C)CCC[N+] RXN-10973 CPD-11937 CPD-11939 C1(OP([O-])(=O)[O-])(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])OP(O)(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])OP([O-])(=O)[O-])C(OP([O-])([O-])=O)1) 1.2.7.6-RXN GAP G3P [CH](=O)C(O)COP(=O)([O-])[O-] C(OP(=O)([O-])[O-])C(O)C(=O)[O-] RXN-15955 CPD-16956 CPD-17192 CC(O)(C)C1(OC2(C(C)(C(O)C1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC(O)(C)C1(OC2(C(CO)(C(O)C1)[CH]3(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) RXN-13846 CPD-14858 CPD-14859 COC4(=CC(O)=C3(C(=O)C(=C(C2(C(OC1(C(C(C(O)C(O1)CO)O)O))=C(O)C(OC)=CC=2))OC3=C4)OC)) COC2(=C(OC1(C(C(C(O)C(O1)CO)O)O))C(=CC=C(OC)2)C3(OC4(C(C(=O)C=3OC)=C(O)C=C(OC)C=4))) RXN-8925 VANILLIN CPD-9327 COC1(C(=CC=C([CH]=O)C=1)O) COC1(C(=CC=C(C=1)C[N+])O) RXN-13528 HOP-2229-ENE CPD-14522 C=C(C)C5(CCC4(C)([CH](CCC2(C)([CH](CC[CH]1(C3(C)(CCCC(C)(C)[CH](CCC(C)12)3)))4))5)) CC(CCC3(OC(N2(C=NC1(C(=NC=NC(N)=1)2)))C(O)C(O)3))C4(CCC5(C)([CH]4CCC6(C)([CH]5CC[CH]7(C(C)6CC[CH]8(C(C)7CCCC(C)(C)8))))) RXN-14986 CPD-1130 CPD-3618 CCC(C(=O)[O-])C(C([O-])=O)O CCCC(=O)C(=O)[O-] RXN-8504 13-HYDROPEROXYOCTADECA-911-DIENOATE CPD-8690 CCCCCC(C=CC=CCCCCCCCC(=O)[O-])OO CCCCC=COC=CC=CCCCCCCCC([O-])=O RXN-5721 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI QUINOLINATE C(=O)([O-])C(=C(C([O-])=O)N)C=C[CH]=O C1(=CC=C(C(C([O-])=O)=N1)C([O-])=O) RXN-13110 CPD-12479 CPD-9025 CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2)) CN2(C(=O)NC1(=C(NC=N1)C(=O)2)) RXN-13673 CPD-10806 CPD-14704 CCCCCC(O)[CH]=CC=O CCCCCC(O)C(C[CH]=O)SCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC([O-])=O RXN-11745 CPD-12707 CPD-12708 C(OP([O-])(=O)[O-])C(=O)C(O)C(O)CF C(F)[CH]=O RXN-8943 CPD-9374 CPD-9375 CC([N+])CO CC(C=O)[N+] RXN-17198 CPD-18590 CPD-11749 CC(C)CC(C(=O)[O-])NC(=O)C(C)NC(=O)C(CCP(=O)([O-])C)NC(C)=O CC(C)CC(C(=O)[O-])NC(=O)C(C)NC(=O)C(CCP([O-])(=O)C)[N+] RXN0-3922 GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH CPD-9000 [CH](=O)CCCNC(=O)CCC([N+])C(=O)[O-] C(CCC(C([O-])=O)[N+])(NCCCC(=O)[O-])=O R423-RXN CPD-743 CPD-745 C1(C2(CC3(CC1CC(C2)C3=O))) C2(C3(CC1(C(=O)OC(CC(C1)2)C3))) RXN3O-102 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX UBIQUINOL-30 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=C(C(O)=C1C)O)O))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=C(OC)C(OC)=C(O)1)O) 2.3.1.89-RXN DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE N-ACETYL-L-2-AMINO-6-OXO-PIMELATE C1(CC(=NC(C1)C([O-])=O)C([O-])=O) CC(=O)NC(CCCC(=O)C(=O)[O-])C(=O)[O-] RXN-10427 CPD-11224 CPD-11225 C([O-])(=O)C1(=CC=C(Cl)C(Cl)=C1) C([O-])(=O)C1(=C[CH](O)C(O)(Cl)C(Cl)=C1) RXN-2901 B-ALANINE MALONATE-S-ALD C(C[N+])C([O-])=O [CH](=O)CC([O-])=O RIBOFLAVINSYNREDUC-RXN CPD-1086 CPD-602 C(NC1(NC(NC(=O)C(N)=1)=O))C(O)C(O)C(O)COP([O-])(=O)[O-] C(OP(=O)([O-])[O-])C2(OC(NC1(=C(N)C(=O)NC(=O)N1))C(O)C(O)2) RXN-8696 CPD-8921 CPD-8922 COC5(=CC(C3([CH]4(COC(C2(C=C1(OCOC1=CC=2)))[CH](CO3)4)))=CC=C(O)5) C6(OC5(=CC(C3([CH]4(COC(C2(C=C1(OCOC1=CC=2)))[CH](CO3)4)))=CC=C5O6)) RXN-13514 CPD-14503 CPD-14504 C=C3(CC46(CC(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))3CCC(C5(C(CC4)C(C(O)=O)(C)CCC5)C)6)) C=C3(CC47(CC(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))3CCC(C6(C(CC4)C(C(OC5(OC(CO)C(O)C(O)C(O)5))=O)(C)CCC6)C)7)) RXN-13933 CPD-13511 CPD-14947 COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=C3)O)) COC3(=CC(O)=C2(C(=O)C(O)=C(C1(C=C(OC)C(O)=CC=1))OC2=C3)) RXN-16523 CPD-17711 CPD-17775 CCCCCC=CCC=CCCCCCCCC(NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NC(O)C(O)C3)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4)))=O))=O CC1(C(O)C3(N(C1)C(=O)C(C(O)C)NC(=O)C(NC(C2(N(CC(O)C2)C(=O)C(C(O)C)NC(C([N+])CC(O)C(O)NC3=O)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4))) RXN-7624 CPD1F-95 CPD1F-134 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-13541 CPD-14528 CPD-7035 C(O)C1(C(C(C(O)C(O1)OCCC2(C=CC=CC=2))O)O) C1(C=CC(CCO)=CC=1) RXN-13210 CPD-14186 CPD-14187 CC(=O)NC1(C(OC(CO)C(O)C(O)1)OC4(C(C(OC3(C(C([N+])CC([N+])C(OC2(OC(CO)C(O)C(O)C([N+])2))3)O))OC4CO)O)) C(O)C1(C(O)C(O)C([N+])C(O1)OC4(C(OC2(OC(C(C2O)OC3(OC(CO)C(O)C(O)C3[N+]))CO))C(C([N+])CC([N+])4)O)) RXN66-18 CPD-8613 CPD-8614 CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)(C([O-])=O)C(O)CC3)))CC4)))C CC(C)CCCC([CH]4(C1(C)([CH](C2(=C(CC1)C3(C)([CH](CC2)C(C)C(=O)CC3)))CC4)))C RXN-9074 INDOLE-3-ACETYL-ASP CPD-9568 C1(NC2(=CC=CC=C(C=1CC(NC(C(=O)[O-])CC([O-])=O)=O)2)) C2(=C(CC(NC(CC(=O)[O-])C([O-])=O)=O)C3(C=CC=CC(N(C1(C(C(C(C(O1)CO)O)O)O))2)=3)) RXN-9753 CPD-479 CPD-10468 CSCCC(C([O-])=O)=O CSCCC(C([O-])=O)O RXN-9724 CPD-10413 PELARGONIDIN-CMPD C1(=C(C=CC(O)=C1)C2(C(O)CC3(C(O2)=CC(O)=CC(O)=3))) C3(C(C2(=[O+]C1(C=C(C=C(C=1C=C2[O-])[O-])O)))=CC=C(C=3)O) 1.7.99.8-RXN HYDRAZINE NITROGEN-MOLECULE NN N#N RXN-12606 CPD-13573 CPD-13570 CC2(C)(CC(C1(CC=C(C([O-])=O)CC1))=CCC2) CC2(C)(CC(C1(O)(CC=C(C([O-])=O)CC1))=CCC2) RXN-8756 CPD-9026 CPD-234 CC1(C(=C(C(=CN=1)C=O)C(=O)[O-])O) CC1(=C(C(=C(C=N1)C([O-])=O)C([O-])=O)O) RXN-11647 CPD-11447 CPD-12611 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(O)(C)C)C)C)C)C)C)C)C RXN1G-1438 CPD1G-773 CPD1G-1353 CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCCCC3(CC(CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)3) CCCCCCCCCCCCCCCCCCCCCCCCC(C(OCC1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)))=O)C(O)CCCCCCCCCCCCCCCCCCCC3(CC(CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCCC)C)3) 1.2.1.53-RXN HYDRPHENYLAC-CPD 4-HYDROXYPHENYLACETATE [CH](=O)CC1(C=CC(O)=CC=1) C1(C=C(O)C=CC=1CC(=O)[O-]) 3.6.3.16-RXN CPD-763 CPD-763 [As](O)([O-])O [As](O)([O-])O RXN0-262 CPD-8123 CPD-582 C(OP([O-])(=O)[O-])C2(C1(S[Mo](=O)(=O)SC=1[CH]3([CH](O2)NC4(=C(N3)C(=O)NC(N)=N4)))) C(OP(=O)([O-])OP(=O)([O-])OCC3(O[CH]1(NC4(N=C(N)NC(=O)C(N[CH]1C2(=C(S[Mo](=O)(=O)S2)3))=4))))C5(OC(C(O)C(O)5)N7(C=NC6(C(=O)NC(N)=NC=67))) RXN-9611 CPD-10237 CPD-10236 CC2(C=CC=C(C)C(=O)NC1(C=C(O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(O)C(C)C(C(C)C(O)C(C)C(O)2)OC(=O)C)(C)C(=O)C=34)))) CC2(C=CC=C(C)C(=O)NC1(C=C(O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(OC)C(C)C(C(C)C(O)C(C)C(O)2)OC(=O)C)(C)C(=O)C=34)))) RXN-16786 CPD-8721 CPD-16534 CC(C)C1(=CC=C2(C(=C1)CC[CH]3(C(C)(C)CCCC(C)23))) CC(C)C1(=C(C=C2(C(=C1)CC[CH]3(C(C)(C)CCCC(C)23)))O) RXN-886 CPD-638 CPD-885 C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OCC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CC(O)CC(CO)([CH](CC2)3)4)C=O))C([O-])=O))) RXN-8835 CPD-9156 CPD-9158 C1(=CC(=CC=C1Cl)NO) C1(C=C(C(=CC=1Cl)O)N) CHOLINE-SULFATASE-RXN CPD-543 CHOLINE C[N+](CCOS(=O)(=O)[O-])(C)C C(CO)[N+](C)(C)C RXN-10665 CPD-11463 NEUROSPORENE CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C RXN-2224 3-HYDROXYPROPYL-GLUCOSINOLATE 3-BENZOYLOXYPROPYL-GLUCOSINOLATE C(O)CCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C(OC(C1(C=CC=CC=1))=O)CCC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2) 1.1.1.261-RXN SN-GLYCEROL-1-PHOSPHATE DIHYDROXY-ACETONE-PHOSPHATE C(OP([O-])(=O)[O-])C(O)CO C(C(=O)CO)OP([O-])([O-])=O 1.1.3.36-RXN S-TETRAHYDROCOLUMBAMINE S-TETRAHYDROBERBERINE C2(CC1(C=C(OC)C(O)=CC=1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))) C2(CC1(=CC5(OCOC(C=C1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))=5))) RXN66-361 18-HYDROXYCORTICOSTERONE ALDOSTERONE CC24(CCC(=O)C=C(CC[CH]1([CH]3(CCC(C(=O)CO)C(CO)(CC(O)[CH]12)3)))4) CC34([CH]2(C(O)CC1(C=O)([CH](CC[CH](C(=O)CO)1)[CH]2CCC3=CC(=O)CC4))) RXN-13826 CPD-14845 CPD-686 CC3(C1(C(CCC([O-])=O)=C(C)C(C)(N=1)CC2([N+]=C(C(C)(CC([O-])=O)C=2CCC([O-])=O)C=C5(C(C(C([CH]4(C(C(CCC([O-])=O)(C)C3=N4)CC([O-])=O))(C)N5)(C)CC([O-])=O)CCC(=O)[O-])))) CC3(C5(C(C([CH](C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)CC2(C(=C(CCC(=O)[O-])C(=N2)3)C)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)N=5)CC(=O)[O-])(C)CCC(=O)[O-])) 2.7.1.140-RXN CPD-505 CPD-1107 C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-12141 CPD-13089 CPD-13094 CCC=CCC=CCC1(OC1CCCCCCCC(=O)[O-]) CCC=CCC=CCC(O)C(O)CCCCCCCC(=O)[O-] RXN-10649 CPD-11456 CPD-11457 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC2(=CC=C(C)C(C)=C(C)2))C CC(C=CC=C(C=CC1(C(C)=C(C)C(C)=CC=1))C)=CC=CC=C(C=CC=C(C=CC2(=CC=C(C)C(C)=C(C)2))C)C RXN-4884 ENT-COPALYL-DIPHOSPHATE CPD-4753 CC(=CCOP([O-])(=O)OP([O-])([O-])=O)CC[CH]1(C2(CCCC(C)(C)[CH](CCC(=C)1)2)C) C=CC3(CC[CH]2(C1(CCCC(C)([CH]1CCC2=C3)C)C))C RXN-15672 CPD-16906 CPD-16905 CC1(CC[CH]2(C(CCC(O)CC(O)CC([O-])=O)C(C)C(O)C=C(C1)2)) CC2(C=C1(C=CC(C)C(CCC(O)CC(O)CC([O-])=O)[CH]1CC2)) AIRCARBOXY-RXN PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C=NC(C([O-])=O)=C(N)1))O2) C2([N+]=CN(C1(OC(COP([O-])(=O)[O-])C(O)C(O)1))C(N)=2) RXN-8770 ADENOSYLCOBALAMIN-5-P ADENOSYLCOBALAMIN CC%15(C=C%13(C(N%12(C%14(OC(COP([O-])(=O)[O-])C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)C2(C4(C)(C(C)(CC(N)=O)C(CCC(=O)N)C3(C(C)=C8(C(CC(=O)N)(C(CCC(N)=O)C7(C=C6(C(C)(C)C(CCC(N)=O)C5(C(C)=C1N2[Co---]([N+]=34)([N+]=56)([N+]=78)(CC9(C(C(O)C(O9)N%10(C=NC%11(C%10=NC=NC=%11N)))O))[N+](=C%12)%13))))C)))))(C))C(O)%14)))=CC(C)=%15)) CC%15(C=C%13(C(N%12(C%14(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)C2(C4(C)(C(C)(CC(N)=O)C(CCC(=O)N)C3(C(C)=C6(C(CC(=O)N)(C(CCC(N)=O)C5(C=C8(C(C)(C)C(CCC(N)=O)C7(C(C)=C1N2[Co---]([N+]=34)([N+]=56)([N+]=78)(CC9(C(C(O)C(O9)N%10(C=NC%11(C%10=NC=NC=%11N)))O))[N+](=C%12)%13))))C)))))(C))C(O)%14)))=CC(C)=%15)) RXN-12943 CPD-13380 CPD-13952 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C([O-])=C3))) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C(=O)C3))) RXN-7857 CPD-7169 CPD-7172 CCCCCC2(=CC3(OC(C1(CCC(=CC1C(C(=C2C([O-])=O)O)=3)C))(C)C)) CCCCCC2(=CC3(OC(C1(CCC(=CC1C(C(=C2)O)=3)C))(C)C)) QUERCETIN-23-DIOXYGENASE-RXN CPD-520 2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA C1(C=C(O)C(O)=CC=1C2(OC3(=C(C(=O)C=2[O-])C(O)=CC(O)=C3))) C(C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(=C(C=2)O)O))=O))([O-])=O RXN-13867 CPD-14873 CPD-7367 C(=O)([O-])C1(C=C(N)C(O)=CC=1) [CH](=O)C1(=CC=C(O)C(N)=C1) RXN-10138 CPD-8004 CPD-10900 COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C([O-])=2)=C(O)C=C(O)C=3))) COC1(=CC(=CC=C(O)1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3))) RXNQT-4349 CPDQT-41 CPDQT-277 CSCCCCCCCCC(=O)C([O-])=O CSCCCCCCCCC([N+])C(=O)[O-] GLUCOSAMINE-6-P-DEAMIN-RXN CPD-13469 FRUCTOSE-6P C(OP([O-])(=O)[O-])C1(OC(O)C([N+])C(O)C(O)1) C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) MYRISTOYLACYLTRAN-RXN KDO2-LAUROYL-LIPID-IVA KDO2-LIPID-A CCCCCCCCCCCC(O)CC(=O)NC1(C(OP([O-])([O-])=O)OC(C(O)C(OC(CC(O)CCCCCCCCCCC)=O)1)COC2(C(NC(CC(OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(C(O2)COC4(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C3))C4))OP([O-])([O-])=O)) CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC4(C(C(OCC1(OC(OP([O-])([O-])=O)C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)1))OC(COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC2(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C2))C3))C4OP([O-])([O-])=O)NC(CC(OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O) RXN-17443 CPD-18848 CPD-18860 CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-9587 CPD-10230 CPD-10231 C([O-])(=O)C1(CC([N+])C(O)C(=O)C=1) C(=O)([O-])C1(C=C(O)C=C(N)C=1) HEME-OXYGENASE-DECYCLIZING-RXN PROTOHEME BILIVERDINE C=CC1(C(C)=C7(C=C8(C(C)=C(CCC(=O)[O-])C6(=[N+]([Fe--]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8)))) C=CC1(=C(C)C(NC1=CC4(=C(C)C(CCC(=O)[O-])=C(C=C2(C(CCC(=O)[O-])=C(C)C(=N2)C=C3(C(C)=C(C=C)C(=O)N3)))N4))=O) RXN-8831 CPD-9148 CPD-9150 CC(=CC=C(C(=O)[O-])N)[CH]=O CC(C(=O)[O-])=CC=C(N)C([O-])=O RXN-8886 CPD-15449 CPD-9249 CC(=CCCC([CH]1([CH]2(C(C)(CC1)C3(C)(CC[CH]4(C(C(O)CCC(C)([CH](CC(O)2)3)4)(C)C)))))(C)O)C CC(C)=CCCC(C)(OC1(OC(CO)C(C(O)C(O)1)O))[CH]5(CCC6(C7(C)(CC[CH]2(C(C)(CCC(C(C)(C)2)OC4(OC(CO)C(C(O)C(OC3(OC(CO)C(C(O)C(O)3)O))4)O))[CH](CC(O)[CH]56)7)))(C)) RXN-15789 D-SEDOHEPTULOSE-7-P CPD-17014 C(O)C(C(O)C(C(O)C(COP(=O)([O-])[O-])O)O)=O C(O)C(=O)C(O)C(O)C(O)C(O)C(O)COP([O-])(=O)[O-] 2.6.1.18-RXN MALONATE-S-ALD B-ALANINE [CH](=O)CC([O-])=O C(C[N+])C([O-])=O RXN-10992 CPD-11950 CPD-11952 C([N+])CC[N+]CCCNC(=O)C1(=CC=CC(O)=C1O) CC2(OC(C1(C=CC(O)=C(O)C=1))=NC2C(=O)NCCCNCCCNC(=O)C3(C=CC=C(O)C=3O)) RXN-17337 RIBOSE-1P RIBOSE-15-BISPHOSPHATE C(O)C1(C(O)C(O)C(OP(=O)([O-])[O-])O1) C(C1(OC(C(C1O)O)OP([O-])([O-])=O))OP([O-])([O-])=O RXN-8369 CPD-8167 CPD-8168 CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCCCCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(CO)C(O)C(O)C(O)1))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O RXN-16185 CPD-17428 CPD-17431 CC1(CCC=CC(=O)C23(C(C=CCC(C)C=1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) CC1(CCC=CC(=O)C23(C(C=CCC(C)C=1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) RXN-7304 CPD-6782 CPD-6783 C1(O)(C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)C(O)1) C1(O)(C(O)C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)C(O)1) RXN-7603 3-METHYLXANTHINE 3-7-DIMETHYLXANTHINE CN1(C(NC(C2(=C1N=CN2))=O)=O) CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) RXN-13534 CPD-11533 CPD-14517 CC5(C)([CH]4(CCC3(C)([CH](CC[CH]2(C(C)(CC[CH]1(C(C)(CCC(O)C(C)(C)1)2))3))C(C)4CCC5))) CC5(CC(C)(C)[CH]4(CCC3(C)([CH](CC[CH]2(C(C)(CC[CH]1(C(C)(CCC(O)C(C)(C)1)2))3))C(C)4C5))) RXN-6382 CPD-6082 B-ALANINE C(CC[N+])=O C(C[N+])C([O-])=O RXN-14797 CPD-15686 CPD-15685 CCCCCCC=CC=CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCCC=CC=CCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] RXN-13910 MYRICETIN CPD-14933 C1(C(O)=C(O)C(O)=CC=1C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC1(C=C(O)C2(C(=O)C(O)=C(OC(C=1)=2)C3(=CC(O)=C(O)C(O)=C3))) RXN-12045 CPD-13021 CPD-13017 C([N+])CC1(=CC(I)=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) RXN1F-164 CPD1F-120 CPD1F-134 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C=O)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN66-576 DIMETHYL-GLYCINE SARCOSINE C[N+](CC([O-])=O)C C[N+]CC(=O)[O-] RXN-16887 CPD-18211 CPD-18212 CC2(C1(C(=O)C3(C(OC=1C=C([O-])C=2)=C(O)C4(C(=O)C([O-])=CC(=O)C(C(O)=3)=4)))) CC2(C1(C(=O)C3(C(OC=1C=C(OC)C=2)=C(O)C4(C(=O)C([O-])=CC(=O)C(C(O)=3)=4)))) 4.1.1.72-RXN 2-KETO-3-METHYL-VALERATE METHYLBUT-CPD CCC(C)C(=O)C([O-])=O CCC(C)[CH]=O RXN-8201 VINDOLINE CPD-13001 CCC25(C=CC[N+]4(CCC3(C1(=CC=C(C=C1N(C)C(C(O)(C(=O)OC)C(OC(C)=O)2)3)OC))C45)) CCC3(C[N+]4(CCC2(C1(C=CC=CC=1NC=2C(CC(C=3)C4)(C(=O)OC)C9(C(OC)=CC8(N(C5(C7(C6(C(C(C5(C(OC)=O)O)OC(=O)C)(CC)C=CC[N+]6CC7))(C=8C=9)))C)))))) 2.4.1.234-RXN CPD1F-90 CPD-7260 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) C(C4(OC(OC2(=C(C1(C=CC(O)=CC=1))OC3(=CC([O-])=CC(=C(C2=O)3)O)))C(C(O)C4O)O))O RXN-11133 CPD-9249 CPD-12100 CC(C)=CCCC(C)(OC1(OC(CO)C(C(O)C(O)1)O))[CH]5(CCC6(C7(C)(CC[CH]2(C(C)(CCC(C(C)(C)2)OC4(OC(CO)C(C(O)C(OC3(OC(CO)C(C(O)C(O)3)O))4)O))[CH](CC(O)[CH]56)7)))(C)) CC(C)=CCCC(C)(OC1(OC(CO)C(C(O)C(O)1)O))[CH]4(CCC5(C6(C)(CC[CH]2(C(C)(CCC(C(C)(C)2)OC3(OC(CO)C(C(O)C(O)3)O))[CH](CC(O)[CH]45)6)))(C)) ALLANTOICASE-RXN ALLANTOATE CPD-1091 C(C(=O)[O-])(NC(=O)N)NC(=O)N C(O)(C([O-])=O)NC(N)=O RXN-11691 CPD-367 SO3 C(=O)([O-])C(O)CS([O-])(=O)=O [O-]S([O-])=O 1.2.7.4-RXN CARBON-MONOXIDE CARBON-DIOXIDE [C-]#[O+] C(=O)=O RXN-17044 CPD-18417 CPD-18418 CC2(C(O)C(O)C1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(C(=O)C(O)C1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-942 META-XYLENE 3-METHYLBENZYLSUCCINATE CC1(C=CC=C(C=1)C) CC1(=CC=CC(CC(CC(=O)[O-])C([O-])=O)=C1) RXN-14432 CPD1F-766 CPD-7138 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C(O)C1(C(O)C(O)C(O)C(O1)OC5(C4(C=C(OC2(C(O)C(O)C(O)C(CO)O2))C(C3(=CC=C(O)C(O)=C3))=[O+]C=4C=C([O-])C=5))) RXN-9840 CPD-1087 CPD-10548 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)CC4(C(C)3CCC(=O)C=4)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(=O)C4)))) RXN-16923 CPD-18241 CPD-18242 CC3(OC2(C(=C(O)C1(=C(O)C=C(O)C=C1C=2))C(=O)C=3)) CC3(OC2(C(=C(O)C1(=C(O)C=C(OC)C=C1C=2))C(=O)C=3)) RXN-9418 CPD-10060 CPD-10063 C=C(C)C1(CC(=O)OC(C)(O)CC1) C=C(C)C(CCC(=O)C)CC([O-])=O RXN-9874 CPD-10619 CPD-9152 C([O-])(=O)C1(O)(C=C(Cl)C=CC(O)1) C1(C=C(C(=CC=1Cl)O)O) RXN-6462 CPD-6141 CPD-6142 C[N+]CCC([O-])=O C[N+](CCC([O-])=O)C RXN-11664 CPD-12634 CPD-12635 C(#N)C(SCC(NC(=O)CCC([N+])C([O-])=O)C(NCC([O-])=O)=O)C2(=CNC1(=CC=CC=C12)) C(#N)C(SCC(NC(=O)CCC([N+])C([O-])=O)C([O-])=O)C2(=CNC1(=CC=CC=C12)) 2.8.2.28-RXN QUERCETIN-33-BISSULFATE QUERCETIN-337-TRISSULFATE C3(C(C1(=C(C(=O)C2(C(O1)=CC(=CC(O)=2)[O-]))OS(=O)(=O)[O-]))=CC(=C(O)C=3)OS(=O)([O-])=O) C1(C=C(O)C(=CC=1C2(OC3(C=C(C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3)OS(=O)(=O)[O-])))OS(=O)(=O)[O-]) RXN-9445 CPD-10076 CPD-10100 C(OP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])C1(C(=O)C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) C(OP(OP(OP([O-])(O)=O)([O-])=O)(=O)[O-])C1(C([N+])C(O)C(O1)N2(C3(=C(N=C2)C(N)=NC=N3))) RXN-8583 CPD-8774 CPD-8775 CC1(C=CC=C(C=O)C=1) CC1(=CC(=CC=C1)C(=O)[O-]) RXN-16872 CPD-18202 CPD-18201 C1(=O)(C([N+])C(S)C(=CS)N1) C1(=O)(C(=N)C(S)C(=CS)N1) THYM-PHOSPH-RXN THYMIDINE DEOXY-D-RIBOSE-1-PHOSPHATE CC1(=CN(C(=O)NC(=O)1)C2(CC(O)C(CO)O2)) C1(C(O)C(CO)OC1OP(=O)([O-])[O-]) RXN-14449 CPD-8654 CPD-15297 C(C=C1(CC(NC(C([O-])=O)=C1)C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)O)))C([O-])=O) C(=[N+]1(C2(C(CC(C([O-])=O)1)=CC(=C(O)C=2)OC3(OC(C(O)C(O)C(O)3)COC(=O)C=CC4(=CC(=C(O)C=C4)OC)))))C=C5(C=C(C([O-])=O)[N+]C(C([O-])=O)C5) 1.2.3.13-RXN P-HYDROXY-PHENYLPYRUVATE 4-HYDROXYPHENYLACETATE C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) C1(C=C(O)C=CC=1CC(=O)[O-]) RXN-9051 CPD-9529 CPD-9527 CC(C2(=C(C(=C(C1(=C(C=C(C=C1O)C)2))C=O)O)OC))C CC(C4(=C(C(=C(C3(=C(C=C(C(C1(C(O)=CC2(=C(C=1C)C(=C(C(=C2C=O)O)OC)C(C)C)))=C3O)C)4))C=O)O)OC))C RXN-10057 CPD-10809 DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR C(NC1(N=C(NC(=O)C(N)=1)N))C(O)C(O)C(O)COP([O-])(=O)[O-] C(C2(C(O)C(O)C(NC1(=C(N)C(=O)NC(=N1)N))O2))OP(=O)([O-])[O-] RXN-12395 CPD1F-114 CPD-13371 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(C)=CCCC(C)=CC=CC(C)=O RXN-16120 CPD-17374 CPD-12262 C(O)CCCCCCCC=CCCCCCCCC(OCCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCO)CO)=O)=O C(O)CCCCCCCC=CCCCCCCCC(OCCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCOC(=O)CCCCCCCC=CCC=CCCCCCO)CO)=O)=O RXN-12257 BENZOATE CPD-13172 C(C1(C=CC=CC=1))([O-])=O C(=O)(C1(O)(C=CCCC(=O)1))[O-] RXN-16183 CPD-17429 CPD-17430 CC1(C=C(C)C(O)C(O)C=CC(=O)C23(C(C=CC1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) CC1(C=C(C)C(O)C(=O)C=CC(=O)C23(C(C=CC1)C=C(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)C)) RXN-667 CPD-1007 CPD-1008 CC(C)C(=O)C=CC(C(=O)[O-])=C(O)C([O-])=O CC(C)C(=O)C=CC=C(O)C([O-])=O RXN0-6452 CPD0-2339 MALONATE-S-ALD [CH](N)=CC(=O)[O-] [CH](=O)CC([O-])=O ESTRADIOL-17-BETA-DEHYDROGENASE-RXN CPD-352 ESTRONE CC12([CH](CCC(O)1)[CH]4([CH](CC2)C3(C(=CC(O)=CC=3)CC4))) CC12([CH](CCC(=O)1)[CH]4([CH](CC2)C3(C(=CC(O)=CC=3)CC4))) RXN-8305 CPD-8075 CPD-2189 CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCCCCCCCC)=O)=O CCCCCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O RXN1A0-6322 CPD1A0-6119 CPD1A0-6123 CC3(C2(C(C1(C(=C(C=CC=1C(C=2C[CH](CC(=O)[O-])O3)=O)C4(C=CC5(=C(C=4O)C(C6(C(C)O[CH](CC(=O)[O-])CC(C5=O)=6))=O)))O))=O)) CC3(C2(C(C1(C(=C(C=C(C=1C(C=2C[CH](CC(=O)[O-])O3)=O)O)C4(C=C(C5(=C(C=4O)C(C6(C(C)O[CH](CC(=O)[O-])CC(C5=O)=6))=O))O))O))=O)) RXN-8799 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M DIVINYL-PROTOCHLOROPHYLLIDE-A C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(C(=O)CC(=O)OC)C(N56)=C7))))8)))) C=CC2(C(C)=C4(C=C9(C(C)=C(CCC(=O)[O-])C5(=N([Mg]36(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-11517 1-7-DIMETHYLXANTHINE 7-METHYLXANTHINE CN2(C=NC1(=C(C(N(C(N1)=O)C)=O)2)) CN1(C=NC2(NC(=O)NC(=O)C1=2)) RXN-11933 CPD-12909 CPD-12910 CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(C(C([O-])=O)C(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-11984 CPD-12952 CPD-12957 CC1(=CC2(C(C(O)=C1)=C3(C(=C(O)C=2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) CC1(C=C(C(=C(O)C=1)C2(=C(C(=O)[O-])C(=O)C3(=C(C(=O)2)C=CC=C(O)3)))C=O) RXN-11406 56-DIHYDROXYINDOLE-2-CARBOXYLATE CPD-12374 C1(=C(NC2(C=C(O)C(O)=CC1=2))C(=O)[O-]) C([O-])(=O)C1(NC2(C(C=1)=CC(=O)C(=O)C=2)) RXN-3481 DAIDZEIN CPD-3343 C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) COC3(C=CC2(C(=O)C(C1(=CC=C(O)C=C1))=COC=2C=3)) RXN-15081 CPD-15968 CPD-15961 CC(=O)N(O)CCCP([O-])(=O)OP(OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))([O-])=O CC(=O)N(O)CCCP([O-])(=O)O RXN-16818 HYDROXYLAMINE NITRIC-OXIDE NO N=O GKI-RXN GLYCERATE 2-PG C(=O)([O-])C(O)CO C(=O)([O-])C(OP(=O)([O-])[O-])CO RXN-10724 ANTHRANILATE 3-HYDROXY-ANTHRANILATE C(C1(C(=CC=CC=1)N))(=O)[O-] C1(C=C(C(N)=C(O)C=1)C([O-])=O) RXN-13499 CPD-14492 CPD-14493 C=C(C)C5(CCC4([CH]=O)(CCC3(C)([CH](CC[CH]2(C1([CH](C(C)(C)C(CC1)O)CCC(C)23)(C)))[CH]45))) C=C(C)C5(CCC4(C(=O)[O-])(CCC3(C)([CH](CC[CH]2(C1([CH](C(C)(C)C(CC1)O)CCC(C)23)(C)))[CH]45))) RXN-13342 CPD-14319 CPD-14324 C2(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC(O)=C5))))) C2(O)(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC(O)=C5))))) R165-RXN CPD-1091 CPD-389 C(O)(C([O-])=O)NC(N)=O C([O-])(=O)C(=O)NC(=O)N RXN-7679 CPD-7016 CHLOROPHYLL-A C=CC2(C(C)=C5(C=C1(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=N1)C7([C-](C(OC)=O)C(=O)C6(=C(C)C4(N([Mg]N(C=2C=C3(C(CO)=C(CC)C(=N3)C=4))5)C6=7)))))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C5(=N([Mg]36(N1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-17460 CPD-18875 CPD-18880 CCC5(=C(CO)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-17123 CPD-18497 CPD-18321 C2(=NC1(C=C(C=CC=1N2)O)) COC2(C=CC1(=C(N=CN1)C=2)) RXN-8719 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC CPD-8949 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C5(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C4(=CC(O)=C(O)C(O)=C4))5)OC(C6(C=C(O)C(O)=C(O)C=6))=O) C1(OC(=O)C7(=C(C6(=C(O)C(=C(C=C(C(=O)OC5(C1OC(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(OC(=O)C4(C=C(O)C(O)=C(O)C=4))5))6)O)O))C(O)=C(O)C(O)=C7)) TOLUENE-DIOL-DEHYDROGENASE-RXN TOLUENECISDHDIOL CPD-111 CC1(=CC=CC(C(O)1)O) CC1(=CC=CC(=C1O)O) RXN-12811 CPD-13783 CPD-13845 CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(O)C([N+])C(O)3))) CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(O)C(=O)C(O)2))O3)) RXN0-5216 CPD0-1063 GLYCERATE C(O)C(C(=O)[O-])OC1(OC(COP(=O)([O-])[O-])C(C(C1O)O)O) C(=O)([O-])C(O)CO RXN-9280 CPD-9894 CPD-9899 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C)C)C RXN66-340 PREGNENOLONE CPD66-23 CC(=O)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(=O)C3(O)(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-12013 CPD-12973 CPD-12974 CC(C)CC(NC(=O)C[N+])C(NC(=C)P(=O)([O-])O)=O CC(C)CC(NC(=O)C[N+])C(NC(=C)P([O-])(OC)=O)=O 1.20.99.1-RXN CPD-763 ARSENATE [As](O)([O-])O [As](=O)(O)([O-])[O-] TSDOSALCAL-RXN 4-TOLUENESULFONATE 4-METHYLCATECHOL CC1(C=CC(=CC=1)S([O-])(=O)=O) CC1(C=CC(O)=C(C=1)O) RXN-8050 CPD-7554 CPD-7556 C=C([CH]1([CH]2(C=C(CC[CH](C(CC1)C)2)C)))C CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(CO)=C)C)) RXN-6682 CPD-6361 CPD-6362 C1(CC2(C(N1)=CC=CC=2))(=O) C1(C=CC2(NC(=O)C(O)C(C=1)=2)) RXN-11343 CPD-12306 CPD-12307 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC([N+])C([O-])=O)C(NC(C)C(=O)[O-])=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC([N+])C(N)=O)C(NC(C)C(=O)[O-])=O)C(=O)N)C(NC(C)=O)2))C)C)C)C)C)C RXN-11442 CPD-12403 CPDQT-414 CSCCCCCCCC(SCC([N+])C(=O)NCC([O-])=O)=NO CSCCCCCCCC(=NO)S RXN-12068 CPD-13030 CPD-13031 C([O-])(=O)C(N(O)O)CC1(C=CC=CC=1) C(=NO)CC1(C=CC=CC=1) RXN-8455 CPD-3021 CPD-8633 C2(=C(C=CC(=O)C1(=C(O)C=C(O)C=C(O)1))C=C(O)C(O)=C2) C3(OC1(=CC(O)=C(C(O)=C1)C(=O)C=CC2(C=C(O)C(O)=CC=2)))(OC(CO)C(O)C(O)C(O)3) RXN-4761 FORMONONETIN ONONIN COC1(=CC=C(C=C1)C3(=COC2(C(=CC=C(O)C=2)C3=O))) COC1(C=CC(=CC=1)C3(C(C2(C=CC(=CC=2OC=3)OC4(C(C(O)C(C(CO)O4)O)O)))=O)) RXN-15370 CPD-16587 CPD-7673 C(CC([O-])=O)SCCC([O-])=O C(CC([O-])=O)S PREPHENATEDEHYDROG-RXN PREPHENATE P-HYDROXY-PHENYLPYRUVATE C(=O)([O-])C(=O)CC1(C(=O)[O-])(C=CC(O)C=C1) C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) RXN-16498 LINOLEIC_ACID CPD-17731 CCCCCC=CCC=CCCCCCCCC([O-])=O CCCCCC=CCC=CCCCCCCCC(OP(OCC3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))([O-])=O)=O RXN-863 TOLUENE BENZYLSUCCINATE CC1(C=CC=CC=1) C1(C=CC(=CC=1)CC(CC(=O)[O-])C(=O)[O-]) RXN-8841 CPD-9164 CPD-9165 CC(C=CC(C(=O)[O-])=O)C([O-])=O CCC=CC(C(=O)[O-])=O RXN-6902 4-AMINO-BUTYRATE SUCC-S-ALD C(C[N+])CC([O-])=O C([CH]=O)CC(=O)[O-] RXN-6762 BENZYL-ALCOHOL CPD-6501 C(C1(C=CC=CC=1))O CC(=O)OCC1(C=CC=CC=1) RXN-14311 CPD-15211 CPD-15212 CC(C)CC1(=[N+]([O-])C([O-])=C(CC(C)C)[N+]([O-])=C([O-])1) CC(C)CC2([N+]1(O[Fe+]OC=1C(CC(C)C)=[N+]3(O[Fe+]OC=23))) RXN-9560 CPD-10204 CPD-10206 CC1(=C([O-])C(=O)CO1) CC=C1(C(=O)C([O-])=C(C)O1) RXN-17647 CPD-19069 CPD-19068 CC(CO)CCCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC([CH]=O)CCCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-17349 CPD-8958 CPD-18756 COC1(=C(C(OC)=CC(=C1)C4([CH]5(C(=O)OC[CH](CC3(=CC2(=C(OCO2)C=C34)))5)))OC) COC1(=C(C(OC)=CC(=C1)C4([CH]5(C(=O)OC[CH](CC3(=CC2(=C(OCO2)C=C34)))5)))O) RXN0-724 DUTP UTP C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)) RXN-8488 CPD-8670 CPD-8671 C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=NC(CC2(C=CC(=CC=2)O))C([O-])=O C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=NC(CC2(C=C(C(=CC=2)O)O))C([O-])=O RXN-13819 CPD-14838 CPD-14839 C1(C=C7(OCOC(=CC=1C2(OCC3(C(OCC23)C5(=CC6(OCOC(C=C(OC4(C(C(C(O)C(O4)CO)O)O))5)=6)))))7)) C1(C=C8(OCOC(=CC=1C2(OCC3(C(OCC23)C6(=CC7(OCOC(C=C(OC4(C(C(C(O)C(O4)COC5(C(C(C(O)C(O5)CO)O)O))O)O))6)=7)))))8)) RXN-13511 CPD-14501 CPD-14502 C=C1(CC24(CC(O)1CCC(C3(C(CC2)C(C(O)=O)(C)CCC3)C)4)) C=C2(CC35(CC(OC1(OC(CO)C(O)C(O)C(O)1))2CCC(C4(C(CC3)C(C(O)=O)(C)CCC4)C)5)) RXN-12162 CPD-17210 CPD-17207 CC2(C=CC=CC=CC=CC=CC=CC=CC(O)CC1(OC(O)(CC(O)C(C([O-])=O)1)CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC2C(C)CC(C)C(O)CC(=O)C3(C=CC(N)=CC=3))) CC2(C=CC=CC=CC=CC=CC=CC=CC(O)CC1(OC(O)(CC(O)C1C(=O)[O-])CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC2C(C)CC(C)C(O)CC(=O)C3(C=CC(N)=CC=3))) RXN0-299 TAURINE CPD-1772 C(S(=O)(=O)[O-])C[N+] C([N+])[CH]=O RXN66-105 CPD-3190 CPD-14094 C1(N=CC=CC=1C(=O)CCC(N)=O) C1(=C(C(CCC(=O)[O-])=O)C=CC=N1) RXN-10971 MI-HEXAKISPHOSPHATE CPD-11937 C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) C1(OP([O-])(=O)[O-])(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])OP(O)(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1) RXN3DJ-11417 SPHINGOSINE CPD3DJ-11366 CCCCCCCCCCCCCC=CC(O)C([N+])CO CCCCCCCCCCCCCC=CC(O)C([N+])COP(=O)([O-])[O-] RXN-7203 D-MYO-INOSITOL-34-BISPHOSPHATE CPD-6681 C1(O)(C(O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(OP([O-])(=O)[O-])C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) RXN-4561 CPD-4462 CPD-3942 C4(OC1(C=C(O)C=CC=1[CH]5(OC3(C=C2(OCOC2=CC=3[CH]45))))) C4(OC5(=CC1(=C(C2(C(O1)C3(C=CC(O)=CC(OC2)=3))(O))C=C(O4)5))) RXN-13069 CPD-14082 CPD-14081 C1(O)(N=C(O)C(O)=CC=1C2(=C(O)N=C(O)C(O)=C2)) C1([O-])(=NC(=O)C(O)=CC1=C2(C([O-])=NC(=O)C(O)=C2)) 1.6.5.4-RXN CPD-318 ASCORBATE C(O)C(O)[CH]1(C(O)=C(O)C(=O)O1) C(O)C(O)[CH]1(C([O-])=C(O)C(=O)O1) RXN-8923 CPD-9320 CPD-9321 CC(=CCCC(=CCC1(C(=CC=C(C=1)O)O))CO)C CC(C)=CCCC1(=CC(C2(C(=CC=C(C(C1=O)=2)O)O))=O) RXN-13283 CPD-14261 CPD-14262 C=CC(C)(C=CC(C)CCC=C(C)CCC(C(C)=C)C)CCC=C(C)CCC=C(C)C C=CC(C)(C=CC(C)CCC=C(C)CCC(C(=C)C)C)CCC=C(C)CCC(C)C(=C)C 4.2.1.111-RXN 15-ANHYDRO-D-FRUCTOSE CPD-9432 C(C1(C(C(C(CO1)=O)O)O))O C(O)C1(OCC(=O)C(O)=C1) RXN-13844 CPD-10510 CPD-14857 COC3(=CC(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=C3)OC)) COC1(C(O)=CC(=CC=1)C2(OC3(C(C(=O)C=2OC)=C(O)C(O)=C(OC)C=3))) RXN-15502 CPD-16744 CPD-16745 CC(O)(C)[CH]1(O[CH]2(C(=CC(=O)1)C3(O)(C(C)(CC2)C4(C)([CH](CC3)CC5(=C4NC6(=C5C=CC=C6)))))) CC(C)=CCC6(=C(CC=C(C)C)C=C5(C(C4(=C(C3(C)(C2(C)(C(O)(C1(=CC(=O)[CH](O[CH]1CC2)C(O)(C)C))CC[CH]3C4)))N5))=C6)) 1.2.1.32-RXN 2-AMINOMUCONATE_SEMIALDEHYDE 2-AMINO-MUCONATE C(C=C(C([O-])=O)N)=C[CH]=O C([O-])(=O)C=CC=C(N)C(=O)[O-] RXN-8827 CPD-9143 CPD-9144 CC(=O)C([N+]([O-])=O)=CC=C(O)C([O-])=O C(=CC=C(C(=O)[O-])O)[N+](=O)[O-] RXN-14984 2-KETO-ISOVALERATE CPD-3618 CC(C(C([O-])=O)=O)C CCCC(=O)C(=O)[O-] RXN-11743 CPD-5923 CPD-12706 C(C1(OC(C(C1O)O)N2(C3(=C(N=C2)C(=NC=N3)N))))F C(C1(OC(OP([O-])(=O)[O-])C(O)C1O))F 1.2.1.9-RXN GAP G3P [CH](=O)C(O)COP(=O)([O-])[O-] C(OP(=O)([O-])[O-])C(O)C(=O)[O-] BETA-9-CYTOKININ-ALANINE-SYNTHASE-RXN CPD-4210 CPD-669 CC(=CCNC1(C2(=C(N=CN=1)NC=N2)))CO CC(=CCNC2(=NC=NC1(=C(N=CN(CC([N+])C(=O)[O-])1)2)))CO 3.5.2.12-RXN CPD-3921 N-6-AMINOHEXANOYL-6-AMINOHEXANOATE C1(CCCCC(=O)NCCCCCC(=O)N1) C(CCCCC(=O)[O-])NC(=O)CCCCC[N+] RXN-15928 CPD-17160 CPD-17161 C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C(O)C(O)C(O)1))2)=O) C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C(=O)C(O)C(O)1))2)=O) RXNQT-4311 CPDQT-349 CPDQT-405 C(=O)([O-])C([N+])CCCCCCSC CSCCCCCCC=NO 2.6.1.80-RXN CPD-463 CPD-7228 C([N+]C(C([O-])=O)CC[N+]1(CC(C([O-])=O)C1))CC([N+])C([O-])=O C(C(CC[N+]1(C(CC1)C([O-])=O))[N+]CCC(C([O-])=O)=O)([O-])=O RXN-13234 CPD-14206 CPD-14214 C3(OC2(C([N+])CC([N+])C(OC1(OCC(O)C([N+]C)C(O)1))C(O)2))(OC(CO)C(O)C(O)C([N+])3) CC3(O)(COC(OC2(C(O)C(OC1(OC(CO)C(O)C(O)C([N+])1))C([N+])CC([N+])2))C(O)C([N+]C)3) RXN-11534 CPD-717 CPD-12496 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-15528 CPD-15630 CPD-16765 COC2(=C(O)C(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) COC2(=C(OC)C(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) CPM-KDOSYNTH-RXN KDO CMP-KDO C(O)C(O)[CH]1(OC(O)(C([O-])=O)CC(C1O)O) C(O)C(O)[CH]3(OC(C([O-])=O)(OP(OCC1(C(O)C(O)C(O1)N2(C(N=C(N)C=C2)=O)))([O-])=O)CC(C3O)O) CATECHOL-OXIDASE-RXN CATECHOL CPD-385 C1(C=CC(=C(C=1)O)O) C1(=CC(C(C=C1)=O)=O) RXN-14879 S-COCLAURINE 6-O-METHYLNORLAUDANOSOLINE C1([N+]C(C2(C(C1)=CC(=C(C=2)O)OC))CC3(=CC=C(C=C3)O)) C3(CC1(C=C(C(=CC=1C(CC2(=CC=C(C(=C2)O)O))[N+]3)O)OC)) RXN-17764 CPD-6995 ERYTHRULOSE C(C(C(CO)O)O)O C(O)C(O)C(=O)CO RXN-16600 CPD-17858 CPD-17893 CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)([O-])[O-])C CC(C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(=O)(OC1(C(C(C(C(O1)CO)O)O)O))[O-])C RXN-16105 CPD-17356 CPD-17357 C=CC(C)(C)C2(=C(C1(=CC=C(O)C=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) C=CC(C)(C)C2(=C(C1(=CC=C(O)C(CC=C(C)C)=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) RXN-7626 CPD-2222 CPD-6976 C1(C(CC(C([O-])=O)O)=CC=C(C=1)O) C(C=CC1(=CC=C(C=C1)O))(OC(CC2(C=CC(=CC=2)O))C(=O)[O-])=O RXN-13269 CPD-14248 CPD-14254 CC3(C(C(C(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)O3)NC(C)=O)O)NC(C)=O) CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(=O)([O-])OC1(OC(C)C(NC(=O)C)C(O)C(NC(=O)C)1))([O-])=O)C)C)C)C)C)C)C RXN-16806 COUMARALDEHYDE CPD-18120 C(=O)C=CC1(C=CC(O)=CC=1) C(=O)C=CC1(=CC=C(O)C(O)=C1) RXN-9072 CPD-9558 CPD-9561 CC1(=CC2(C(C3(=CC(=CC(=C(C(C(C(=C1)O)=2)=O)3)O)O))=C4(C6(=C(C(C5(=C4C=C(C=C5O)C))=O)C(=CC(=C6)O)O)))) CC1(=CC2(C5(C3(=C(C(=CC(=C(C(C(C(=C1)O)=2)=O)3)O)[O-])C4(C(=CC(=C6(C=4C=5C7(C=C(C=C(C(C6=O)=7)O)C)))O)[O-]))))) RXN-12356 CPD-10812 DIHYDRONEOPTERIN-P C1(NC3(N=C(N)NC(=O)C(N=C1C(O)C2(OP([O-])(=O)OC2))=3)) C1(NC2(N=C(N)NC(=O)C(N=C1C(O)C(O)COP(=O)([O-])[O-])=2)) THYROXINE-DEIODINASE-RXN LIOTHYRONINE L-THYROXINE C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) RXN-11416 CPDQT-343 CPD-12395 CSCCCCCC=NO CSCCCCCC#N=O RXN-15473 3-OH-BENZYL-ALCOHOL CPD-16721 C(C1(C=CC=C(C=1)O))O C(O)C1(=C(O)C=CC(O)=C1) PROTOCATECHUATE-45-DIOXYGENASE-RXN 3-4-DIHYDROXYBENZOATE CPD-87 C(C1(C=C(C(=CC=1)O)O))(=O)[O-] C(C=O)=C(C=C(O)C([O-])=O)C(=O)[O-] RXN-11085 CPD-12033 CPD-12032 C1(C=C(O)C=CC=1C(O)[CH]2(OC3(C(C(=O)2)=CC=C(C=3)O))) C1(C=C(O)C=CC=1C(OO)[CH]2(OC3(C(C(=O)2)=CC=C(O)C=3))) RXN-11610 CPD-12577 CPD-12578 C([N+])COC(CC(C(=O)[O-])(O)CC(=O)[O-])=O C([N+])COC(=O)CC(O)(C([O-])=O)CC(=O)NCCC(C(=O)[O-])[N+] RXN-11645 MN+3 CPD-12610 [Mn+++] [Mn](=O)=O RXN-7665 CPD-7006 CPD-7004 C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C5(=[N+]([Mg--]36([N+]1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) C=CC2(C(C)=C4(C=C9(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C5(=[N+]([Mg--]36([N+]1(=C(C(CC)=C(C)C1=CC=2N34)C=C7(C(C)=C8(C(=O)[C-](C(OC)=O)C5=C(N67)8)))))9)))) RXN-12296 CPD-13222 CPD-13223 CC=CC(CC)=O CCCC(CC)=O RXN-5081 CPD-4861 CPD-4864 CC([CH]=NO)C CC(C#N)C RXN-15970 CPD-17205 CPD-17206 CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(O)C(=O)C(O)4) CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(O)C([N+])C(O)4) RXN-9751 CPD-10455 CPD-10456 CC1(C([N+](=O)[O-])=CC([N+])=CC([N+]([O-])=O)=1) CC2(C([N+](=O)[O-])=CC(NC1(OC(CO)C(O)C(O)C(O)1))=CC([N+]([O-])=O)=2) RXN-10877 CPD-11830 CPD-7651 COC1(C=C(CC(=O)C(=O)[O-])C=CC(O)=1) COC1(=C(C=CC(=C1)CC([O-])=O)O) RXN66-318 CPD-4702 CPD-4581 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C([O-])=O)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(=O)CCC(C)1C=2CCC(C)34)))) RXN-14642 GLYCOLALDEHYDE GLYCOLLATE C(O)[CH]=O C(C(=O)[O-])O RXN-17546 CPD-18955 CPD-18943 CCC1(C=CC=C(CC)C(N(C(=O)CCl)CO)=1) CCC1(C=CC=C(CC)C(N(C(=O)CCl)C)=1) RXN-16416 18-HYDROXYOLEATE 18-OXOOLEATE C(O)CCCCCCCC=CCCCCCCCC(=O)[O-] C(=O)CCCCCCCC=CCCCCCCCC(=O)[O-] RXN-1321 LINOLENIC_ACID CPD-725 CCC=CCC=CCC=CCCCCCCCC(=O)[O-] CCC=CCC(C=CC=CCCCCCCCC([O-])=O)OO RXN-16784 CPD-16535 CPD-18097 C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC(O)=C(O)C=5) C1(C=C(O)C(O)=CC=1C=CC(=O)OCC6(OC(OC3(C(=[O+]C2(C(=C([O-])C=C(O)C=2)C=3))C4(=CC(O)=C(O)C=C4)))C(OC5(OCC(O)C(O)C(O)5))C(O)C(O)6)) TCEREDCHLOR-RXN TRICHLOROETHENE DICHLOROETHENE C(=C(Cl)Cl)Cl [CH](Cl)=[CH]Cl INDOLELACTATE-DEHYDROGENASE-RXN INDOLE_LACTATE INDOLE_PYRUVATE C1(=C(CC(C([O-])=O)O)C2(=CC=CC=C(N1)2)) C2(=C(C1(C=CC=CC=1N2))CC(=O)C(=O)[O-]) RXNQT-4175 CPDQT-30 CPDQT-35 CSCCCCCCCC(=O)C([O-])=O CSCCCCCCCC(O)(CC(=O)[O-])C(=O)[O-] RXN-2 VANILLATE 3-4-DIHYDROXYBENZOATE COC1(=CC(=CC=C(O)1)C(=O)[O-]) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] RXN-4737 CPD-4616 CPD-4621 CC(CCNC1(C2(=C(N=CN=1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O))))CO CC(CCNC1(C2(=C(N=CN=1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O))))COC4(C(C(C(C(O4)CO)O)O)O) RXN-10859 STRICTOSIDINE CPD-11775 C=C[CH]4([CH](C[CH]3(C2(NC1(=CC=CC=C1C=2CC[N+]3))))C(C(=O)OC)=COC4OC5(OC(C(C(C5O)O)O)CO)) C=C[CH]5([CH]4(C(N3([CH]C2(NC1(C(=CC=CC=1)C=2CC3CC4=COC5OC6(OC(C(C(C6O)O)O)CO)))))=O)) RXN66-336 LEUKOTRIENE-C4 CPD66-21 CCCCCC=CCC=CC=CC=CC(SCC(C(=O)NCC([O-])=O)NC(CCC(C(=O)[O-])[N+])=O)C(CCCC([O-])=O)O CCCCCC=CCC=CC=CC=CC(SCC(C(=O)NCC([O-])=O)[N+])C(CCCC([O-])=O)O RXN-13469 CPD-14459 CPD-14460 CC(C=O)=C[CH]1([CH](CC3(C2(=C1C=CC=C2NC=3)))[N+]C) CC1(C=[N+](C)[CH]2(CC4(C3(=C([CH](C=1)2)C=CC=C3NC=4)))) 2.6.1.50-RXN CPD-14808 CPD-1105 C1(C(C(C(C(C1O)O)=O)O)O)O C1(C(C(C(C(C1O)O)O)O)O)[N+] RXN-14668 CPD-15496 CPD-15495 CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)(C)C(O)C(O)C(O)2))O3)) CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)(C)C(=O)C(O)C(O)2))O3)) RXN-13820 CPD-14839 CPD-14840 C1(C=C8(OCOC(=CC=1C2(OCC3(C(OCC23)C6(=CC7(OCOC(C=C(OC4(C(C(C(O)C(O4)COC5(C(C(C(O)C(O5)CO)O)O))O)O))6)=7)))))8)) C1(C=C9(OCOC(=CC=1C2(OCC3(C(OCC23)C7(=CC8(OCOC(C=C(OC4(C(C(C(O)C(O4)COC5(C(C(C(O)C(O5)CO)O)O))O)OC6(C(C(C(O)C(O6)CO)O)O)))7)=8)))))9)) RXN-12918 CPD-428 CPD-13947 CCC1(OC(=O)C(C)C(O)C(C)C(O)C(C)CC(C)C(=O)C(C)C(O)C(C)1) CCC1(OC(=O)C(C)C(O)C(C)C(O)C(O)(C)CC(C)C(=O)C(C)C(O)C(C)1) 9-FLUORENOL-DEHYDROGENASE-RXN 9FLUORENOL 9FLUORENONE C3(C=C1(C(C(O)C2(=CC=CC=C12))=CC=3)) C1(C=C3(C(=CC=1)C(C2(C(=CC=CC=2)3))=O)) RXN-10074 TRICHLOROPHENOL 26-DICHLORO-P-HYDROQUINONE C1(C(Cl)=CC(Cl)=C([O-])C(Cl)=1) C1(C(=CC(Cl)=C(C=1Cl)[O-])O) RXN-12143 OLEATE-CPD CPD-10514 CCCCCCCCC=CCCCCCCCC([O-])=O CCCCCCCCC1(C(CCCCCCCC(=O)[O-])O1) RXN-16985 CPD0-1237 CPD-18312 C([O-])(=O)C=CC(=O)NCC([N+])C([O-])=O C([O-])(=O)C=CC(=O)NCC([N+])C(N)=O RXN-10014 CPD-10771 CPD-10789 CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(O)C(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])O3))O)O)O)C=C4) CC(C1(C(C)NC2(=C(N=1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C([O-])=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) RXN-7979 CPD1F-131 CPD1F-133 CC(=CC=CC=C(C=CC=C(C=CC12(C(CC(CC1(C)O2)O)(C)C))C)C)C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C CC(=CC=CC=C(C=CC=C(C)C=CC12(C(C)(C)CC(O)CC(O1)(C)2))C)C=CC=C(C)C=CC34(C(C)(C)CC(O)CC(O3)(C)4) PRDABST-RXN D-PROLINE 5-AMINOPENTANOATE C1([N+]C(CC1)C(=O)[O-]) C(CC[N+])CC(=O)[O-] 1.13.11.9-RXN 2-5-DIHYDROXYPYRIDINE CPD-12278 C1(C(O)=CC=C(O)N=1) C(C(=O)NC=O)=CC(=O)[O-] RXN-7855 CPD-7166 CPD-7170 CCCCCC1(=CC(=C(C(=C1C([O-])=O)O)CC=C(CCC=C(C)C)C)O) CCCCCC1(=CC(O)=C(C(=C1C([O-])=O)O)C2(C=C(CCC2C(C)=C)C)) RXN-10136 CPD-10898 HYDROXYBENZOQUINONE C1(=C(C(O)=CC(=C1Cl)O)O) C1(=CC(=O)C([O-])=CC(=O)1) RXNQT-4347 CPDQT-29 CPDQT-349 CSCCCCCCC(=O)C([O-])=O C(=O)([O-])C([N+])CCCCCCSC SPONTPRO-RXN L-DELTA1-PYRROLINE_5-CARBOXYLATE L-GLUTAMATE_GAMMA-SEMIALDEHYDE C1(=NC(CC1)C(=O)[O-]) C(CC([N+])C([O-])=O)[CH]=O RXN-9585 CPD-10228 CPD-10229 C(OP([O-])(=O)[O-])C(O)C(O)C([N+])CC(=O)C(=O)[O-] C(=O)([O-])C1(O)(CC(=O)C(O)C([N+])C1) RXN-17434 CPD-18846 CPD-18843 CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C=C)=C(N78)C=9)))))) RXN-11492 CPD-1099 CPD-12464 C(OC1(C(C(C(C(CO)O1)O)O)O))C2(C(C(C(C(O2)OC3(CO)(C(C(C(CO)O3)O)O))O)O)O) C(OC1(C(C(C(C(CO)O1)O)O)O))C2(C(C(C(C(O2)OC3(CO)(C(C(C(CO)O3)O)O))O)O)OC4(C(C(C(C(CO)O4)O)O)O)) RXNQT-4359 4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE CPDQT-432 COC1(=CC=CC2(=C1C(=CN2)CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3))) COC2(=C1(C(NC=C(CC(=NOS(=O)([O-])=O)[S-])1)=CC=C2)) RXN-11722 CPD-12681 CPD-12682 C([O-])(=O)C(=O)CC1(C(=O)[O-])(CCC(O)C=C1) C([O-])(=O)C(=O)CC1(CCC=CC=1) RXN0-901 XANTHINE URATE C12(NC(=O)NC(C=1N=CN2)=O) C12(NC(=O)NC=1C(=O)NC(=O)N2) FLAVONE-APIOSYLTRANSFERASE-RXN APIGENIN-7-O-BETA-D-GLUCOSIDE 7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU C1(C=C(O)C=CC=1C2(=CC(=O)C3(C(O)=CC(=CC(O2)=3)OC4(OC(CO)C(O)C(O)C(O)4)))) C5(OC(OC4(C(O)C(O)C(CO)OC(OC1(C=C(O)C2(C(=O)C=C(OC(C=1)=2)C3(=CC=C(O)C=C3))))4))C(O)C(O)(CO)5) RXN-16187 CPD-17432 CPD-17433 CC1(C=C(C)C(O)C(O)C=CC(=O)C23(C(C=CC1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) CC1(C=C(C)C(O)C(=O)C=CC(=O)C23(C(C=CC1)C6(OC(C)(C([CH]2C(NC(=O)3)CC4(C5(C(NC=4)=CC=CC=5)))C)6))) RXN-12787 CPD-13796 CPD-13798 CCC(C(CO)C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) CCC(C([CH]=O)C)CCC(C)[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CCC(C)34)))) 1.1.1.181-RXN CPD-266 CPD-1087 CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(C(O)C=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)CC4(C(C)3CCC(=O)C=4)))) RXN-13532 CPD-14519 CPD-14520 CC(CCC(O)C(O)C(O)CO)C1(CCC2(C)(C1CCC3(C)(C2CCC4(C(C)3CCC5(C(C)4CCCC(C)(C)5))))) CC5(CC(C)(C)C4(CCC3(C)(C(CCC2(C(C)(CCC1(C(C)(CCC(C(C)CCC(O)C(O)C(O)CO)1)2))3))C(C)4C5))) RXN-7302 CPD-6781 CPD-6745 C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(O)1) RXN-16191 CPD-17438 CPD-9317 CC(C([O-])=O)CSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O CC=CSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O RXN-13912 MYRICETIN CPD-14930 C1(C(O)=C(O)C(O)=CC=1C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC1(=C(OC2(C=C(O)C=C(O)C(C(=O)1)=2))C3(=CC(O)=C(O)C(O)=C3)) RXN-12047 CPD-13017 CPD-11405 C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) C([N+])CC1(=CC=C(C(I)=C1)OC2(C=CC(O)=CC=2)) R147-RXN CPD-85 CPD-479 CSCCC(C([O-])=CO)=O CSCCC(C([O-])=O)=O RXN-7601 1-7-DIMETHYLXANTHINE 1-3-7-TRIMETHYLXANTHINE CN2(C=NC1(=C(C(N(C(N1)=O)C)=O)2)) CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) RXN-8833 CPD-9154 CPD-9155 C1(=CC(=CC=C1Cl)[N+]([O-])=O) C1(=CC(=CC=C1Cl)N=O) 1.1.1.52-RXN CPD-7235 3-OXO-5-BETA-CHOLANATE CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-] CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-] RXN1F-166 CPD1F-137 CPD1F-139 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C3(O)(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) RXN-15391 CPD-16625 CPD-16623 CC1(C=O)(C(O)CC3(C)([CH](C1)C24(OC2C[CH]5(C(C)(C(C)(CC(O)3)4)CC[CH]8(C(C)5CCC(OC7(OCC(O)C(O)C(OC6(OC(CO)C(O)C(O)C(O)6))7))C(CO)(C)8))))) CC1(C=O)(C(O)CC3(C)([CH](C1)C24(OC2C[CH]5(C(C)(C(C)(CC(O)3)4)CC[CH]9(C(C)5CCC(OC8(OCC(OC6(OC(CO)C(O)C(O)C(O)6))C(O)C(OC7(OC(CO)C(O)C(O)C(O)7))8))C(CO)(C)9))))) RXN-11062 SELENOMETHIONINE CPD-12025 C[Se]CCC(C([O-])=O)[N+] C[Se+](C)CCC([N+])C(=O)[O-] 3-ETHYLMALATE-SYNTHASE-RXN GLYOX CPD-1130 [CH](C(=O)[O-])=O CCC(C(=O)[O-])C(C([O-])=O)O ISOVITEXIN-BETA-GLUCOSYLTRANSFERASE-RXN ISOVITEXIN ISOVITEXIN-2-O-B-D-GLUCOSIDE C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C5(OC(CO)C(O)C(O)C(OC4(OC(CO)C(O)C(O)C(O)4))5)))) RXN0-5409 CPD0-888 CPD0-1189 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP([O-])(=O)OC1(C(C(O)C(N[CH]=O)CO1)O))C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP([O-])(=O)OC1(C(C(O)C([N+])CO1)O))C)C)C)C)C)C)C RXN-8239 CPD-7972 CPD-7973 CC(C=CC=C(C=CC([O-])=O)C)=CC=CC=C(C=CC=C(C=CC(OC)=O)C)C CC(C=CC=C(C=CC(OC)=O)C)=CC=CC=C(C=CC=C(C=CC(OC)=O)C)C RXN-15403 CPD-16639 CPD-16638 CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(OC)C(C(C(C)O5)O)OC)) CC1(=C(C(=O)OC)C(=CC2(=CC3(=C(C(=C12)O)C(C4(C(=O)C=C(C(C(C3=O)4O)O)OC)O)=O)))OC5(C(OC)C(C(C(C)O5)OC)OC)) RXN-22 CANAVANINOSUCCINATE CANAVANINE C(ONC(=[N+])NC(CC(=O)[O-])C(=O)[O-])CC([N+])C([O-])=O C(CC([N+])C(=O)[O-])ONC(=[N+])N RXN-17042 CPD-18415 CPD-18416 CC(C)CC(=O)OC2(CC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=C(C)2)C3(OC3)4)(C))) CC(C)CC(=O)OC2(CC1(COC(=O)C)(C4(C(OC(C)=O)C(O)C(OC1C=C(C)2)C3(OC3)4)(C))) RXN-12729 CPD-13717 SELENOHOMOCYSTEINE C([Se]CC(C([O-])=O)[N+])CC([N+])C(=O)[O-] C(C[Se])C([N+])C(=O)[O-] RXN-8036 CPD-7417 CPD-7418 C(C2(OC(OC1(C=CC=CC=1C=CC(=O)[O-]))C(C(C2O)O)O))O C(C=CC1(=C(C=CC=C1)O))(=O)[O-] RXN-16202 S-METHYLGLUTATHIONE CPD-17447 CSCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O CSCC(C([O-])=O)NC(=O)CCC([N+])C([O-])=O 2ASDOSALCAL-RXN 2-AMINOBENZENESULFONATE 3-SULFOCATECHOL C1(C=CC(=C(C=1)N)S([O-])(=O)=O) C1(C=C(C(=C(S(=O)(=O)[O-])C=1)O)O) RXN-1302 S-1-PHENYLETHANOL PHENYL CC(O)C1(C=CC=CC=1) CC(=O)C1(C=CC=CC=1) RXN-11428 CPD-12384 CPD-12385 C(SC(CC1(C=CC=CC=1))=NO)C(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC(=O)[O-] C(SC(CC1(C=CC=CC=1))=NO)C([N+])C(=O)NCC(=O)[O-] OCTADECANAL-DECARBONYLASE-RXN CPD-55 HEPTADECANE-CPD CCCCCCCCCCCCCCCCC[CH]=O CCCCCCCCCCCCCCCCC RXN-9872 CPD-3486 CPD-10619 C1(C=C(Cl)C=C(C=1)C(=O)[O-]) C([O-])(=O)C1(O)(C=C(Cl)C=CC(O)1) RXN-11099 CPD-12064 STREPTIDINE-6-PHOSPHATE C1([N+])(C(O)C(O)C(OP([O-])(=O)[O-])C(NC(=[N+])N)C(O)1) C(NC1(C(C(C(C(C(O)1)O)OP([O-])([O-])=O)NC(N)=[N+])O))(N)=[N+] RXN-9191 CPD-12117 CPD-12125 CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)))C CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC2(C(C)=C(O)C1(C=CC=CC=1C(O)=2)))C RXN-9316 TRYPTAMINE CPD-9938 C([N+])CC2(=CNC1(=C(C=CC=C1)2)) CC1(=NCCC2(=C1NC3(C=C(O)C=CC2=3))) CHOLINE-OXIDASE-RXN CHOLINE BETAINE_ALDEHYDE C(CO)[N+](C)(C)C C[N+](C)(C[CH]=O)C RXN-13767 CPD-8006 CPD-8033 C(C4(OC(OC1(=CC2(OC(=C(C(C(C(=C1)O)=2)=O)[O-])C3(C=C(C(=CC=3)O)O))))C(C(C4O)O)O))O C(C5(OC(OC1(C=C2(OC(=C(C(C(=C(C=1)O)2)=O)OC3(C(C(C(C(O3)CO)O)O)O))C4(C=C(C(=CC=4)O)O))))C(C(C5O)O)O))O RXN-9053 CPD-9530 CPD-9531 COC1(C=CC(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O))) COC1(C=C(C(=CC=1OC)C3(=COC2(=C(C=CC(O)=C2)C3=O)))O) ADDALT-RXN DEOXYADENOSINE DEOXYINOSINE C(O)C1(OC(CC(O)1)N3(C=NC2(=C(N)N=CN=C23))) C(O)C1(OC(CC(O)1)N3(C=NC2(=C(O)N=CN=C23))) RXN-11808 CPD-12786 CPD-12787 CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC7(OC(CO)C(OC6(OC(CO)C(O)C(OC5(OC(CO)C(O)C(O)C(OC4(OC(C([O-])=O)C(OC3(OC(COC2(OC(COC1(OC(C)C(O)C(O)C(O)1))C(O)C(O)C(O)2))C(O)C(O)C(O)3))C(O)C(O)4))5))C(O)6))C(O)C(O)7))C)C)C)C)C)C)C CC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)COP(=O)([O-])OP(=O)([O-])OC7(OC(CO)C(OC6(OC(CO)C(O)C(OC5(OC(COC(=O)C)C(O)C(O)C(OC4(OC(C([O-])=O)C(OC3(OC(COC2(OC(COC1(OC(C)C(O)C(O)C(O)1))C(O)C(O)C(O)2))C(O)C(O)C(O)3))C(O)C(O)4))5))C(O)6))C(O)C(O)7))C)C)C)C)C)C)C RXN-15534 CPD-14907 CPD-16776 COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(O)=CC=1))OC2=CC(O)=3)[O-])) COC1(=CC(=CC=C(O)1)C2(OC3(C(C(=O)C=2[O-])=C(O)C(OC)=C(O)C=3))) RXN-9162 CPD-9677 CPD-9711 C=C(COC1(OC(CO)C(O)C(O)C(O)1))C2(CC3(C(O2)=CC=C4(C=3OC5(C(C(O)4)C6(C(OC5)=CC(OC)=C(OC)C=6))))) C=C(C5(OC4(C=CC3(C(C2(C1(C=C(C(=CC=1OCC2OC=3C=4C5)OC)OC)))O))))CO RXN-16126 CPD-17378 CPD-17380 C4(NC1(C=CC=CC=1C(CC3(NC(=O)C(CC2(=CNC=N2))NC(=O)3))=4)) C=CC(C)(C)C23(CC5(N(C(NC1(C=CC=CC=12))3)C(=O)C(CC4(=CNC=N4))NC(=O)5)) RXN-13395 ARACHIDONIC_ACID CPD-8892 CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-] CCCCCC=CCC=CC=CC=C[CH]1(O[CH]1CCCC(=O)[O-]) 1.1.1.254-RXN D-CARNITINE 3-DE-H-CARNITINE C[N+](CC(O)CC(=O)[O-])(C)C C(C(=O)CC(=O)[O-])[N+](C)(C)C RXN-15296 CPD-10247 CPD-16501 C(C1(OC(O)C(O)C(O)C(O)1))S(=O)(=O)[O-] C(S([O-])(=O)=O)C1(OC(O)(CO)C(O)C(O)1) RXN-665 CPD-1005 CPD-1006 CC(C1(C(O)C(O)C(=CC=1)C([O-])=O))C CC(C)C1(C=CC(C(=O)[O-])=C(C=1O)O) RXN66-28 DESMOSTEROL-CPD CHOLESTEROL CC(C)=CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2CC=C4(C(C)3CCC(O)C4)))) CC(C)CCCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-11548 1-3-7-TRIMETHYLXANTHINE CPD-12480 CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C)) CN1(C(=O)NC2(=C1C(=O)N(C)C(=O)N(C)2)) RXN-5421 INDOLE_ACETATE_AUXIN INDOLE-3-GLYCOLATE C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) C2(=C(C1(C=CC=CC=1N2))C(O)C(=O)[O-]) RXN-14830 CPD-15735 CPD-13962 CC5(C(O)C([N+])CC(OC4(C3(C(=C2(C(C1(C(=CC=CC=1C(C2=C(C=3CC(C(O)C)(C4)O)O)=O)OC))=O))O)))O5) CC1(C(O)C([N+])CC(O1)OC2(CC(O)(C(=O)C)CC4(C2=C(O)C3(C(=O)C5(C(OC)=CC=CC(C(=O)C=3C=4O)=5))))) THIAMIN-TRIPHOSPHATASE-RXN CPD-611 THIAMINE-PYROPHOSPHATE CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2)) RXN-17425 CPD-9066 CPD-18840 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-11424 CPD-12395 CPD-12396 CSCCCCCC#N=O CSCCCCCC(SCC(NC(CCC(C(=O)[O-])[N+])=O)C(=O)NCC([O-])=O)=NO RXN-12251 CPD-13175 CPD-13174 C(C1(O)(C(=O)CCC=C1))(OCC2(C=CC=CC=2))=O C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O RXN-9716 CPD-10347 CPD-10348 C(O)C1(OC(C(O)C(O)C(O)1)C4(=C(OC2(OC(CO)C(O)C(O)C(O)2))C=C3(OC(=CC(C3=C(O)4)=O)C5(C=CC(O)=CC=5)))) CC6(OC(OC1(C(O)C(O)C(CO)OC1C4(=C(OC2(OC(CO)C(O)C(O)C(O)2))C=C3(OC(=CC(C3=C(O)4)=O)C5(C=CC(O)=CC=5)))))C(O)C(O)C(O)6) RXN1F-474 CPD1F-90 CPD1F-461 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) CC4(OC(OC2(=C(C1(=CC=C(O)C=C1))OC3(C(C(=O)2)=C(C=C(C=3)[O-])O)))C(C(C4O)O)O) MALSYN-RXN GLYOX MAL [CH](C(=O)[O-])=O C(=O)([O-])CC(O)C([O-])=O RXN-16034 CPD-10534 CPD-17275 CC([CH]3(CC[CH]4([CH]2(C(O)C[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-] CC([CH]3(CC[CH]4([CH]2(C(=O)C[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-] RXNARA-8002 CPD-464 CPD-12321 CC(=CCCC(=CCCC(=CCCC(=CC1(C(CCC=C(CCC=C(CCC=C(C)C)C)C)(C1COP(OP(=O)([O-])[O-])([O-])=O)C))C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C RXN-12698 NAPHTHOL CPD-13686 C1(C=CC2(=C(C=1)C=CC=C2O)) C2(C=CC3(=C(OC1(OC(C(C(C1O)O)O)CO))C=CC=C(C=2)3)) RXN-11210 3-UREIDO-ISOBUTYRATE CPD-471 CC(CNC(N)=O)C(=O)[O-] CC(C[N+])C([O-])=O RXN-11968 GERANIOL GERANIAL CC(C)=CCCC(=CCO)C CC(C)=CCCC(=C[CH]=O)C SYNEPHRINE-DEHYDRATASE-RXN 1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN HYDRPHENYLAC-CPD C[N+]CC(O)C1(C=CC(O)=CC=1) [CH](=O)CC1(C=CC(O)=CC=1) RXN-11659 CPD-110 CPD-12629 C(C1(=CC=CC=C1O))([O-])=O C(O)C2(OC(OC(C1(C=CC=CC=1O))=O)C(O)C(O)C(O)2) RXN-14743 CPD-331 CPD-15607 CC(C(O)CCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CC(C(=O)C[CH](C(=O)C=C23)4)O)))) CC(C(O)CCC(O)(C)C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CC(C(O)C[CH](C(=O)C=C23)4)O)))) RXN-7782 DIHYDROKAEMPFEROL-CMPD CPD-7087 C1(=C(C=CC(=C1)O)C2(OC3(C(C(C2O)=O)=C(O)C=C(O)C=3))) C3(C(C2(OC1(C=C(C=C(C=1C(C2O)=O)O)[O-])))=CC(=C(C=3O)O)O) RXN-8779 L-SORBOSONE CPD-9056 [CH](=O)C(C(C(C(CO)O)O)O)=O C(=O)C1(O)(C(O)C(O)C(O)CO1) RXN-10890 CPD-8486 CPD-721 COC1(=C(O)C(OC)=CC(C([O-])=O)=C1) COC1(=C(C(=CC(=C1)C([O-])=O)O)O) RXN-16830 CPD-18151 CPD-18153 C1(OC(=O)C2(C([O-])=CC(=O)C(O)=CC1=2)) C1(O)(OC(=O)C2(C([O-])=CC(=O)C(O)=CC1=2)) RXN-17462 CPD-18877 CPD-18882 CCCC5(=C(CO)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-9752 CPD-10447 CPD-10449 CC1(C(NO)=CC([N+](=O)[O-])=CC([N+](=O)[O-])=1) CC2(C(NO)=C(C1(OC(CO)C(O)C(O)C(O)1))C([N+]([O-])=O)=CC([N+]([O-])=O)=2) COLCYD-RXN 4-CARBOXYBENZYL-ALCOHOL 4-CARBOXYBENZALDEHYDE C(C1(=CC=C(C=C1)C([O-])=O))O C(C1(C=CC(C(=O)[O-])=CC=1))=O RXN-16556 CPD-17811 CPD-17812 CCC=CCCCCCCCCCCO CCC=CCCCCCCCCCCOC(=O)C RXN-9725 CPD-7630 CPD-591 C3(=C(C2(OC1(=CC(=CC(=C1CC2O)O)O)))C=C(O)C(=C3)O) C3(C(C1(C(=CC2(=C([O-])C=C(O)C=C([O+]=1)2))[O-]))=CC(O)=C(C=3)O) ALLYL-ALCOHOL-DEHYDROGENASE-RXN ALLYL-ALCOHOL ACROLEIN C=C[CH]O C=C[CH]=O RXN0-5214 L-ASCORBATE-6-PHOSPHATE CPD-2343 C(OP([O-])(=O)[O-])C(O)C1(C([O-])=C(O)C(=O)O1) C(OP([O-])([O-])=O)C(O)C(C(C(C([O-])=O)O)=O)O UROGENDECARBOX-RXN UROPORPHYRINOGEN-III COPROPORPHYRINOGEN_III C(=O)([O-])CCC3(C(=C2(CC5(NC(CC4(NC(CC1(NC(=C(C=1CC(=O)[O-])CCC(=O)[O-])CC(N2)=3))=C(CC(=O)[O-])C=4CCC(=O)[O-]))=C(CC([O-])=O)C(CCC(=O)[O-])=5)))CC(=O)[O-]) CC1(=C2(CC5(=C(C)C(CCC([O-])=O)=C(CC4(=C(CCC([O-])=O)C(C)=C(CC3(=C(CCC(=O)[O-])C(C)=C(CC(=C(CCC([O-])=O)1)N2)N3))N4))N5))) RXN-12011 CPD-12971 CPD-12972 C(C([N+])P(=O)([O-])[O-])OP([O-])(=O)[O-] CC(C)CC([N+])C(=O)NC(=C)P(=O)([O-])O 1.14.13.76-RXN TAXA-42011-DIEN-5-ALPHA-YL-ACETATE 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH CC1(CCC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)OC(C)=O))) CC1(CCC2(CC3(C(=C)C(CCC(C)(CC(O)C=1C(C)(C)2)3)OC(C)=O))) RXN-7779 CPD-6641 CPD-6643 C3(C=C(C2(C(=O)C1(C(O)=CC([O-])=CC=1OC=2)))C(O)=CC(O)=3) CC(C)=CCC3(=C(C(C1(=COC2(C(C(=O)1)=C(O)C=C([O-])C=2)))=CC=C(O)3)O) HYDROXYMANDELONITRILE-LYASE-RXN CPD-648 HCN C1(C=C(O)C=CC=1C(O)C#N) C#N RXN-13949 CPD1F-453 CPD-14988 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(OC4(C(O)C(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))OC(C(O)4)CO))(=O)C=CC5(C=CC(O)=CC=5) RXN66-342 3-BETA-HYDROXYANDROST-5-EN-17-ONE CPD66-29 CC24(CCC(O)CC(=CC[CH]1([CH]3(CCC(=O)C(CC[CH]12)(C)3)))4) CC24(CCC(=O)CC(=CC[CH]1([CH]3(CCC(=O)C(CC[CH]12)(C)3)))4) RXN-14674 CPD-4187 CPD-15501 CC(C)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3(C2=CC=C4(C(C)3CCC(O)C4)))) CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C=C(C(=O)C=C23)4)))) RXN-14621 CPD-9250 CPD-12099 CC(C)=CCCC(C)(OC2(C(O)C(C(O)C(COC1(C(O)C(O)C(O)C(CO)O1))O2)O))[CH]3(CCC4([CH]3C(O)C[CH]5(C4(C)CC[CH]6(C5(C)CCC(C(C)(C)6)OC7(C(C(C(O)C(CO)O7)O)OC8(C(O)C(C(O)C(CO)O8)O)))))C) CC(C)=CCCC(C)(OC2(C(O)C(C(O)C(COC1(C(O)C(O)C(O)C(CO)O1))O2)O))[CH]3(CCC4([CH]3C(O)C[CH]5(C4(C)CC[CH]6(C5(C)CCC(C(C)(C)6)OC7(C(C(C(O)C(CO)O7)O)O))))C) RXN-8056 CPD-7559 CPD-7560 CC1(CC[CH]2(C(CC[CH]([CH](C=1)2)C(C([O-])=O)C)C)) CC2([CH]1(CCC(C)(OO)C=C1[CH](CC2)C(C([O-])=O)C)) MALEYLPYRUVATE-ISOMERASE-RXN CPD-1070 CPD-277 C([O-])(=O)C=CC(CC(=O)C([O-])=O)=O C([O-])(=O)C=CC(CC(C([O-])=O)=O)=O RXN-10617 CPD-11403 CPD-11411 C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) C(OC1(C(O)C(O)C(O)C(C(=O)[O-])O1))(=O)CC2(=CC(I)=C(C(I)=C2)OC3(C=C(I)C(O)=C(I)C=3)) RXN-4763 CPD-4562 ONONIN COC1(C=CC(=CC=1)C4(C(=O)C3(C(=CC(OC2(C(O)C(C(O)C(O2)COC(CC([O-])=O)=O)O))=CC=3)OC=4))) COC1(C=CC(=CC=1)C3(C(C2(C=CC(=CC=2OC=3)OC4(C(C(O)C(C(CO)O4)O)O)))=O)) RIBULPEPIM-RXN L-RIBULOSE-5-P XYLULOSE-5-PHOSPHATE C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CO C(OP([O-])(=O)[O-])C(O)C(O)C(=O)CO RXN-12080 CPD-13036 SORBITOL C(O)C(O)C(O)C(=O)C(O)CO C(C(C(C(C(CO)O)O)O)O)O RXN-15606 P-HYDROXY-PHENYLPYRUVATE CPD-14619 C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) C1(C=C(C=CC=1C2(C(C(=C(C(C=2O)=O)C3(C=CC(=CC=3)O))O)=O))O) RXN-8453 APIGENIN CPD-8632 C2(C(C=CC(C1(C(=CC(=CC(O)=1)O)O))=O)=CC=C(C=2)O) C(O)C3(C(O)C(O)C(O)C(OC1(C=C(C(=C(C=1)O)C(C=CC2(C=CC(=CC=2)O))=O)O))O3) RXN-16496 CPD-17728 CPD-17729 C([O-])(=O)C(=O)CCC1(=CC=C(C=C1)O) C([O-])(=O)C([N+])CCC1(=CC=C(C=C1)O) RXN-17096 CPD-10247 CPD-18481 C(C1(OC(O)C(O)C(O)C(O)1))S(=O)(=O)[O-] C(C1(OC(=O)C(O)C(O)C(O)1))S(=O)(=O)[O-] RXN-9282 CPD-9895 CPD-9897 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(=CC(C([O-])=O)=C1)O)O))C)C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C)C)C)C)C RXN-9239 CPD-9863 CPD-9868 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=CC=CC=1))C)C)C)C)C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C)C RXN-15744 PROPANE-1-2-DIOL LACTALD CC(CO)O CC([CH]=O)O RXN-9366 CPD-12122 CPD-12130 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C=C(O)C2(C=CC=CC(C(O)=1)=2)))C)C)C)C)C CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(C(C)=C(O)C2(C=CC=CC(C(O)=1)=2)))C)C)C)C)C RXN-8284 CPD-170 CPD-8065 C(O)C1(C(O)C(O)C(O)C(O1)OCC4(C(O)C(O)C(O)C(OCC3(C(O)C(O)C(O)C(OC2(CO)(C(O)C(O)C(CO)O2))O3))O4)) C(O)C1(C(O)C(O)C(O)C(O1)OCC2(C(O)C(O)C(O)C(O2)OCC5(C(O)C(O)C(O)C(OCC4(C(O)C(O)C(O)C(OC3(CO)(C(O)C(O)C(CO)O3))O4))O5))) RXN-15187 CPD-248 CPD-16172 C(C1(C(=CC=CC=1)NC=O))=O C(C1(C(=CC=CC=1)N))=O RXN0-4281 ACETOL METHYL-GLYOXAL CC(=O)CO CC([CH]=O)=O RXN-8019 CPD-7404 CPD-7405 C2(N=C(O)N=C(NC1(CC1))N=2)(N) C1(=NC(O)=NC(=N1)O)(NC2(CC2)) 5.3.1.17-RXN CPD-37 CPD-343 [CH](=O)C(O)C(O)CC(=O)C(=O)[O-] C(C(C(CC(C([O-])=O)=O)O)=O)O RXN-10567 CPD-11293 CPD-11377 CC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])(=O)[O-] CC(C)=CCCC1(C)(C2(C[CH]3(C(C)1[CH](C2)3))) RXN-10955 CPD-1107 CPD-178 C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) C1(O)(C(O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])1) RXN-10082 CPD-10824 CPD-10825 CC1(=CC(=O)OC(CC(=O)[O-])1) CC1(=C(OC(C1)=O)CC(=O)[O-]) 4-HYDROXYPHENYLPYRUVATE-DIOXYGENASE-RXN P-HYDROXY-PHENYLPYRUVATE HOMOGENTISATE C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) C1(C(=CC(=C(C=1)O)CC([O-])=O)O) RXN-17161 ALL-TRANS-PENTAPRENYL-DIPHOSPHATE CPD-18553 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-] C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(C)=CC3))) RXN-9562 CPD-10204 CPD-10208 CC1(=C([O-])C(=O)CO1) CCCC=C1(C(=O)C([O-])=C(C)O1) RXN-13513 CPD-14502 CPD-14503 C=C2(CC35(CC(OC1(OC(CO)C(O)C(O)C(O)1))2CCC(C4(C(CC3)C(C(O)=O)(C)CCC4)C)5)) C=C3(CC46(CC(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))3CCC(C5(C(CC4)C(C(O)=O)(C)CCC5)C)6)) L-RHAMNONATE-DEHYDRATASE-RXN L-RHAMNONATE DEHYDRO-3-DEOXY-L-RHAMNONATE CC(O)C(O)C(O)C(O)C([O-])=O CC(O)C(O)CC(=O)C([O-])=O RXN-292 CPD-6224 CPD-632 C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CC(O)C(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C(=O)[O-])(C)C(O)C(=O)C=C([CH](CC2)3)4))C([O-])=O))) SINAPINE-ESTERASE-RXN O-SINAPOYLCHOLINE SINAPATE C(COC(=O)C=CC1(C=C(OC)C(O)=C(C=1)OC))[N+](C)(C)C COC1(C=C(C=C(OC)C(O)=1)C=CC([O-])=O) RXN-15023 CPD-15909 CPD-15908 CC(C)=CCCC(C)=CCCC(C)=CCC2(C(C1(C=CC=CC=1NC(C)=2))=O) CC(C)=CC(O)CC(C)=CCCC(C)=CCC2(C(C1(C=CC=CC=1NC(C)=2))=O) RXN1F-93 DIHYDROKAEMPFEROL-CMPD CPD1F-90 C1(=C(C=CC(=C1)O)C2(OC3(C(C(C2O)=O)=C(O)C=C(O)C=3))) C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) RXN66-103 CPD-2748 CPD-2749 C1(CC[CH]([N+]1)C2(C=NC=CC=2)) C1(=O)(CC[CH](N1)C2(C=NC=CC=2)) RXN-8829 CPD-9146 CPD-9147 CC1(C=CC(=CC=1)NO) CC1(=CC=C(N)C(O)=C1) RXN-13644 CPD-14649 CPD-14651 CC(C=CC1(=C(C)CCCC(C)(C)1))=COC2(C=C(C)C(=O)O2) CC1(CCCC(C)(C)C=1C=CC(C([O-])=O)=COC2(C=C(C)C(=O)O2)) RXN-13149 CPD-14137 CPD-14139 C([N+])C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C([N+])C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)OC3(OC(CO)C(O)C(O)C(O)3))[N+])) DIENELACHYDRO-RXN TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E 2-CHLOROMALEYLACETATE C1(=C(Cl)C(=O)OC(=CC(=O)[O-])1) C([O-])(=O)C(Cl)=CC(=O)CC(=O)[O-] RXN-15493 CPD-16749 CPD-16748 COC1(C=CC(=CC=1OC)C2(C4(=CC5(=C(C(OC)=C(C(C3(C2C(OC3)=O))O)4)OCO5)))) COC1(C=CC(=CC=1OC)C2(C5(=CC6(=C(C(OC)=C(C(C3(C2C(OC3)=O))OC4(C(C(C(O)C(O4)CO)O)O))5)OCO6)))) RXN-8974 3-HYDROXY-PROPIONATE MALONATE-S-ALD C(CO)C([O-])=O [CH](=O)CC([O-])=O RXN-8921 CPD-9318 CPD-9319 CC(=CCCC(=CCC1(C(=CC=C(C=1)C(=O)[O-])O))C)C CC(=CCCC(=CCC1(C(=CC=C(C=1)O)O))C)C DCTP-PYROPHOSPHATASE-RXN DCTP DCMP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP([O-])([O-])=O RXN-15951 CPD-17186 CPD-17185 CC(CC(=O)[O-])=CC(=O)N(O)CCCC([N+])C([O-])=O CC(=CC(N(CCCC1(NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(C(C=C(CC([O-])=O)C)=O)O)NC(=O)C(CCCN(C(C=C(CC([O-])=O)C)=O)O)NC(=O)1))O)=O)CC([O-])=O RXN-8910 CPD-17436 CPD-9307 CC=CSCC([N+])C([O-])=O CC=CS(=O)CC([N+])C([O-])=O RXNQT-4328 CPDQT-415 CPDQT-419 CSCCCCCCCCC(S)=NO CSCCCCCCCCC(=NO)SC1(OC(CO)C(O)C(O)C(O)1) RXN-8500 CPD-8678 CPD-8682 CCC=CCC=CC=CC(CCCCCCCC([O-])=O)OO CCC=CCC=CC=C1(C(CCCCCCCC([O-])=O)O1) 3-OXOLAURATE-DECARBOXYLASE-RXN 3-OXODODECANOATE 2-UNDECANONE CCCCCCCCCC(CC([O-])=O)=O CCCCCCCCCC(=O)C GLYOXI-RXN S-LACTOYL-GLUTATHIONE METHYL-GLYOXAL CC(O)C(=O)SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O CC([CH]=O)=O RXN-3121 CPD-1102 INDOLE-3-ACETYL-BETA-4-D-GLUCOSE C3(=C(CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))C2(C=CC=CC=2N3)) C2(NC3(=C(C(CC(OC1(C(O)C(O)C(O)OC(CO)1))=O)=2)C=CC=C3)) RXN-15820 CPD-17080 VANILLIN COC1(=CC(=CC=C(O)1)C=CC2(=C(O)C(OC)=CC(C=CC([O-])=O)=C2)) COC1(C(=CC=C([CH]=O)C=1)O) RXN-13114 3-METHYLXANTHINE CPD-12489 CN1(C(NC(C2(=C1N=CN2))=O)=O) CN2(C1(=C(NC(=O)N1)C(=O)NC(=O)2)) RXN-14979 CPD-15447 CPD-15445 CC(=CCCC([CH]1([CH]2(C(C)(CC1)C3(C)(CC(O)[CH]4(C(C(O)CCC(C)([CH](CC(O)2)3)4)(C)C)))))(C)O)C CC(=CCCC([CH]1([CH]3(C(C)(CC1)C4(C)(CC(OC2(C(O)C(O)C(O)C(CO)O2))[CH]5(C(C(O)CCC(C)([CH](CC(O)3)4)5)(C)C)))))(C)OC6(OC(CO)C(O)C(O)C(O)6))C RXN-10908 L-EPINEPHRINE DIHYDROXYPHENYLGLYCOLALDEHYDE C[N+]CC(O)C1(C=CC(=C(C=1)O)O) C(=O)C(O)C1(C=CC(O)=C(O)C=1) RXNQT-4313 CPDQT-277 CPDQT-262 CSCCCCCCCCC([N+])C(=O)[O-] C(=NO)CCCCCCCCSC RXN-13724 SQUALENE CPD-465 CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C CC(=CCCC(=CCCC(=CC1(C(CCC=C(CCC=C(C)C)C)(C1COP(OP([O-])([O-])=O)([O-])=O)C))C)C)C 4-HYDROXY-2-KETOPIMELATE-LYSIS-RXN CPD-804 SUCC-S-ALD C(CCC(O)CC(C([O-])=O)=O)([O-])=O C([CH]=O)CC(=O)[O-] RXN0-1401 RIBOSE-15-BISPHOSPHATE PRPP C(C1(OC(C(C1O)O)OP([O-])([O-])=O))OP([O-])([O-])=O C(OP(=O)([O-])[O-])C1(OC(OP([O-])(=O)OP([O-])(=O)[O-])C(O)C(O)1) RXN-14917 CPD-11712 CPD-15834 CC(=CCCC(C)=CCCC(=CCCC(C)=CCC1(=C(O)C(C)=CC(O)=C1))C)C CC(=CCCC(C)=CCCC(=CCCC(C)=CCC1(=C(O)C(C)=C(C)C(O)=C1))C)C RXN-14315 COBALT-FACTOR-III CPD-9040 CC1(=C8([N+]4(=C(C=C7(N3(C(=CC5(C(CC(=O)[O-])=C(CCC(=O)[O-])C6(=CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C1N2[Co--]34[N+]=56))))C(CCC(=O)[O-])C(C)(CC(=O)[O-])7)))C(CCC(=O)[O-])C(C)(CC(=O)[O-])8))) CC4(C7(N8([Co--]25([N+]1(C(=C(CCC(=O)[O-])C(CC(=O)[O-])C=1C=C3(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C(N23)=CC6(C(CCC(=O)[O-])C(C=4[N+]5=6)(C)CC([O-])=O)))CC(=C(CCC(=O)[O-])C(CC(=O)[O-])=7)8))))) RXN-17439 CPD-18846 CPD-18852 CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-13937 CPD-7252 CPD-14952 COC1(=CC=C(C=C1)C3(=C([O-])C(=O)C2(=C(O)C=C(O)C=C2O3))) COC1(C=CC(=CC=1)C2(OC3(C(C(=O)C(OC)=2)=C(O)C=C(O)C=3))) RXN-16968 CPD-18289 CPD-18290 CC1(C=C(CO)C=CC=1O) CC1(C=C([CH]=O)C=CC=1O) RXN-12597 CPD-13539 CPD-13541 CC1(CCCC2(C3(CCC4(CC(CCC12)3CC4C([O-])=O)))C)C CC1(CCCC2(C3(CCC4(CC(CCC12)3CC4C([O-])=O)))C)C=O RXN-16107 CPD-17358 CPD-17359 CC(C)=CCC1(C(O)=CC=C2(C=1NC3(C(C)(C)[CH]6(CC45(C(=O)NC(CC2=3)(C(N(CCC4)5)=O)6))))) CC1(C)(OC2(=CC=C3(C(=C(C=C1)2)NC4(C(C)(C)[CH]7(CC56(C(=O)NC(CC3=4)(C(N(CCC5)6)=O)7)))))) RXN-4621 CPD-4209 PRENAL CC(C)=CCNC1(=NC=NC2(NC=NC1=2)) CC(=CC=O)C CONIFERIN-BETA-GLUCOSIDASE-RXN CPD-1777 CONIFERYL-ALCOHOL COC2(=CC(C=CCO)=CC=C(OC1(OC(CO)C(O)C(O)C(O)1))2) COC1(=CC(C=CCO)=CC=C(O)1) 1.14.13.77-RXN TAXA-42011-DIEN-5A-OL TAXA-42011-DIEN-5A13A-DIOL CC1(CCC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)O))) CC1(C(CC2(CC3(C(=C)C(CCC(C)(CCC=1C(C)(C)2)3)O)))O) DIMETHYLGLYCINE-DEHYDROGENASE-RXN DIMETHYL-GLYCINE SARCOSINE C[N+](CC([O-])=O)C C[N+]CC(=O)[O-] RXN-8692 CPD-8919 CPD-8917 C4(CCCC3(C1(CC(C2(CCCCN(C1=O)2))C[N+]34))) C4(CCCC3(C1(CC(C2(CCCC(N(C1)2)=O))C[N+]34))) RXN-11414 3-METHYLTHIOPROPANALDOXIME CPD-12389 CSCCCC=NO CSCCCC#N=O RXN-4542 CPD-4443 CPD-4442 CC(CO)=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP([O-])([O-])=O)O)O))C=NC=23)) CC(CO)=CCNC3(=NC=NC2(N(C1(C(C(C(O1)CO)O)O))C=NC=23)) RXN-12295 CPD-13218 CPD-13220 C=CC(CC)=O CCC(CC)=O R541-RXN CPD-862 CPD-863 CC1(C)([CH]2(CCC1(C)C(=O)C2)) CC1(C)([CH]2(C(O)CC1(C(=O)C2)C)) RXN-11087 CPD-12033 CPD-12037 C1(C=C(O)C=CC=1C(O)[CH]2(OC3(C(C(=O)2)=CC=C(C=3)O))) C1(C=C(O)C=CC=1[CH]=C2(C(=O)C3(C(O2)=CC(O)=CC=3))) RXN-13389 CPD-14359 CPD-14360 CC(=O)C1(=C([O-])C(O)C2(C(C(=O)1)=C(O)C3(=C(C=2)C=C4(C(=C(O)3)C(O)=CC(O)=C4)))) CC(=O)C1(=C(O)C(O)[CH]2(C(O)(C(=O)1)C(O)=C3(C(=C2)C=C4(C(=C(O)3)C(O)=CC(O)=C4)))) RXN-13310 CPD-14262 CPD-14289 C=CC(C)(C=CC(C)CCC=C(C)CCC(C(=C)C)C)CCC=C(C)CCC(C)C(=C)C C=CC(C)(C=CC(C)CCC(C)C(=C)CCC(C)C(=C)C)CCC=C(C)CCC(C)C(=C)C RXN-7667 CPD-12575 CPD-7010 C(O)C1(C(O)C(O)C(O)C(O1)OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3))) C(O)C3(OC(OC2(C(O)C(O)C(OC1(=CC=C(C=C1)CC(C([a RXN-11643 CPD-11782 CPD-11779 C1(OC4(C=C(O)C=CC(C2(=C1C3(C(O2)=CC(O)=CC=3)))=4)) C1(OC4(C=C(O)C=CC(C2(=C1C3(C(O2)=CC(O)=CC=3)))=4))(=O) RXN-9437 CPD-7026 CPD-10077 COC1(=CC=C(C=C1)C2(=COC3(C=C(O)C(OC)=CC(C(=O)2)=3))) COC1(C=CC(=CC=1)C2(C(C4(C(OC=2)=CC(OC3(OC(C(C(C3O)O)O)CO))=C(OC)C=4))=O)) RXN-17591 CPD-9436 CPD-19028 C=CC(=C)C C=CC1(C)(OC1) TREHALOSE6PSYN-RXN CPD-12575 TREHALOSE-6P C(O)C1(C(O)C(O)C(O)C(O1)OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3))) C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)COP([O-])(=O)[O-])O)O)O)))O RXN-8752 CPD-9016 URATE C1(NC2(N=C(NC(C(=N1)O)=2)O)) C12(NC(=O)NC=1C(=O)NC(=O)N2) RXN-682 CPD-313 CPD-1022 C(CC[N+])[N+] C(CCNO)[N+] RXN66-316 CPD-4579 CPD-4580 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(CO)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C([CH]=O)C(O)CCC(C)1C=2CCC(C)34)))) RXN-17693 CPD-19108 CPD-19106 C(C1(C=CCC2(=C1NC3(C=CC=CC(N2)=3))))(=O)[O-] C(C1(=CC=CC2([CH]1NC3(C=CC=CC(N=2)=3))))(=O)[O-] RXN-9757 CPD-10471 CPD-10472 C[S+](C)CCC[N+] C[S+](C)CCC=O RXN-719 CPD-719 CPD-634 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC(=O)[CH]1(CC(O)C(O)CC(C)1[CH]2CCC(C)34)))) RXN-16414 CPD-17650 CPD-7853 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) CC(C=CC=C(C=CC1(C(CCC(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) RXN-17039 CPD-18412 CPD-18413 CC2(CCC1(COC(=O)C)(C4(C(O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(COC(=O)C)(C4(C(OC(C)=O)C(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-12860 CPD-13906 CPD-13894 C=CC1(=CC(C([O-])=O)[N+]C1) CCCC1(CC(C([O-])=O)[N+]C1) RXN-16782 CPD-18091 CPD-18100 C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC=C(O)C=5) C1(C=C(O)C(O)=CC=1C=CC(=O)OCC6(OC(OC3(C(=[O+]C2(C(=C([O-])C=C(O)C=2)C=3))C4(=CC=C(O)C=C4)))C(OC5(OCC(O)C(O)C(O)5))C(O)C(O)6)) RXN-14031 CPD-15042 CPD-15043 C=C[CH]2(C(OC1(C(O)C(O)C(O)C(CO)O1))OC=C3(C(=O)N4(CC5(C(=O)C6(C=CC=CC(NC([CH](C[CH]23)4)=5)=6))))) C=C[CH]2(C(OC1(C(O)C(O)C(O)C(CO)O1))OC=C3(C(=O)N4(CC5(=CC6(C=CC=CC(N=C([CH](C[CH]23)4)5)=6))))) RXN-13822 MYRICETIN CPD-14843 C1(C(O)=C(O)C(O)=CC=1C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) C1(C(O)=C(O)C(O)=CC=1C3(OC4(C=C(O)C=C(O)C(C(=O)C(OC2(C(C(C(O)C(O2)CO)O)O))=3)=4))) RXN-0 PUTRESCINE CPD-569 C([N+])CCC[N+] CC(=O)NCCCC[N+] RXN-4735 CPD-4441 CPD-4620 CC(CO)=CCNC2(C1(=C(NC=N1)N=CN=2)) CC(=CCNC1(C2(=C(N=CN=1)NC=N2)))COC3(C(C(C(C(O3)CO)O)O)O) DEOXYADENYLATE-KINASE-RXN DAMP DADP C(C3(C(CC(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O))OP([O-])([O-])=O C(C3(C(CC(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O))OP(OP([O-])([O-])=O)([O-])=O RXN-12223 CPD-13149 CPD-13150 CC(C)=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)C)C)C)C)C CC(C=CC=C(C=CC=C(C=O)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=O)C)C)C RXN-9828 CPD-10570 VITAMIN_D3 CC(C)CCCC(C)[CH]1(C2(C)([CH](CC1)C(=CCC2)C=CC3(CC(O)CCC(C)=3))) CC(C)CCCC(C)[CH]1(CC[CH]2(C(CCCC(C)12)=CC=C3(CC(CCC(=C)3)O))) RXN-16455 CPD-7850 CPD-7861 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CC(CC2(C)C)O)C) RXN-8180 CPD-7846 PROTOPINE C[N+]16([CH](C3(=C(CC1)C=C2(C(OCO2)=C3)))CC5(=C(C4(=C(OCO4)C=C5))C6)) CN4(CCC2(C=C1(C(OCO1)=CC=2C(=O)CC5(C=CC3(OCOC=3C(C4)=5))))) STIPITATONATE-DECARBOXYLASE-RXN CPD-45 STIPIT-CPD C1(=O)(OC(=O)C2(C([O-])=CC(=O)C(O)=CC1=2)) C(=O)(C1(=CC(=CC(=O)C([O-])=C1)O))[O-] RXN-1241 CONIFERYL-ALDEHYDE FERULIC-ACID COC1(=CC(C=CC=O)=CC=C(O)1) COC1(=CC(C=CC([O-])=O)=CC=C(O)1) 3-SULFINYL-PYRUVATE-SPON-RXN 3-SULFINYL-PYRUVATE SO3 C(S([O-])=O)C(=O)C(=O)[O-] [O-]S([O-])=O RXN-11273 CPD-685 CPD-12222 CC2(C)(C1(CC(C)(CC1)C(O)2)) C=C1(C2(C(C)(C)C(C1)CC2)) RXN-7820 APIGENIN CPD-7120 C2(C(C=CC(C1(C(=CC(=CC(O)=1)O)O))=O)=CC=C(C=2)O) CC(=CCC1(C(=CC(=C(C=1O)C(C=CC2(C=CC(=CC=2)O))=O)O)[O-]))C RXN-9739 DMSO CPD-7670 CS(=O)C CSC RXN-10134 CPD-10895 CPD-13246 C1(=C(Cl)C(Cl)=CC([O-])=C(Cl)1) C1(=C(C(=O)C=C(Cl)C1=O)Cl) RXNQT-4345 CPDQT-27 CPDQT-340 CSCCCCC(=O)C([O-])=O CSCCCCC([N+])C(=O)[O-] RXN0-302 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE CC(OP(=O)([O-])[O-])(CO)C(O)COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O CC1(CO)(OP(=O)([O-])OP(=O)([O-])OCC(O)1) RXN-5443 INDOLE-3-GLYCOL INDOLE-3-KETOL C2(=C(C1(C=CC=CC=1N2))C(O)CO) C2(=C(C(=O)CO)C1(C=CC=CC=1N2)) RXN-9612 CPD-10236 RIFAMYCIN-B CC2(C=CC=C(C)C(=O)NC1(C=C(O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(OC)C(C)C(C(C)C(O)C(C)C(O)2)OC(=O)C)(C)C(=O)C=34)))) CC2(C=CC=C(C)C(=O)NC1(C=C(OCC([O-])=O)C4(=C(C(O)=1)C([O-])=C(C)C3(OC(OC=CC(OC)C(C)C(C(C)C(O)C(C)C(O)2)OC(=O)C)(C)C(=O)C=34)))) RXN-12439 CPD-13445 CPD-13458 C(O)C1(OC(O)C(O)C(C(OS(=O)([O-])=O)1)OC2(O[CH]3(CO[CH](C(O)2)C3O))) C(O)C1(OC(O)C(O)C(C(O)1)OC2(O[CH]3(CO[CH](C(O)2)C3O))) RXN-6021 CHOLINE BETAINE_ALDEHYDE C(CO)[N+](C)(C)C C[N+](C)(C[CH]=O)C RXN-17447 CPD-18861 CPD-18864 CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCCC5(=C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) RXN-16579 CPD-17876 CPD-17873 C(=O)(N)C1(=C([O-])CC2(O)(C(C1=O)C(=O)C4(C(C2)=CC3(C(=C(O)C=C(O)C=3)C(O)=4)))) C(=O)(N)C1(=C([O-])CC2(O)(C(O)(C1=O)C(=O)C4(C(C2)=CC3(C(=C(O)C=C(O)C=3)C(O)=4)))) MANDELATE-DEHYDROGENASE-RXN CPD-122 PHENYLGLYOXYLATE C(=O)(C(C1(C=CC=CC=1))O)[O-] C(=O)(C(C1(C=CC=CC=1))=O)[O-] RXN-15794 CPD-17017 CPD-17018 C(OP([O-])([O-])=O)C(O)C(O)C1(C(O)C(O)C(O)C(OP([O-])(=O)[O-])O1) C(O)C(O)C(O)C1(C(O)C(O)C(O)C(OP([O-])(=O)[O-])O1) HEXANOL-RXN HEXANOL-CMPD HEXANAL CCCCCCO CCCCC[CH]=O RXN0-5228 CPD0-2190 CPD0-1445 CC([N+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] CC([N+])C(=O)NC(C([O-])=O)CCC(=O)[O-] RXN-13957 CPD-6881 CPD-14997 C2(C=CC(C(C1(=C(C=C(C=C1O)O)O))=O)=CC=2) CC2(OC3(=C(C=C4(OC1(C(=C(O)C=C([O-])C=1)C(C(=C(CC2)3)4)=O)))O))C RXN-17213 CPD-18623 CPD-18624 C(CCCCCCCC1(=CC=C(O)C=C1))CCCCCCCCC(=O)[O-] C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(=O)CCCCCCCCCCCCCCCCC4(=CC=C(O)C=C4))([O-])=O ADENYLYLSULFATE-REDUCTASE-RXN SO3 APS [O-]S([O-])=O C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OS(=O)([O-])=O)([O-])=O RXN-9939 SPERMINE N1-ACETYLSPERMINE C(CCC[N+]CCC[N+])[N+]CCC[N+] CC(=O)NCCC[N+]CCCC[N+]CCC[N+] RXNQT-4363 CPDQT-429 CPDQT-434 C(C1(=CNC2(=C1C=CC=C2)))N=C=S C(NC(=S)SCC(NC(=O)C([N+])CCC(=O)[O-])C(=O)NCC(=O)[O-])C1(=CNC2(=C1C=CC=C2)) RXN-13084 CPD-14093 CPD-3321 CC(C([N+])C(NCCCCC([N+])C([O-])=O)=O)CC[N+] CC1([CH](C(=O)NCCCCC([N+])C([O-])=O)N=CC1) RXN-10996 CPD-11953 CPD-11955 C([N+])CCCCNO C([N+])CCCCN(O)C(CCC([O-])=O)=O RXN-14398 CPD-15250 BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP([O-])([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP([O-])([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2-ISOPROPYLMALATESYN-RXN 2-KETO-ISOVALERATE 3-CARBOXY-3-HYDROXY-ISOCAPROATE CC(C(C([O-])=O)=O)C CC(C(O)(CC(=O)[O-])C([O-])=O)C RXN-12870 CPD-334 CPD-13913 C(C(C(C(C(C([O-])=O)=O)=O)O)O)O C(O)C1(OC(=O)C(O)(C(=O)[O-])C(O)1) RXN-11306 CPD-12266 CPD-9382 C(O)C([N+])COP(=O)([O-])[O-] C(O)C([N+])CO RXN-12049 CPD-11405 CPD-11406 C([N+])CC1(=CC=C(C(I)=C1)OC2(C=CC(O)=CC=2)) C([N+])CC1(=CC=C(C=C1)OC2(C=CC(O)=CC=2)) RXN-13914 CPD-8605 CPD-14935 COC3(C=C(C2(OC1(C=C(C=C(C=1C(C=2[O-])=O)O)O)))C=C(C=3O)O) COC1(=CC(=CC(O)=C(OC)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) PHOSPHORIBULOKINASE-RXN RIBULOSE-5P D-RIBULOSE-15-P2 C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O C(OP([O-])([O-])=O)C(O)C(O)C(=O)COP(=O)([O-])[O-] RXN-15423 CPD-247 HYDROXYMUCONATE-SALD C([CH]=O)=CC(C(=O)[O-])=C(O)C(=O)[O-] [CH](=O)C=CC=C(O)C(=O)[O-] RXN-13530 CPD-14523 CPD-14524 CC(CCC1(OC(O)C(O)C(O)1))C2(CCC3(C)(C2CCC4(C)(C3CCC5(C(C)4CCC6(C(C)5CCCC(C)(C)6))))) CC(CCC(O)C(O)C(C=O)O)C1(CCC2(C)(C1CCC3(C)(C2CCC4(C(C)3CCC5(C(C)4CCCC(C)(C)5))))) RXN-3102 CPD-8633 CPD-8634 C3(OC1(=CC(O)=C(C(O)=C1)C(=O)C=CC2(C=C(O)C(O)=CC=2)))(OC(CO)C(O)C(O)C(O)3) C4(OC3(C=C2(OC(=CC1(C=CC(O)=C(O)C=1))C(=O)C2=C(C=3)O)))(OC(CO)C(O)C(O)C(O)4) RXN-10482 CPD-11293 CPD-8849 CC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])(=O)[O-] CC(C)=CCCC1(C)(C2(CC1C(C)=CC2)) RXN-15763 CPD-16984 CPD-16985 CC2(N1(C(=O)C5(C(N=C1C(NC(=O)2)CC3(C4(C(NC=3)=CC=CC=4)))=CC=CC=5))) C=CC(C)(C)C35(C6(C(NC(N2(C(=O)C(N1(C(=O)C4(C(N=C1C2C3)=CC=CC=4)))C))5)=CC=CC=6)) RXN-12864 SELENITE CPD-13908 [O-][Se](=O)[O-] C(CCC(C([O-])=O)[N+])(=O)NC(CS[Se]SCC(C(=O)NCC(=O)[O-])NC(CCC(C([O-])=O)[N+])=O)C(=O)NCC(=O)[O-] RXN1F-160 CPD1F-136 CPD1F-138 C=C1(C4(CC[CH]3(C(C1)(C(O)C[CH]2(C(C([O-])=O)(C)CCCC(C)23))C4))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C=O))) RXN-15805 SIROHEME CPD-17068 CC4(CC(=O)[O-])(C(CCC(=O)[O-])C6(=CC8(=C(CC([O-])=O)C(CCC(=O)[O-])=C7(N([Fe--]25([N+]1(C(C(CCC([O-])=O)=C(CC(=O)[O-])C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC4=[N+]56))=C7)))8)))) CC4(C(CCC(=O)[O-])=C8(N5([Fe--]26([N+]1(C(C(CCC([O-])=O)=C(C)C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC7(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=CC=45)[N+]6=7)))=C8))))) RXN-9891 CPD-10637 CPD-10634 C(=O)([O-])C(Cl)=CC(=O)C(Cl)C(=O)[O-] C(=O)([O-])C=CC(=O)C(Cl)C(=O)[O-] RXN-9844 CPD-10587 CPD-1834 CC([CH]=O)CCCC(C)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) CC(CCCC(C)C([O-])=O)[CH]1(CC[CH]2(C(C)1CC[CH]3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4)))) RXN-10934 CPD-11917 CPD-11918 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OC1(C(O)C(OP([O-])(=O)[O-])C(O)C(O)C(O)1))([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOCC(COP(OC1(C(O)C(O)C(O)C(O)C(O)1))([O-])=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C RXN-15458 CPD-9413 CPD-16700 CC1(=CCCC(C)=CCC(C(C(=O)[O-])=C)CC1) CC1(=CCCC(C)=CC(O)C(C(C(=O)[O-])=C)CC1) RXN-8900 CPD-9273 CPD-9275 C=CCSO C=CCSS(CC=C)=O RXN-8205 CPD-7866 CPD-7714 C(OC(=O)C=CC1(C=CC(O)=CC=1))C5(C(O)C(O)C(O)C(OC3(C(C2(C=CC(O)=C(O)C=2))=[O+]C4(=C(C=3)C([O-])=CC([O-])=C4)))O5) C(C6(OC(OC1(=CC(=CC2([O+]=C(C(=CC1=2)OC3(OC(C(C(C3O)O)O)COC(C=CC4(C=CC(=CC=4)O))=O))C5(=CC(=C(C=C5)O)O)))[O-]))C(C(C6O)O)O))O RXN-11060 N-ACETYL-SEROTONIN CPD-12016 CC(=O)NCCC2(=CNC1(=C(C=C(O)C=C1)2)) CC(=O)NCCC2(=CNC3(=CC=C(OC1(OC(C([O-])=O)C(O)C(O)C(O)1))C=C23)) RXN-8955 CPD-9391 CPD-9392 CC4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(O)CC(O)4) CC4(C(CC(C(OP(OP(OCC3(C(C(C(N2(C1(=C(C(NC(=N1)N)=O)N=C2)))O3)O)O))([O-])=O)([O-])=O)O4)O)=O) RXN8J2-2 CPD8J2-1 CPD8J2-2 CC(NC1(C(OC(CC([O-])=O)C(=O)[O-])OC(C(C1O)O)CO))=O C(C1(C(C(C(C(OC(CC([O-])=O)C(=O)[O-])O1)[N+])O)O))O 4.1.1.81-RXN L-THREONINE-O-3-PHOSPHATE R-1-AMINOPROPAN-2-YL-PHOSPHATE CC(OP([O-])([O-])=O)C([N+])C([O-])=O CC(C[N+])OP(=O)([O-])[O-] RXN-13876 CPD-14854 CPD-14859 COC1(=C(O)C(=CC=C(OC)1)C2(OC3(C(C(=O)C=2OC)=C(O)C=C(OC)C=3))) COC2(=C(OC1(C(C(C(O)C(O1)CO)O)O))C(=CC=C(OC)2)C3(OC4(C(C(=O)C=3OC)=C(O)C=C(OC)C=4))) RXN-13630 CPD-14630 CPD-14631 CCC3(OC(=O)C=C[CH]2(C=C[CH]4(CC(OC1(C(O)C(O)C(O)C(C)O1))C[CH]([CH]2C=CC(=O)C(C)C(CCC3)O)4))) CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(O)C(O)C(O)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) RXN-9870 CPD-9152 CPD-279 C1(C=C(C(=CC=1Cl)O)O) C([O-])(=O)C=CC(=CC([O-])=O)Cl RXN0-5461 DIHYDROXYPENTANEDIONE CPD-10551 CC(C(C(CO)O)=O)=O CC(C(C(COP([O-])(=O)[O-])O)=O)=O RXN0-1001 MI-HEXAKISPHOSPHATE CPD-534 C1(OP([O-])([O-])=O)(C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)1) C1(O)(C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])1) RXN-14418 CPD-15265 CPD-15263 C1(=CC=C2(C(=C1)C(=CN2)C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O))) CC(C)=CCC2(=C(C1(=CC=CC=C1N2))C[CH]3(C(N4(CCC[CH](C(N3)=O)4))=O)) R465-RXN CPD-805 CPD-806 CCNC1(N=C(N=C(N=1)N)Cl) CCNC1(N=C(N=C(N)N=1)O) DIMETHUROPORDEHYDROG-RXN DIHYDROSIROHYDROCHLORIN SIROHYDROCHLORIN CC5(CC(=O)[O-])(C(C4(=CC1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(=N3)C=C([N+]4)5)))))CCC(=O)[O-]) CC2(CC(=O)[O-])(C1(=CC5(=NC(=CC4(NC(C=C3(N=C(C=C(N1)C(CCC(=O)[O-])2)C(CC(=O)[O-])=C(CCC(=O)[O-])3))=C(CCC(=O)[O-])C(CC(=O)[O-])=4))C(C)(CC(=O)[O-])C(CCC(=O)[O-])5))) RXN-9142 CPD-9664 CPD-9665 C(O)C1(O)(C(O)C(O)C(O)C(=O)C1) C(O)C1(C(O)C(O)C(O)C(=O)C=1) RXN-9193 GERANIAL CPD-9762 CC(C)=CCCC(=C[CH]=O)C CC(C)=CCCC(C)=CC=O RXN-16927 CPD-18242 CPD-18246 CC3(OC2(C(=C(O)C1(=C(O)C=C(OC)C=C1C=2))C(=O)C=3)) CC6(OC5(C(=C(O)C4(C(O)=C(C3(=C(O)C2(C(O)=C1(C(OC(=CC(=O)1)C)=CC=2C=C(OC)3))))C(OC)=CC=4C=5))C(=O)C=6)) RXN-13765 CPD-11685 CPD-14753 C(O)C4(OC(OC1(=CC=C(C=C(O)1)C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))))C(O)C(O)C(O)4) C(O)C5(OC(OC4(C=CC(C3(OC1(=C(C(O)=CC(O)=C1)C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)))=CC(O)=4))C(O)C(O)C(O)5) RXN-8138 CPD-7137 CPD-7140 C(O)C5(C(C(C(C(OC3(=CC([O-])=CC2([O+]=C(C1(=CC=C(O)C=C1))C(=CC=23)OC4(C(O)C(O)C(O)C(CO)O4))))O5)O)O)O) C(O)C6(C(C(C(C(OC3(=CC([O-])=CC2([O+]=C(C1(=CC=C(O)C=C1))C(=CC=23)OC5(C(O)C(O)C(O)C(COC(=O)C=CC4(=CC=C(O)C(O)=C4))O5))))O6)O)O)O) RXN-4221 CPD-4127 CPD-4142 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(=C(C)C)CCC(C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-12714 ANDROST4ENE CPD-13704 CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) CC34(C=CC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) RXN-16204 CPD-108 4-HYDROXY-BENZYL-ALCOHOL CC1(C=CC(=CC=1)O) C(C1(C=CC(O)=CC=1))O RXN-5164 CPD-4943 CPD-4942 CC(C1(CCC(CC1=O)C))C CC(=C1(CCC(CC1=O)C))C RXN-15536 33457-PENTAHYDROXY-8-METHOXYFLAVON CPD-16777 COC3(C(=CC(=C2(C(C(=C(C1(=CC=C(C(=C1)O)O))OC2=3)[O-])=O))O)O) COC1(=CC(=CC=C1O)C3(=C(C(C2(=C(C=C(C(=C2O3)OC)O)O))=O)[O-])) RXN-9088 2-OXINDOLE-3-ACETIC-ACID CPD-9592 C(CC2(C(=O)NC1(=CC=CC=C12)))([O-])=O C(O)C1(OC(C(O)C(O)C(O)1)OC(=O)CC2(C(=O)NC3(C2=CC=CC=3))) RXN-16909 HCO3 CPD-18238 C([O-])(=O)O C(=O)([O-])OP([O-])(=O)O RXN-11911 CPD-12568 CPD-8844 C=CC(CCC=C(CCC=C(C)C)C)(C)O C=CC=C(CCC=C(C)C)C RXN-15008 CROTONATE ACET CC=CC(=O)[O-] CC([O-])=O RXN-11760 CPD-12725 CPD-12724 C(=O)([O-])C1(OC(C(O)C(O)C(O)1)OC4(C(O)=C(O)C3(C(=O)C=C(C2(C=CC=CC=2))OC=3C=4))) C1(C=CC(=CC=1)C2(=CC(=O)C3(=C(O2)C=C(O)C(O)=C(O)3))) RXN-11660 BENZOATE CPD-12630 C(C1(C=CC=CC=1))([O-])=O C(O)C2(OC(OC(C1(C=CC=CC=1))=O)C(O)C(O)C(O)2) RXN-14798 CPD-15686 CPD-15687 CCCCCCC=CC=CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCCC=CC=CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] RXN-9749 CPD-10457 CPD-10458 CC1(C([N+](=O)[O-])=CC(NO)=CC([N+]([O-])=O)=1) CC2(C([N+](=O)[O-])=CC(NO)=C(C1(OC(CO)C(O)C(O)C(O)1))C([N+]([O-])=O)=2) RXN-9714 ISOVITEXIN CPD-10349 C1(C=C(O)C=CC=1C2(=CC(=O)C3(=C(O)C(=C([O-])C=C(O2)3)C4(OC(CO)C(O)C(O)C(O)4)))) C(O)C1(OC(C(O)C(O)C(O)1)C4(=C(OC2(OCC(O)C(O)C(O)2))C=C3(OC(=CC(C3=C(O)4)=O)C5(C=CC(O)=CC=5)))) RXN-8580 3-METHYLBENZYL-ALCOHOL CPD-8774 CC1(C=C(C=CC=1)CO) CC1(C=CC=C(C=O)C=1) RXN-11795 CPD-11751 CPD-12774 C2(NC1(C(Cl)=CC=CC=1C(CC([N+])C(=O)[O-])=2)) C1(NC=CC=1C2(C(N)=C(Cl)C=CC=2)) RXN-8309 CPD-8078 CPD-2190 CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCCCCC)=O)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC1(OC(C(C(C1O)O)O)CO))OC(CCCCCC=CCC=CCC=CCC)=O)=O RXN-14472 L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE L-ERYTHRO-4-HYDROXY-GLUTAMATE C(=O)C(CC(C([O-])=O)[N+])O C([O-])(C(CC(O)C([O-])=O)[N+])=O RXN-16267 L-PIPECOLATE CPD-7682 C1(CCCC(C([O-])=O)[N+]1) C(C1(CCCC=N1))([O-])=O R63-RXN CPD-60 N-FORMIMINO-GLYCINE C1(NC(CN=1)=O) C(NCC([O-])=O)=[N+] RXN-14818 CPD-15720 CPD-15721 CCC1(O)(CC(O)C2(=C(C(C(OC)=O)1)C=C3(C(=C(O)2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) CCC1(O)(CC(=O)C2(=C(C(C(OC)=O)1)C=C3(C(=C(O)2)C(=O)C4(=C(C(=O)3)C=CC=C(O)4)))) RXN-13135 CPD-14967 CPD-14966 [CH](=O)C(C(=O)[O-])=CC=C(N)C(=O)[O-] [CH](=O)C(C(=O)[O-])=CC=C(O)C([O-])=O RXN0-6487 CPD-347 HYDROXYPROPANAL C(CCO)O C(C=O)CO RXN-12239 CPD-13166 CPD-13167 CC(O)C(NC(=O)C)[CH]1(OC(C(=O)[O-])(O)CC(O)C(NC(C)=O)1) CC(O)C(NC(=O)C)[CH]3(C(NC(=O)C)C(CC(C([O-])=O)(OP(OCC1(C(C(C(O1)N2(C=CC(=NC2=O)N))O)O))([O-])=O)O3)O) RXN-16681 CPD-17981 CPD-17972 CCCCCCCCC([N+])C([O-])=O CCC(O)CCCCCC([N+])C([O-])=O RXN-7780 CPD-3141 CPD-6722 C3(C(C1(C(=O)C2(=C(OC=1)C=C(C=C2O)[O-])))=CC=C(O)C=3) CC(C)=CCC1(C=C(C=CC(O)=1)C2(C(C3(=C(OC=2)C=C(C=C3O)[O-]))=O)) RXN-9011 CPD-9465 CPD0-1113 CC(O)CP(O)(=O)[O-] C[CH]1(O[CH](P(O)([O-])=O)1) RXN-10892 CPD-721 CPD-183 COC1(=C(C(=CC(=C1)C([O-])=O)O)O) C([O-])(=O)C1(C=C(C(=C(C=1)O)O)O) RXN0-5061 CPD0-929 CPD0-930 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC5(C([O-])=O)(OC(C(O)CO)C(OC3(OC(C(CO)O)C(C(O)C3O)O))C(OC4(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C4))C5))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC6(C([O-])=O)(OC(C(O)CO)C(OC4(OC(C(CO)O)C(C(OC3(OC(C(CO)O)C(C(O)C3O)O))C4O)O))C(OC5(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C5))C6))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC RXN-16554 CPD-17809 CPD-17810 CCCCC=CCCCCCCCCO CCCCC=CCCCCCCCCOC(=O)C URUR-RXN CPD0-2298 CPD-1091 C(NC(N)=O)([N+])C(=O)[O-] C(O)(C([O-])=O)NC(N)=O RXN-15887 CPD-17123 CPD-17122 CCC(C=C(C=CC(=O)C1(C(=O)NC=C(C([O-])=1)C2(C=CC(O)=CC=2)))C)C CCC(C=C(C=CC(=O)C1(C(=O)N([O-])C=C(C([O-])=1)C2(C=CC(O)=CC=2)))C)C RXN-8081 CPD-7607 OX-COENZYME-F420 CC(C(=O)NC(C([O-])=O)CCC(=O)[O-])OP([O-])(=O)OCC(O)C(O)C(O)CN3(C1(C(C(=O)[N-]C(=O)N=1)=CC2(=CC=C(O)C=C23))) CC(C(=O)NC(C([O-])=O)CCC(=O)NC(C([O-])=O)CCC(=O)[O-])OP([O-])(=O)OCC(O)C(O)C(O)CN3(C1(C(C(=O)[N-]C(=O)N=1)=CC2(=CC=C(O)C=C23))) RXN-8726 CPD-8954 CPD-8957 C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C6(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C4(C=C(OC(C3(C=C(O)C(O)=C(O)C=3))=O)C(O)=C(O)C=4))C(OC(=O)C5(=CC(O)=C(O)C(O)=C5))6)OC(C7(C=C(O)C(O)=C(O)C=7))=O) C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C7(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C5(C=C(OC(C4(=CC(O)=C(O)C(OC(C3(C=C(O)C(O)=C(O)C=3))=O)=C4))=O)C(O)=C(O)C=5))C(OC(=O)C6(=CC(O)=C(O)C(O)=C6))7)OC(C8(C=C(O)C(O)=C(O)C=8))=O) RXN-16589 CPD-17886 CPD-17887 CC(=O)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)NC23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) CC(=O)C5(N(C1(CC3(OC(=O)1)(C4(=C(N2(C(=O)C(C)(C)N(O)C23))C=CC=C4))))C(=O)C6(C=CC=CC(N=5)=6)) RXN66-344 ANDROST4ENE CPD66-26 CC34(CCC(=O)C=C(CC[CH]1([CH](CCC2(C)(C(CC[CH]12)=O))3))4) CC34(CC[CH]2([CH](CCC1(=CC(=O)CCC(CO)12))[CH](CCC(=O)3)4)) PHOSPHO-DETHIO-RXN DIETHYLTHIOPHOSPHATE DIETHYLPHOSPHATE CCOP(=S)([O-])OCC CCOP(=O)([O-])OCC RXN-14676 CPD-15500 CPD-15499 CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(=O)C[CH](C(=O)C=C23)4)))) CC(C)CCCC(C)[CH]1(CCC3(O)(C(C)1CC[CH]2(C4(C)(CCC(O)C[CH](C(=O)C=C23)4)))) RXN-776 CPD-720 CPD-717 CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CC(C)C(C)C(O)C(O)C(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) RXN-4313 CPD-4205 CPD-4209 CC(=CCNC3(=NC=NC2(N(C1(C(C(C(O1)COP([O-])([O-])=O)O)O))C=NC=23)))C CC(C)=CCNC1(=NC=NC2(NC=NC1=2)) RXN-17612 CPD-19011 CPD-19043 CC(C)(C)OC CC(C)(C)OCO RXN-8060 CPD-7564 CPD-7590 CC5(C7(=CC3(=[N+]2([Ni--]46(N1(C(=C(C(=C1C=C2C(C3CCC([O-])=O)(CC(=O)N)C)CC(=O)[O-])CCC(=O)[O-])C=C8([N+]4=C(C=C(C(CCC(=O)[O-])5)N67)C(C(CCC(=O)[O-])8)CC([O-])=O)))))))CC(=O)N CC5(C7(=CC3(=[N+]2([Ni--]46([N+]1(=C(C(C(C1C=C2C(C3CCC([O-])=O)(CC(=O)N)C)CC(=O)[O-])CCC(=O)[O-])C=C8(N4C(=CC(C(CCC(=O)[O-])5)=[N+]67)C(C(CCC(=O)[O-])8)CC([O-])=O)))))))CC(=O)N RXN-11347 CPD-12258 CPD-12303 CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)[O-])=O)NC(=O)C(C)OC1(C(O)C(CO)OC(C(NC(=O)C)1)OP(OP(OCC2(OC(C(O)C(O)2)N3(C=CC(=O)NC(=O)3)))([O-])=O)([O-])=O) CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC1(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC[N+])C(NC(C)C(=O)[O-])=O)C(O)C(CO)O1))([O-])=O)C)C)C)C)C)C)C RXN-10615 LIOTHYRONINE CPD-11408 C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C2(C=C(OS(=O)(=O)[O-])C(=CC(OC1(C(=CC(=CC(I)=1)CC(C(=O)[O-])[N+])I))=2)I) RXN-8404 CPD-8215 CPD-8216 CC1(C=C3(C(=C(C=1)O)C(C2(C(=CC(=CC=2O)[O-])C3=O))=O)) CC2(C=C(O)C1(C(=O)C3(C(O)=CC=CC(C(=O)C=1C=2)=3))) RXN-15604 CPD-12804 CPD-12803 C=CC(C)(C)OCC1(C(C(C(O)C(O1)OC2(C(C(C)[CH]4(C(=CC3(C2=C(C(C)C)CC(O)3)C)C(COC)CC4))O))O)O) C=CC(C)(C)OCC1(C(C(C(O)C(O1)OC2(C(C(C)[CH]4(C(=CC3(C2=C(C(COC(=O)C)C)CC(O)3)C)C(COC)CC4))O))OC(=O)C)O) RXN-8451 MYRICETIN CPD-8605 C1(C(O)=C(O)C(O)=CC=1C2(OC3(C=C(O)C=C(O)C(C(=O)C([O-])=2)=3))) COC3(C=C(C2(OC1(C=C(C=C(C=1C(C=2[O-])=O)O)O)))C=C(C=3O)O) RXN-15374 CPD-16603 CPD-16604 C(O)C7(C(O)C(O)C(O)C(OC6(C=CC(C(OCC5(C(O)C(O)C(O)C(OC4(=CC([O-])=C3(C=C(OC1(C(O)C(O)C(O)C(CO)O1))C(C2(C=CC(O)=C(O)C=2))=[O+]C3=C4)))O5))=O)=CC=6))O7) C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(C=CC(O)=C(O)C=2))=[O+]C8(C(C=3)=C([O-])C=C(OC7(OC(COC(=O)C6(C=CC(OC5(OC(COC(=O)C4(C=CC(O)=CC=4))C(O)C(O)C(O)5))=CC=6))C(O)C(O)C(O)7))C=8))) RXN-3768 CPD-14741 CPD-3630 C2(OC1(=CC(=C(O)C=C1O2)[CH]3([CH](C4(C=CC(=CC(OC3)=4)O))O))) C3(OC4(=CC(O)=CC=C(C(=O)C(C2(C=C1(OCOC1=CC(O)=2)))3)4)) RXN-11338 CPD-12302 CPD-12295 CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(CC([N+])C([O-])=O)=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP([O-])(=O)OC2(C(NC(=O)C)C(OC(C)C(=O)NC(C)C(=O)NC(C(=O)N)CCC(=O)NC(CCCCNC(CC([N+])C(N)=O)=O)C(NC(C)C(=O)NC(C)C([O-])=O)=O)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)O2))([O-])=O)C)C)C)C)C)C)C RXN-3591 CPD-3424 DAIDZEIN C(C1(OC(C(O)C(O)C1O)OC2(C=CC3(=C(C=2)OC=C(C3=O)C4(C=CC(=CC=4)O)))))O C1(C(=CC=C(C=1)O)C3(=COC2(C=C(C=CC=2C(=O)3)O))) RXN-17098 CPD-18483 CPD-18718 C(=O)([O-])C(=O)CC(O)C(O)CS(=O)(=O)[O-] [CH](=O)C(O)CS(=O)(=O)[O-] RXN-9989 N-ACETYL-NEURAMINATE-9P CPD0-1123 CC(=O)NC1(C(CC(C([O-])=O)(O)O[CH]1C(O)C(O)COP([O-])([O-])=O)O) CC(=O)NC1(C(CC(C([O-])=O)(O)O[CH]1C(O)C(O)CO)O) RXN-16494 CPD-17726 CPD-17727 C([O-])(=O)CC(C([O-])=O)(CC1(=CC=C(C=C1)O))O C([O-])(=O)C(C(O)C([O-])=O)CC1(=CC=C(C=C1)O) RXN-13452 CPD-14427 CPD-14434 C2(C=CC1(=CC=C(C(=C1O2)O)O))(=O) C2(OC3(=C(C=C(OC1(C(C(C(O)C(O1)CO)O)O))2)C=CC=C(O)3))(=O) RXN-17375 CPD-18785 CPD-18772 C(O)C1(O)(CC(=O)C(O)=C(O)C(O)1) COC1(C(=O)CC(CO)(O)C(O)C(O)=1) RXN-3201 2-OXINDOLE-3-ACETYL-ASP 3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP C(NC(C(=O)[O-])CC([O-])=O)(=O)CC1(C(NC2(=CC=CC=C12))=O) C(CC1(O)(C(=O)NC2(=C1C=CC=C2)))(=O)NC(CC(=O)[O-])C([O-])=O RXN-17163 CPD-18554 CPD-18555 C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(CO)=CC3))) C=C(C)C1(CCC2(C)([CH]1CCC3(C)([CH]2CCC(C)=CCCC(C=O)=CC3))) RXN-10080 4-METHYLCATECHOL CPD-10656 CC1(C=CC(O)=C(C=1)O) CC(C=CC([O-])=O)=CC([O-])=O RXN-7807 CPD-7105 CPD-7106 CC(=CCC1(=C(C(=C(C(=C1[O-])CC=C(C)C)O)C(CC(C)C)=O)O))C CC(=CCC1(C(=C(C(C(C=1[O-])(O)CC=C(C)C)=O)C(CC(C)C)=O)O))C PHOSPHOENOLPYRUVATE-MUTASE-RXN PHOSPHO-ENOL-PYRUVATE CPD-235 C=C(OP([O-])([O-])=O)C([O-])=O C(C(=O)C([O-])=O)P([O-])(O)=O RXN-13030 CPD-14054 6-PYRUVOYL-5678-TETRAHYDROPTERIN CC(O)C(O)[CH]1(CNC2(N=C(N)NC(C(N1)=2)=O)) CC(=O)C(=O)[CH]1(CNC2(N=C(N)NC(=O)C(N1)=2)) RXN-12039 CPD-13013 CPD-13015 C(OP([O-])(=O)[O-])C(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))C(=O)[O-] C(O)C(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))C(=O)[O-] 2.1.1.155-RXN CPD1F-90 CPD-7252 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) COC1(=CC=C(C=C1)C3(=C([O-])C(=O)C2(=C(O)C=C(O)C=C2O3))) RXN-8163 CPD-219 2-KETO-6-AMINO-CAPROATE C([N+])CCCC([N+])C([O-])=O C(CC(=O)C(=O)[O-])CC[N+] RXN-15793 CPD-17016 CPD-17017 C(OP([O-])([O-])=O)C(O)C(O)C1(C(O)C(O)C(O)C(O)O1) C(OP([O-])([O-])=O)C(O)C(O)C1(C(O)C(O)C(O)C(OP([O-])(=O)[O-])O1) RXN-16779 CPD-18091 CPD-18093 C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC=C(O)C=5) C6(C(C5([O+]=C2(C(C(OC1(C(C(C(O)C(O1)CO)O)O))=CC([O-])=C2)=CC(OC4(OC(C(O)C(O)C(OC3(OCC(O)C(O)C(O)3))4)CO))=5)))=CC=C(O)C=6) RXN-13848 CPD-14856 CPD-14861 COC3(C(O)=C2(C(=O)C(=C(C1(C=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) COC3(C(O)=C2(C(=O)C(=C(C1(C(O)=C(O)C(OC)=CC=1))OC2=CC(OC)=3)OC)) RXN-12762 CPD-13770 CPD-12005 C[Se+](C)CCC(=O)[O-] C[Se]C 3.5.4.30-RXN DCTP DUMP C(C2(C(CC(N1(C(N=C(C=C1)N)=O))O2)O))OP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O C(OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) RXN-14420 CPD-15268 CPD-15260 CC(C)=CC1(N4(C(O)(C(O)C3(=C1NC2(C=C(C=CC=23)OC)))C(N5([CH](C4=O)CCC5))=O)) CC(C)=CCN5(C1(C=C(C=CC=1C2(=C(C(C=C(C)C)N3(C([CH]4(CCCN(C(=O)C(C2O)3O)4))=O))5))OC)) 1.8.1.15-RXN CPD1G-2 MYCOTHIONE CC(=O)NC(CS)C(=O)NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(C(C2O)O)CO) CC(=O)NC(C(NC2(C(OC1(C(O)C(O)C(O)C(O)C(O)1))OC(CO)C(O)C(O)2))=O)CSSCC(NC(=O)C)C(NC4(C(O)C(O)C(CO)OC(OC3(C(O)C(O)C(O)C(O)C(O)3))4))=O RXN-12312 25-DICHLOROHYDROQUINONE CPD-13246 C1(=C(C(O)=CC(Cl)=C1O)Cl) C1(=C(C(=O)C=C(Cl)C1=O)Cl) RXN-8155 CPD-693 CPD-7727 CC(=CC([O-])=O)C=CC1(C(C)(C)CC(=O)C=C(C)1)O CC(C=CC1(C(CC(C=C1C)=O)(C)C)O)=CC(=O)OC2(C(O)C(O)C(O)C(CO)O2) RXN-15491 CPD-8959 CPD-16746 COC1(C=C(C=C(OC)C(OC)=1)C4([CH]5([CH](C(O)C3(=C(C=C2(OCOC2=C3))4))COC(=O)5))) COC1(=C(C(=CC(=C1)C2(C5(=CC6(=C(C=C(C(C3(C2C(OC3)=O))OC4(C(C(C(O)C(O4)CO)O)O))5)OCO6))))OC)OC) RXN0-704 3-KETO-L-GULONATE CPD-2343 C(O)C(O)C(O)C(=O)C(O)C(=O)[O-] C(OP([O-])([O-])=O)C(O)C(C(C(C([O-])=O)O)=O)O AMONITRO-RXN AMMONIA HYDROXYLAMINE [NH3] NO DUDPKIN-RXN DUDP DUTP C(OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N2(C=CC(=O)NC(=O)2)) RXN-8801 RIBOSE-15-BISPHOSPHATE D-RIBULOSE-15-P2 C(C1(OC(C(C1O)O)OP([O-])([O-])=O))OP([O-])([O-])=O C(OP([O-])([O-])=O)C(O)C(O)C(=O)COP(=O)([O-])[O-] RXN-12913 CPD-13946 CPD-13827 CC1(CC(C)C(O)C(C)C(O)C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)1) CC2(CC1(CO1)C(=O)C(C)C(O)C(C)C(C)OC(=O)C(C)C(O)C(C)C(O)2) RXN-12605 CPD-13627 CPD-13573 CC2(C)(CC(C1(CC=C(C=O)CC1))=CCC2) CC2(C)(CC(C1(CC=C(C([O-])=O)CC1))=CCC2) DEMETHYLMACROCIN-O-METHYLTRANSFERASE-RXN DEMETHYLMACROCIN MACROCIN CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC3(OC(C)C(OC2(OC(C(O)C(O)(C)C2)C))C([N+](C)C)C(O)3))COC4(OC(C(O)C(O)C(O)4)C)) CCC1(C(C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(O)CC(=O)O1)OC3(OC(C)C(OC2(OC(C(O)C(O)(C)C2)C))C([N+](C)C)C(O)3))COC4(OC(C(O)C(O)C(OC)4)C)) RXN-13646 CPD-14594 2-HYDROXY-2-METHYLPROPANENITRILE CC(OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))(C#N)C CC(O)(C)C#N SULFITE-REDUCT-RXN HS SO3 [SH2] [O-]S([O-])=O RXN-7619 CPD-6228 CPD1F-137 C=C1(C2(CC3(C1)(C([CH]4(C(C)(C(O)CCC(C)([CH](CC2)3)4)C(=O)[O-]))C([O-])=O))) C=C1(C3(CC4(C1)(C([CH]5(C2(C(=O)OC(CCC(O)2)([CH](CC3)4)5)(C)))C([O-])=O))) MERMBARK-RXN CPD-9 CPD-10 CC([CH]1(C(C)NC2(=C(N(C)1)C(NC(=N2)N)=O)))NC4(=CC=C(CC(C(C(COC3(C(C(C(COP([O-])(=O)OC(C(NC(CCC(=O)[O-])C([O-])=O)=O)CCC([O-])=O)O3)O)O))O)O)O)C=C4) CC3(NC1(N=C(N)NC(=O)C=1N2(CN(C(C)[CH]23)C5(=CC=C(CC(C(C(COC4(C(C(C(COP([O-])(=O)OC(C(NC(CCC(=O)[O-])C([O-])=O)=O)CCC([O-])=O)O4)O)O))O)O)O)C=C5)))) RXN-12053 CPD-13022 CPD-13020 C([N+])CC1(=CC=C(C(I)=C1)OC2(C=C(I)C(O)=C(I)C=2)) C([N+])CC1(C=CC(=CC=1)OC2(C=C(I)C(O)=C(I)C=2)) RXN-17318 CPD-16663 CPD-18704 C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)OS([O-])(=O)=O)))O CCCCCCCCCCCCCCCC(OC1(C(C(C(OC1OC2(C(C(C(C(O2)CO)O)O)OS([O-])(=O)=O))CO)O)O))=O DEHYDOGLUCONOKINASE-RXN CPD-377 CPD-339 C(C(C(C(C(CO)O)O)O)=O)([O-])=O C(OP([O-])(=O)[O-])C(C(C(C(C([O-])=O)=O)O)O)O RXN-13551 DESMETHYLSULOCHRIN SULOCHRIN CC2(=CC(=C(C(=O)C1(C(C([O-])=O)=CC(O)=CC(OC)=1))C(O)=C2)[O-]) CC2(=CC(=C(C(=O)C1(C(C(OC)=O)=CC(O)=CC(OC)=1))C(O)=C2)[O-]) R214-RXN CPD-285 CPD-291 C(CCCC(C(O)C(=O)[O-])C(=O)[O-])([O-])=O C(=O)([O-])CCCCC(=O)C([O-])=O RXN-16245 CPD-17492 2K-4CH3-PENTANOATE CC(C)CC(C([O-])=O)O CC(C)CC(C([O-])=O)=O 3.8.1.8-RXN ATRAZINE HYDROXYATRAZINE CCNC1(=NC(Cl)=NC(=N1)NC(C)C) CCNC1(=NC(NC(C)C)=NC(O)=N1) RXN-13935 CPD1F-90 CPD-14950 C3(C=C(O)C=CC(C1(=C([O-])C(=O)C2(C(O)=CC(O)=CC(O1)=2)))=3) COC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)) RXN-13517 CPD-14504 CPD-14506 C=C3(CC47(CC(OC2(OC(CO)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))2))3CCC(C6(C(CC4)C(C(OC5(OC(CO)C(O)C(O)C(O)5))=O)(C)CCC6)C)7)) C=C1(CC58(CC1C(OC4(OC(CO)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))4))CC(C7(C(CC5)C(C(OC6(OC(CO)C(O)C(O)C(O)6))=O)(C)CCC7)C)8)) RXN-8255 CPD-7996 L-HYOSCYAMINE C[N+]1(C2(CC(CC1CC2)OC(=O)C(O)CC3(C=CC=CC=3))) C[N+]1(C2(CC(CC1CC2)OC(=O)C(CO)C3(=CC=CC=C3))) RXN-9189 CPD-9735 CPD-9757 C=C1(CC(C(C([O-])=O)=O)1) C=C1(CC1C([N+])C(=O)[O-]) 4.2.3.19-RXN ENT-COPALYL-DIPHOSPHATE CPD1F-128 CC(=CCOP([O-])(=O)OP([O-])([O-])=O)CC[CH]1(C2(CCCC(C)(C)[CH](CCC(=C)1)2)C) C=C1(C4(CC3(C1)(CC[CH]2(C(C)(C)CCCC(C)2[CH]3CC4)))) RXN-15913 CPD-15531 BACIMETHRIN C1(=C(CO)C(N)=NC(=O)N1) C1(N=C(N=C(N)C=1CO)OC) RXN-8789 CPD-9089 CPD-9088 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-15251 CPD-15475 ANILINE C(CCC(C(=O)[O-])[N+])(NC1(=CC=CC=C1))=O C1(C=CC(N)=CC=1) RXN-11412 PHENYLACETALDOXIME CPD-12383 C1(C=CC(CC=NO)=CC=1) C1(C=CC(CC#N=O)=CC=1) RXN-2463 4-OH-4-ACETYL-2-OXOGLUTARATE CPD-12849 C(C(CC(O)(CC(=O)[O-])C(=O)[O-])=O)(=O)[O-] C(=C(O)C(=O)[O-])C(=CC(=O)[O-])C(=O)[O-] RXN-4661 CPD-4210 CPD-4483 CC(=CCNC1(C2(=C(N=CN=1)NC=N2)))CO CC(=CC=O)CO RXN-11081 CPD-14550 CPD-12041 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OC1(OC(CO)C(O)C(O)1) CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OC1(OC(CO)C(O)C(=O)1) RXN-9460 CPD-10114 CPD-10115 C=CC(=C)CCC1(C)([CH]2(C(C)(CCC(C)1)C(C)=CCC2)) CC3(C2(C)(C(=O)C(O)C(C)C(C)(CC(O)C1(C(=O)C=O)(CO1))C2CCC=3)) RXN-5502 CPD-5421 BIOCHANIN-A COC3(=CC=C(C1(C(O)OC2(C(C(=O)1)=C(O)C=C([O-])C=2)))C=C3) COC1(C=CC(=CC=1)C2(=COC3(C(C(=O)2)=C(C=C(C=3)[O-])O))) RXN-17593 CPD-19029 CPD-19031 C=CC(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)(CO)C C=CC(SCC(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O)([CH]=O)C RXN-8709 SEROTONIN CPD-8934 C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) C(C=CC1(=CC=C(C(=C1)O)O))(=O)NCCC3(C2(C=C(O)C=CC=2NC=3)) RXN-9503 CPD-4588 CPD-10179 COC2(C3(C(C1(C(OC)=CC4(O[CH]5(OCC[CH](C(C=1OC(C=CC=2)=3)=4)5))))=O)) COC1(C5(=C(C2([CH]3(CCO[CH](OC(C=1)=2)3)))OC(=O)C4(=C(CCOC(=O)4)5))) RXN-11641 CPD-12609 2-HYDROXY-23-DIHYDRODAIDZEIN C3(C(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=CC=C(C=3)O) C3(=CC(C1(C(C2(=CC=C(C=C(OC1)2)O))=O))=C(C=C3O)O) RXN-11614 CPD-12580 CPD-9986 C(OC(=O)CC(O)(C(=O)[O-])CC(=O)NCCC(C([O-])=O)[N+])CN1(C(C([O-])=O)(O)CCC(=O)1) C(OC(=O)CC(CC(NCCC(C([O-])=O)N1(C(=O)CCC(O)(C([O-])=O)1))=O)(O)C([O-])=O)CN2(C(C([O-])=O)(O)CCC(=O)2) RXN-17691 CPD-19106 CPD-12874 C(C1(=CC=CC2([CH]1NC3(C=CC=CC(N=2)=3))))(=O)[O-] C(=O)([O-])C3(C2(=C(NC1(C=CC=CC=1N2))C=CC=3)) RXN-9755 CPD-10470 SS-DIMETHYL-BETA-PROPIOTHETIN C[S+](C)CCC(C([O-])=O)O C[S+](C)CCC(=O)[O-] UROGENIIISYN-RXN HYDROXYMETHYLBILANE UROPORPHYRINOGEN-III C(O)C1(NC(=C(CCC(=O)[O-])C(CC(=O)[O-])=1)CC2(=C(CC(=O)[O-])C(CCC(=O)[O-])=C(N2)CC4(=C(CC([O-])=O)C(CCC(=O)[O-])=C(CC3(=C(CC([O-])=O)C(CCC(=O)[O-])=CN3))N4))) C(=O)([O-])CCC3(C(=C2(CC5(NC(CC4(NC(CC1(NC(=C(C=1CC(=O)[O-])CCC(=O)[O-])CC(N2)=3))=C(CC(=O)[O-])C=4CCC(=O)[O-]))=C(CC([O-])=O)C(CCC(=O)[O-])=5)))CC(=O)[O-]) RXN-17037 CPD-18410 CPD-18411 CC2(CCC1(CO)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(COC(=O)C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-16412 CPD-17651 CPD-7854 CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) CC(C=CC=C(C=CC1(C(CC=C(C=1C)O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(=CCC2(C)C)O)C) RXN66-314 4-METHYL-824-CHOLESTADIENOL CPD-4578 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C)C(=O)CCC(C)1C=2CCC(C)34)))) RXN-13897 CPD-696 CYCLOEUCALENOL CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)(C)C(O)CCC2(CC12CCC(C)34)5)))) CC(C)C(=C)CCC(C)[CH]3(CCC4(C)([CH]1(CC[CH]5(C(C)C(O)CCC2(CC12CCC(C)34)5)))) RXNQT-4171 CPDQT-38 CPDQT-29 CSCCCCCC(C(O)C(=O)[O-])C(=O)[O-] CSCCCCCCC(=O)C([O-])=O RXN-10078 CPD-10575 4-METHYLCATECHOL CC1(C=CC(=C(C=1)O)C([O-])=O) CC1(C=CC(O)=C(C=1)O) PREPHENATEDEHYDRAT-RXN PREPHENATE PHENYL-PYRUVATE C(=O)([O-])C(=O)CC1(C(=O)[O-])(C=CC(O)C=C1) C([O-])(=O)C(=O)CC1(=CC=CC=C1) RXN-6 2-HYDROXY-4-CARBOXYPYRIMIDINE 2-AMINO-4-CARBOXYPYRIMIDINE C1(N=C(N=C(C([O-])=O)C=1)O) C1(=CC(=NC(=N1)N)C(=O)[O-]) RXN-16780 CPD-16535 CPD-18094 C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC(O)=C(O)C=5) C6(C(C5([O+]=C2(C(C(OC1(C(C(C(O)C(O1)CO)O)O))=CC([O-])=C2)=CC(OC4(OC(C(O)C(O)C(OC3(OCC(O)C(O)C(O)3))4)CO))=5)))=CC(O)=C(O)C=6) RXN-12225 CPD-13150 CPD-13151 CC(C=CC=C(C=CC=C(C=O)C)C)=CC=CC=C(C=CC=C(C=CC=C(C=O)C)C)C CC(C=CC=C(C=CC=C(C([O-])=O)C)C)=CC=CC=C(C=CC=C(C=CC=C(C([O-])=O)C)C)C RXN-15542 CPD-16781 CPD-16782 CN5(C3(C2(=C(C=C1(OCOC1=C2))C=CC=3C4(=C(C(OC)=C(OC)C=C4)C5)))) C[N+]5(C3(C2(=C(C=C1(OCOC1=C2))C=CC=3C4(=C(C(OC)=C(OC)C=C4)C=5)))) RXN-4733 CPD-4441 CPD-4618 CC(CO)=CCNC2(C1(=C(NC=N1)N=CN=2)) CC(=CCNC1(C2(=C(N=CN=1)N=CN2C3(C(C(C(C(O3)CO)O)O)O))))CO RXN-8317 CPD-8086 CPD-8087 CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O RXN-5961 CPD1F-118 CPD-5661 CC(=CC=CC=C(C=CC=C(C=CC1(=C(CCCC1(C)C)C))C)C)C=CC=C(C=CC2(C(=CCCC2(C)C)C))C CC(=CC=CC=C(C=CC=C(C=CC1(=C(CC(CC1(C)C)O)C))C)C)C=CC=C(C=CC2(C(=CCCC2(C)C)C))C RXN-8182 CPD-280 GLUTARATE [CH](CCCC(=O)[O-])=O C(CC([O-])=O)CC(=O)[O-] RXN-14023 GLYCOLALDEHYDE GLYCOL C(O)[CH]=O C(CO)O RXN-14639 CPD-15476 CPD-15474 COC1(C=CC(=CC=1)C2(OC3(C(O)=C(OC)C(OC)=C(O)C(C(=O)C=2)=3))) COC1(C=CC(=CC=1)C2(OC3(C(OC)=C(OC)C(OC)=C(O)C(C(=O)C=2)=3))) 2.1.4.2-RXN CPD-180 CPD-7167 C1(C(C(C(C(C1O)O)OP([O-])([O-])=O)O)O)[N+] C1(NC(=[N+])N)(C(O)C(O)C(OP(=O)([O-])[O-])C(O)C(O)1) KETAMID-RXN 2-KETO-6-ACETAMIDOCAPROATE 5-ACETAMIDOVALERATE CC(NCCCCC(=O)C([O-])=O)=O CC(NCCCCC([O-])=O)=O RXN-9085 CPD-9587 CPD-9588 CC1(C(O)C(O)C(O)C(O1)OC5(C(C4(=C(O)C3(=C(OC(C2(=CC=C(O)C(O)=C2))=CC3=O)C=C([O-])4)))OC(CO)C(O)C(O)5)) CC2(C(C(C(OC1(C(C(C(C(C)O1)O)O)O))C(O2)C3(=C(C=C4(C(=C3O)C(=O)C=C(O4)C5(C=C(C(=CC=5)O)O)))[O-]))O)=O) RXN-15621 CPD-16849 CPD-16846 CC(C)=CCC1(C(=O)C(=C(O)C(=O)C=1C2(C3(C(NC=2)=CC=CC=3)))C4(C5(C(NC=4)=CC=CC=5))) C=CC(C)(C)C4(NC5(C(C(C1(C(=O)C(O)=C(C(=O)C(CC=C(C)C)=1)C2(C3(C(NC=2)=CC=CC=3))))=4)=CC=CC=5)) RXN-10741 CPD1F-129 CPD-13368 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1))=CC=CC=C(C)C=CC=O AMINEPHEN-RXN PHENYLETHYLAMINE PHENYLACETALDEHYDE C([N+])CC1(=CC=CC=C1) [CH](=O)CC1(=CC=CC=C1) RXN0-304 D-ALLULOSE-6-PHOSPHATE FRUCTOSE-6P C(OP(=O)([O-])[O-])C(O)C(O)C(O)C(=O)CO C(OP(=O)([O-])[O-])C1(OC(CO)(O)C(O)C(O)1) RXN-10132 QUERCETIN-337-TRISSULFATE CPD-10894 C1(C=C(O)C(=CC=1C2(OC3(C=C(C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3)OS(=O)(=O)[O-])))OS(=O)(=O)[O-]) C1(C=C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])=CC=1C2(OC3(C=C(C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3)OS(=O)(=O)[O-]))) RXNQT-4343 CPDQT-273 CPDQT-421 C=CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C=CC(O)CC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-10609 LIOTHYRONINE CPD-11402 C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C([O-])(=O)C1(OC(C(O)C(O)C(O)1)OC(=O)C(N)CC2(=CC(I)=C(C(I)=C2)OC3(=CC(I)=C(O)C=C3))) HOMOGENTISATE-12-DIOXYGENASE-RXN HOMOGENTISATE 4-MALEYL-ACETOACETATE C1(C(=CC(=C(C=1)O)CC([O-])=O)O) C([O-])(=O)C=CC(=O)CC(=O)CC([O-])=O RXN-13089 CPD-14100 CPD-14094 [CH](=O)CCC(=O)C1(C=CC=NC=1) C1(=C(C(CCC(=O)[O-])=O)C=CC=N1) RXN0-5226 CPD0-1081 CPD0-882 CC(C(=O)[O-])OC2(C(NC(=O)C)C1(OCC(O1)C2OC3(OC(CO)C(O)C(O)C(NC(C)=O)3))) CC(C([O-])=O)OC2(C(O)C1(COC(O1)C(NC(C)=O)2)) RXN-13951 CPD1F-453 CPD-14977 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) COC5(C=C(C=CC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(O)C(O)4))=O)C=CC(O)=5) RXN-17445 CPD-18845 CPD-18862 CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C=2)N34))C=C5N6C7=8)))=9))))) CCC5(=C7(C(=O)[C-]C8(C9(C(CCC(=O)[O-])C(C)C2(N([Mg]36(N1(=C(C(CC(C)C)=C(C)C1=CC4(=C(C(O)C)C(C)=C(C(C)=2)N34))C=C5N6C7=8)))=9))))) 4.1.1.80-RXN P-HYDROXY-PHENYLPYRUVATE HYDRPHENYLAC-CPD C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) [CH](=O)CC1(C=CC(O)=CC=1) RXN-17386 DEOXYCHOLATE CPD-18798 CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC(=O)[O-] CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC(=O)[O-] RXN-15348 HS CPD-11281 [SH2] C(SS)C(C(NCC([O-])=O)=O)NC(=O)CCC([N+])C([O-])=O RXNQT-4338 CPDQT-300 CPDQT-299 CSCCCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) CS(=O)CCCCCCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-7596 XANTHOSINE 7-METHYLXANTHOSINE C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(=O)NC=23))) CN2(C1(C(=O)NC(=O)[N-]C=1[N+](=C2)C3(C(O)C(C(CO)O3)O))) RXN-13082 CPD-14094 CPD-14096 C1(=C(C(CCC(=O)[O-])=O)C=CC=N1) C1(=C(C(CCC(=O)[O-])=O)C=CC(O)=N1) RXN-12872 CPD-13914 CPD-13910 C(O)C1(OC(=O)C(=O)OC(C(=O)[O-])1) C1(OC(=O)C(=O)OC(C(O)C(=O)[O-])1) RXN-8470 CPD-8660 CPD-8662 CC(C=CC=C([CH]=O)C)=CC=CC=C(C=CC=C([CH]=O)C)C CC(=CC=CC=C(C)C=CC=C(C)C(=O)[O-])C=CC=C(C)C(=O)[O-] RXN-13916 CPD-14936 CPD-14937 COC1(C=C(C=C(OC)C(OC)=1)C2(OC3(C=C(O)C=C(O)C(C(=O)C(O)=2)=3))) COC1(C=C(O)C2(C(=O)C(O)=C(OC(C=1)=2)C3(=CC(OC)=C(OC)C(OC)=C3))) RXN-15326 CPD1F-766 CPD-16535 C(O)C1(C(O)C(O)C(O)C(O1)OC3(C(C2(=CC=C(O)C(O)=C2))=[O+]C4(C(C=3)=C([O-])C=C([O-])C=4))) C5(C(C4([O+]=C1(C(C([O-])=CC([O-])=C1)=CC(OC3(OC(C(O)C(O)C(OC2(OCC(O)C(O)C(O)2))3)CO))=4)))=CC(O)=C(O)C=5) RXN-12862 L-DEHYDRO-ASCORBATE CPD-13907 C(O)C(O)C1(C(=O)C(=O)C(=O)O1) C2(=O)(O[CH]1(C(O)(OCC(O)1)C(O)(O)2)) RXN1F-162 CPD1F-95 CPD1F-97 C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(C)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) C=C1(C2(CC3(C1)(C([CH]4(C(C)(CCCC(CO)([CH](CC2)3)4)C([O-])=O))C([O-])=O))) O-CRESOL-METHYLCATECHOL-RXN CPD-109 CPD-111 CC1(C=CC=CC=1O) CC1(=CC=CC(=C1O)O) RXN-8837 CPD-9161 CPD-9160 [CH](C(=CC=C(N)C(=O)[O-])Cl)=O C([O-])(=O)C(Cl)=CC=C(C([O-])=O)N RXN-15068 CPD-8268 L-1-LYSOPHOSPHATIDATE CCCCCCCCC=CCCCCCCCC(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)[O-])=O CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])([O-])=O)O RXN-3601 CPD-3441 VESTITONE COC1(=CC(=C(C=C1)C2(C(C3(=CC=C(C=C(OC2)3)O))O))O) C3(OC1(=C(C=CC(O)=C1)C(=O)C(C2(=C(C=C(OC)C=C2)O))3)) RXN-15807 CPD-17069 CPD-17059 CC4(C(CCC(=O)[O-])=C8(N5([Fe--]26([N+]1(C(C(CCC([O-])=O)=C(C)C=1C=C3(C(C)(CC(=O)[O-])C(=O)C(N23)=CC7(C(C)(CC(=O)[O-])C(=O)C(=CC=45)[N+]6=7)))=C8))))) CC2(C(CCC(=O)[O-])=C8(N3([Fe--]46([N+]1(=C(C(C)(CC([O-])=O)C(=O)C1=CC5(C(CC(=O)[O-])(C)C(=O)C(=CC=23)[N+]4=5))C=C7(C(C)=C(C=CC([O-])=O)C(N67)=C8)))))) RXN-10932 CPD-11906 CPD-11910 CC1(OC(CC([N+])C(O)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4NC=5C=67))))))) CC1(O)(OC(CC([N+])C(O)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4NC=5C=67))))))) R607-RXN CPD-927 CPD-928 C1(C=CC(=C(C=1)C2(=CC=CC(=C(O)2)O))O) C1(C=CC(=C(C=1)C(C=CC=C(C(=O)[O-])O)=O)O) OCTOPAMINE-DEHYDRATASE-RXN CPD-58 HYDRPHENYLAC-CPD C(C(C1(C=CC(=CC=1)O))O)[N+] [CH](=O)CC1(C=CC(O)=CC=1) RXN-8270 CPD1F-453 CPD-8034 C1(C=C(O)C=CC=1C3(OC4(C=C([O-])C=C(O)C(C(=O)C(OC2(OC(CO)C(O)C(O)C(O)2))=3)=4))) C(C5(OC(OC1(C=C2(OC(=C(C(C(=C(C=1)O)2)=O)OC3(C(C(C(C(O3)CO)O)O)O))C4(C=CC(=CC=4)O))))C(C(C5O)O)O))O RXN-11066 N-ACETYL-5-METHOXY-TRYPTAMINE CPD-12018 CC(=O)NCCC2(=CNC1(=C(C=C(OC)C=C1)2)) COC2(C=CC1(=C(C(CCN)=CN1)C=2)) RXN-13874 CPD-14857 CPD-14886 COC1(C(O)=CC(=CC=1)C2(OC3(C(C(=O)C=2OC)=C(O)C(O)=C(OC)C=3))) COC2(C(OC1(C(C(C(O)C(O1)CO)O)O))=CC(=CC=2)C3(OC4(C(C(=O)C=3OC)=C(O)C(O)=C(OC)C=4))) RXN-7064 CPD-6622 CPD-6624 COC3(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)CO)O)O)O))OC))=O)O)=CC=C(O)3) COC4(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)COC3(C(C(C(C(O3)CO)O)O)O))O)O)O))OC))=O)O)=CC=C(O)4) RXN-13632 CPD-14632 CPD-14633 CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(OC)C(O)C(O)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) CCC4(OC(=O)C[CH]3([CH]2(C=C[CH]5(CC(OC1(C(OC)C(OC)C(O)C(C)O1))C[CH]([CH]2C=C3C(=O)C(C)C(CCC4)O)5)))) RXN3DJ-11230 CPD3DJ-11366 CPD-292 CCCCCCCCCCCCCC=CC(O)C([N+])COP(=O)([O-])[O-] CCCCCCCCCCCCCC=C[CH]=O RXN-16952 CPD-16608 CPD-18277 CC1(=CC(C)=CC(=C1)O) CC1(=CC(=CC(CO)=C1)O) RXN-15930 CPD-17162 CPD-17163 C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C([N+])C(O)C(O)1))2)=O) C2(=CC(N)=NC(N(C1(OC(C([O-])=O)C([N+])C=C1))2)=O) TAUROPINE-DEHYDROGENASE-RXN CPD-305 TAURINE CC(C(=O)[O-])[N+]CCS(=O)([O-])=O C(S(=O)(=O)[O-])C[N+] RXN-15530 CPD-16765 CPD-15477 COC2(=C(OC)C(O)=C3(C(=O)C=C(C1(C=CC(O)=CC=1))OC(=C2)3)) COC1(C=CC(=CC=1)C2(OC3(=CC(OC)=C(OC)C(O)=C(C(=O)C=2)3))) 1.14.13.56-RXN DIHYDROSANGUINARINE 10-HYDROXYDIHYDROSANGUINARINE C4(C2(C(=CC=C1(OCOC1=2))C3(C=CC5(C=C6(OCOC(=CC(C=3N(C)4)=5)6))))) C2(C5(=C6(OCOC(=CC(O)=C(C1(C=CC3(C=C4(OCOC(=CC(C=1N(C)2)=3)4))))5)6))) RXN-12393 CPD-13368 CPD-13369 CC(C=CC=C(C)C=CC1(=C(C)CCCC(C)(C)1))=CC=CC=C(C)C=CC=O CC(C=CC1(=C(C)CCCC(C)(C)1))=CC=CC(C)=O RXN-5166 CPD-4943 CPD-4945 CC(C1(CCC(CC1=O)C))C CC(C1(CCC(CC1O)C))C RXN-14834 CPD-8924 CPD-15741 COC3(=C(OC)C=C1(C(C([N+](CC1)C)CC2(=CC(=C(OC)C=C2)O))=C3)) COC3(=C(OC)C=CC(CC1([N+](CCC2(C1=CC(=C(OC)C=2)OC))C))=C3) DARAB5PISOM-RXN ARABINOSE-5P RIBULOSE-5P [CH](=O)C(C(C(COP([O-])([O-])=O)O)O)O C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O RXN-14796 CPD-15684 CPD-15685 CCCCCCC=CC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] CCCCCCC=CC=CCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] RXN-17421 CPD-18833 CPD-18836 CC(C)(C1(C=CC(O)=CC=1))C2(=CC=C(O)C=C2) CC(O)(CC1(=CC=C(O)C=C1))C2(=CC=C(O)C=C2) RXN-16812 CPD-18128 CPD-18130 [CH](=O)C=CC1(=CC(=O)OC(C([O-])=O)=C1) C([O-])(=O)C=CC1(=CC(=O)OC(C([O-])=O)=C1) RXN-8582 CPD-8773 4-TOLUENECARBOXYLATE CC1(C=CC(C=O)=CC=1) CC1(C=CC(=CC=1)C(=O)[O-]) RXN-11175 HYDRAZINE NITRIC-OXIDE NN N=O 6-HYDROXYHEXANOATE-OXIDATION-RXN CPD-102 6-OXO-HEXANOATE C(CCO)CCC(=O)[O-] C(CC=O)CCC(=O)[O-] RXN1F-357 CHOLINE BETAINE-ALDEHYDE-HYDRATE C(CO)[N+](C)(C)C C[N+](C)(CC(O)O)C RXN-16366 COUMARYL-ALCOHOL CPD-17610 C(=CC1(=CC=C(O)C=C1))CO C(OC(=O)C=CC1(C=CC(O)=CC=1))C=CC2(C=CC(O)=CC=2) RXN-13343 CPD-14324 VIOLACEIN C2(O)(NC1(C(=CC=CC=1)C=2C3(C=C(NC(C([O-])=O)=3)C4(C5(=C(NC=4)C=CC(O)=C5))))) C3(=O)(C(=C2(C(=O)NC1(C(=CC=CC=1)2)))C=C(N3)C4(=CNC5(=C4C=C(O)C=C5))) RXN-11519 3-7-DIMETHYLXANTHINE CPD-12482 CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) CN1(C(=O)NC2(=C1C(=O)NC(=O)N(C)2)) 3.5.2.18-RXN CPD-283 CPD-9437 C1(=O)(NC=C(C(=O)[O-])CC1) C(=O)C(C([O-])=O)CCC([O-])=O RXN-11982 CPD-12950 CPD-12951 CC1(CC2(O)([CH](C(=O)C=1)C3(C(C(=O)C2)=C(O)C4(=C(C=3)C=CC=C(O)4)))) CC1(=CC2(=C(C(O)=C1)C3(C(C(O)=C2)=C(O)C4(=C(C(O)=3)C=CC=C(O)4)))) RXN-11939 CPD-12915 CPD-4125 CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))) CC=C(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))) RXN-17466 CPD-18879 CPD-18870 CCC5(=C(C=O)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-]C(=O)C3(=C(CC)C(N2C3=4)=CC5=6)))=C(C)C8(=C(C)C(C(O)C)=C(N78)C=9)))))) CCC5(=C(C=O)C9(N6([Mg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l)(Cl)Cl C(Cl)Cl RXN-15653 CPD-16879 CPD-16880 CC(NC3(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)OC(C(C3O)OC(C)=O)CO))=O CC(=O)NC1(C(O)OC(CO)C(OC(C)=O)C(O)1) FLUORENE-OXYGENASE-RXN FLUORENE 9FLUORENOL C1(=CC=C3(C(=C1)CC2(C(=CC=CC=2)3))) C3(C=C1(C(C(O)C2(=CC=CC=C12))=CC=3)) RXN-5441 INDOLE-3-GLYCOLATE INDOLE-3-GLYOXYLATE C2(=C(C1(C=CC=CC=1N2))C(O)C(=O)[O-]) C2(=C(C(=O)C(=O)[O-])C1(C=CC=CC=1N2)) RXN-4541 CPD-4442 CPD-4441 CC(CO)=CCNC3(=NC=NC2(N(C1(C(C(C(O1)CO)O)O))C=NC=23)) CC(CO)=CCNC2(C1(=C(NC=N1)N=CN=2)) RXN-8153 CPD-7234 CPD-7725 CC(=CC([O-])=O)C=CC1(O)(C(CO)(C)CC(=O)C=C(C)1) CC(C=CC1(C2(CC(CC1(C)OC2)=O)(C))O)=CC([O-])=O RXN1F-20 PROTOPORPHYRIN_IX MG-PROTOPORPHYRIN C=CC1(C(C)=C2(C=C5(C(C)=C(CCC([O-])=O)C(C=C4(C(CCC([O-])=O)=C(C)C(=CC3(C(C=C)=C(C)C(=CC=1N2)N=3))N4))=N5))) C=CC2(C(C)=C4(C=C8(C(C)=C(CCC(=O)[O-])C7(=N([Mg]35(N1(=C(C(C=C)=C(C)C1=CC=2N34)C=C6(C(C)=C(CCC(=O)[O-])C(N56)=C7))))8)))) ADENPHOSPHOR-RXN ADENOSINE RIBOSE-1P C(O)C1(OC(C(O)C(O)1)N3(C=NC2(C(N)=NC=NC=23))) C(O)C1(C(O)C(O)C(OP(=O)([O-])[O-])O1) RXN-15777 CPD-17008 CPD-17007 CCCCCC1(CC[N+]=C(C)1) CCCCCC1(C=CNC(C)=1) RXN-8479 CPD-8653 CPD-8654 C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3) C(C=C1(CC(NC(C([O-])=O)=C1)C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)O)))C([O-])=O) RXN-15027 CPD-15910 CPD-15912 CC(C)=CCCC(C)=CCCC(C)=CCC2(C1(C=CC=CC=1[N+](=C(C)C(O)=2)[O-])) CC(C)=CCCC(C)=CCCC1(OC1CC3(C2(C=CC=CC=2[N+](=C(C)C(O)=3)[O-])))(C) 2.4.1.190-RXN LUTEOLIN-7-O-BETA-D-GLUCURONIDE LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE C4(=C(C1(OC3(C(C(C=1)=O)=C(C=C(OC2(C(C(C(C(C([O-])=O)O2)O)O)O))C=3)O)))C=C(C(=C4)O)O) C(C5(OC(OC1(C(C(C(C([O-])=O)OC1OC4(C=C3(C(C(C=C(C2(=CC=C(C(=C2)O)O))O3)=O)=C(C=4)O)))O)O))C(C(C5O)O)O))([O-])=O RXN-8439 CPD-8257 CPD-8256 C(O)C2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C1O))O2) C(C3(C(O)C(O)C(O)C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(O)C1O))O2))O3))O RXN-11736 CPD-110 PHENOL C(C1(=CC=CC=C1O))([O-])=O C1(=CC=C(O)C=C1) RXN-17347 CPD-17599 CPD-18755 COC4(=CC=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=C4OC) COC4(C(=C(O)C=C(CC3(C(CC2(=CC1(=C(OCO1)C=C2)))COC3=O))C=4)OC) RXN-15497 CPD-16737 CPD-16738 CC(C)=CCCC1(OC1CCC(C)=CCCC(C)=CCC3(C2(C=CC=CC=2NC=3)))(C) CC(C)=CCCC1(C)([CH](O)CCC2(C)([CH]1CC[CH]3(C(C)2C4(=C(C3)C5(=C(N4)C=CC=C5))))) RXN-8970 CPD-9412 CPD-9413 CC1(=CCCC(C)=CCC(C(C=O)=C)CC1) CC1(=CCCC(C)=CCC(C(C(=O)[O-])=C)CC1) 2.1.1.133-RXN CPD-651 CPD-662 CC(=O)C25(NC(=CC4(=NC(CC3(NC(CC1(=NC(=C(CC(=O)[O-])C(C)(CCC(=O)[O-])1)2))=C(CCC(=O)[O-])C(CC(=O)[O-])=3))=C(CCC(=O)[O-])C(C)(CC(=O)[O-])4))C(CCC(=O)[O-])C(C)(CC(=O)[O-])5) CC(C35(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)CC4(C(C(=C3N=4)CC(=O)[O-])(C)CCC(=O)[O-]))CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)5))=O 1.21.3.1-RXN N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY ISOPENICILLIN-N CC(C)C(NC(=O)C(NC(=O)CCCC([N+])C(=O)[O-])CS)C(=O)[O-] CC1(C)(S[CH]2(C(C(=O)N(C(C(=O)[O-])1)2)NC(=O)CCCC([N+])C(=O)[O-])) RXN-13058 CPD-14074 CPD-14075 C1(CC=C(C([O-])=O)CN=1) C1(=CC=CC[N+]1) RXN-15311 CPD-1106 CPD-16526 C(CP([O-])(O)=O)[N+] C([N+])C(O)P([O-])(O)=O RXN0-5289 GLYCERATE TARTRONATE-S-ALD C(=O)([O-])C(O)CO [CH](=O)C(O)C(=O)[O-] RXN-8311 CPD-8084 CPD-8081 CCC=CCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCCCCC)=O CCC=CCC=CCC=CCCCCCCCC(OCC(COC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))OC(=O)CCCCCCCC=CCC=CCC=CCC)=O RXN66-519 CPD66-78 CPD66-82 CCC=CCC(O)C=CC=CCC=CC=CC=CC1(OC1CCC(=O)[O-]) CCC=CCC(O)C=CC=CCC=CC=CC=CC(O)C(O)CCC(=O)[O-] RXN-7250 CPD-6745 CPD-6747 C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)C(O)1) RXN0-5120 CPD0-930 CPD0-932 CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC6(C([O-])=O)(OC(C(O)CO)C(OC4(OC(C(CO)O)C(C(OC3(OC(C(CO)O)C(C(O)C3O)O))C4O)O))C(OC5(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C5))C6))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC(CC(OC2(C(C(OCC1(OC(OP([O-])(=O)[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C(O)1))OC(C2OP([O-])([O-])=O)COC7(C([O-])=O)(OC(C(O)CO)C(OC5(OC(C(CO)O)C(C(OC4(OC(C(CO)O)C(C(OC3(C(C(C(C(CO)O3)O)O)O))C4O)O))C5O)O))C(OC6(C(=O)[O-])(OC(C(O)CO)C(O)C(O)C6))C7))NC(CC(CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)=O))=O)CCCCCCCCCCC DCEREDCHLOR-RXN DICHLOROETHENE VINYL-CHLORIDE [CH](Cl)=[CH]Cl C=CCl RXN-12051 CPD-13021 CPD-13019 C([N+])CC1(=CC(I)=C(C(I)=C1)OC2(C=C(I)C(O)=CC=2)) C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC=C(O)C=C2)) RXN-8171 CPD-7714 CPD-7708 C(C6(OC(OC1(=CC(=CC2([O+]=C(C(=CC1=2)OC3(OC(C(C(C3O)O)O)COC(C=CC4(C=CC(=CC=4)O))=O))C5(=CC(=C(C=C5)O)O)))[O-]))C(C(C6O)O)O))O C(C1(OC(C(C(C1O)O)O)OC2(=CC4(C(=CC(=CC([O+]=C2C3(=CC(=C(C=C3)O)O))=4)[O-])OC5(C(C(C(C(O5)COC(CC(=O)[O-])=O)O)O)O)))))OC(C=CC6(C=CC(=CC=6)O))=O RXN-11717 CPD-12673 CPD-11020 C(=O)([O-])C(O)C(O)C(O)CCl C(=O)([O-])C(=O)CC(O)CCl RXN-13553 CPD-14537 CPD-14536 CC2(C(Cl)=C([O-])C(C(C1(=C(OC)C=C(O)C=C(C(OC)=O)1))=O)=C([O-])C(Cl)=2) CC3(C(Cl)=C(O)C2(C(C1(C(OC)=CC(=O)C=C(C(OC)=O)1)OC=2C(Cl)=3)=O)) RXN-13232 CPD-14125 CPD-14207 C(O)C1(C(O)C(O)C([N+])C(O1)OC2(C([N+])CC(C(C2O)O)[N+])) C3(OC2(C([N+])CC([N+])C(OC1(OCC(O)C(O)C(O)1))C(O)2))(OC(CO)C(O)C(O)C([N+])3) RXN-13118 CPD-14122 CPD-14123 C1(C([N+])C(O)C(O)C(O)C(O)1) C1(C([N+])C(O)C(O)C(O)C(=O)1) RXN-12593 ENT-COPALYL-DIPHOSPHATE CPD-11534 CC(=CCOP([O-])(=O)OP([O-])([O-])=O)CC[CH]1(C2(CCCC(C)(C)[CH](CCC(=C)1)2)C) CC4(C3(CCC2(C1(CCCC(C1CCC2(C3)C=4)(C)C)C))) RXN-15853 CPD-14104 CPD-17103 C([O-])(=O)C1(OC([CH]=O)=CC=1) C([O-])(=O)C1(OC(C(O)O)=CC=1) RXN-8022 CPD1F-98 NEUROSPORENE CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C RXN-14975 CPD-9240 CPD-15449 CC(=CCCC(O)([CH]1([CH]2(C(C)(CC1)C3(C)(CC[CH]4(C(C(O)CCC(C)([CH](CC2)3)4)(C)C)))))C)C CC(=CCCC([CH]1([CH]2(C(C)(CC1)C3(C)(CC[CH]4(C(C(O)CCC(C)([CH](CC(O)2)3)4)(C)C)))))(C)O)C RXN-8493 CPD-8658 CPD-8676 C(C=C1(CC([N+]C(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)OC5(C(C(C(C(O5)C([O-])=O)O)O)O))))C([O-])=O) COC1(C=C(C=CC=1O)C=CC(=O)OC6(C(OC5(C(OC3(=CC4(CC([N+](=CC=C2(CC([N+]C(=C2)C(=O)[O-])C([O-])=O))C(C=C3O)=4)C([O-])=O)))OC(C(C5O)O)CO))OC(C(C6O)O)C([O-])=O)) RXN-9187 CPD-9752 CPD-9754 CC(C2(=CC(=C(C1(=C(C=C(C(=C1)O)C)2))C)O))C CC(C2(=CC(C(C1(C(=CC(=C(C=1)O)C)2))(O)C)=O))C RXN-15132 LANOSTEROL CPD-16016 CC(C)=CCCC([CH]1(C2(C)(C(C)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C CCCCCCCCC=CCCCCCCCC(=O)OC4(CCC1(C)([CH](CCC2(=C1CCC3(C)([CH](C(CCC=C(C)C)C)CCC(C)23)))C(C)(C)4)) RXN-11083 CPD-3041 CPD-12032 C2(C=C(O)C=CC(C=CC(=O)C1(C(=CC(O)=CC=1)O))=2) C1(C=C(O)C=CC=1C(OO)[CH]2(OC3(C(C(=O)2)=CC=C(O)C=3))) RXN-8787 CPD-9065 CPD-9066 CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)O)=C(N78)C=9)))))) CCC5(C(C)C9(N6([Mg]27(N1(C(C(C)C(CCC(=O)[O-])C=1C4([C-](C(OC)=O)C(=O)C3(=C(C)C(N2C3=4)=CC5=6)))=CC8(=C(C)C(C(C)=O)=C(N78)C=9)))))) RXN-13218 CPD-14191 CPD-14193 C(NC(=O)CCC([N+])C([O-])=O)CC(O)C(=O)NC3(CC([N+])C(OC1(OC(C[N+])C(O)C(O)C([N+])1))C(OC2(C(O)C(O)C(CO)O2))C(O)3) C([N+])CC(O)C(=O)NC3(CC([N+])C(OC1(OC(C[N+])C(O)C(O)C([N+])1))C(OC2(C(O)C(O)C(CO)O2))C(O)3) RXN66-10 LANOSTEROL CPD-8606 CC(C)=CCCC([CH]1(C2(C)(C(C)(CC1)C4(=C(CC2)C3([CH](C(C)(C)C(O)CC3)CC4)(C)))))C CC(C)CCCC([CH]4(C1(C)(C(C)(C2(=C(CC1)C3(C)([CH](CC2)C(C)(C)C(O)CC3)))CC4)))C ACETOLACTREDUCTOISOM-RXN CPD-13357 2-ACETO-LACTATE CC(C)(O)C(O)C(=O)[O-] CC(=O)C(C)(O)C(=O)[O-] 5-DEHYDRO-2-DEOXYGLUCONOKINASE-RXN CPD-827 CPD-645 C(=O)([O-])CC(O)C(O)C(=O)CO C(=O)([O-])CC(O)C(O)C(=O)COP([O-])(=O)[O-] RXN-8461 CPD-253 CPD-8651 C(=O)C=C(CC([N+])C(=O)[O-])C=C(C([O-])=O)O C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=O RXN4FS-8 CPD-7078 CPD4FS-5 C(C4(OC(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))))C(O)C(O)C(O)4))O C(C1(OC(OP(=O)([O-])[O-])C(C(C(O)1)O)O))O RXN-11410 DGTP CPD0-1905 C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC(N)=NC=23))) C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C(=O)NC2(C(=O)NC(N)=NC=23))) RXN-13198 PROPANOL CPD-665 CCCO CC[CH]=O RXN-14695 CPD-14353 CPD-15532 CC1(=C(C(=O)[O-])C(=CC2(=CC3(C(C(O)=C12)=C(C4(=C(O)C=C(C=C(C=3)4)O))O)))O) CC1(=C(C(=O)[O-])C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)[O-]))=O)))O) RXN-17035 CPD-18408 CPD-18409 CC2(CCC1(C)(C4(CC(O)C(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(C)(C4(CC(OC(=O)C)C(OC1C=2)C3(OC3)4)(C))) RXN-16410 CPD-17652 CPD-7851 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)O)C) CC(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)=CC=CC=C(C)C=CC=C(C)C=CC2(=C(C(CCC2(C)C)=O)C) RXN-11970 GERANIAL CPD-7618 CC(C)=CCCC(=C[CH]=O)C CC(=CCCC(=CC(=O)[O-])C)C 2.1.1.89-RXN S-TETRAHYDROCOLUMBAMINE TETRAHYDROPALMATINE C2(CC1(C=C(OC)C(O)=CC=1[CH]3(CC4(C=CC(OC)=C(OC)C(CN23)=4)))) C2(CC1(C=C(OC)C(=CC=1[CH]3(CC4(=CC=C(OC)C(OC)=C(CN23)4)))OC)) RXN-16859 CPD-18182 CPD-18184 CC(=O)CC1(=CC2(C=C(OC)C=C(OC)C(C(O)=C1C=O)=2)) CC(=O)CC1(=CC2(C(O)=C(OC)C=C(OC)C(C(O)=C1C=O)=2)) RXN-11288 CPD-461 CPD-4886 CC(=CCCC(=CCOP([O-])(OP([O-])([O-])=O)=O)C)C C=C(C1(CCC(=CC1)C))C RXN66-312 CPD-4576 CPD-4577 CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C([CH]=O)(C)C(O)CCC(C)1C=2CCC(C)34)))) CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(C(C([O-])=O)(C)C(O)CCC(C)1C=2CCC(C)34)))) RXN-12660 CPD-13621 CPD-13632 CC1(C(=O)OCC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) C=C1(C(=O)OCC2(C31(CC(C)(C)CC(C=C(C([O-])=O)2)3))) RXN-6981 DIMETHYLARSINATE DIMETHYLARSINOUS-ACID C[As](C)(=O)[O-] C[As](O)C RXN-13891 CPD-14900 CPD-14899 CCC(C(C)C)CCC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) CCC(C(C)C)C=CC(C)[CH]3(CC[CH]4(C2(=CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34)))) 1.97.1.1-RXN CHLORATE CHLORITE Cl(=O)(O)=O Cl([O-])=O RXN-11208 CPD-5741 CPD-12167 C=C(C)C1(CC2(C(O1)=CC=C5(C=2O[CH]4(COC3(C=C(C(=CC=3[CH]4C5=O)OC)OC))))) C=C(C4(OC3(C=CC5(C(=O)C1(O)([CH](COC2(C1=CC(OC)=C(OC)C=2))OC(C=3C4)=5)))))C RXN-16285 CPD-17531 CPD-17509 C(C([N+])CC2(CCC(O)C1(OC12)))([O-])=O C(C([N+])CC2(CCC(=O)C1(OC12)))([O-])=O RXNQT-4173 CPDQT-34 CPDQT-39 CSCCCCCCC(O)(CC(=O)[O-])C(=O)[O-] CSCCCCCCC(C(O)C(=O)[O-])C(=O)[O-] RXN-4731 CPD-4609 CPD-4610 C1(N=C(C2(=C(N=1)N=CN2))NCC3(=CC=CO3)) C(C1(OC(C(C(C1O)O)O)N2(C3(C(=NC=NC(N=C2)=3)NCC4(=CC=CO4)))))O RXN-8647 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6 CPD-8892 CCCCCC=CCC=CCC=CC=CC(OO)CCCC([O-])=O CCCCCC=CCC=CC=CC=C[CH]1(O[CH]1CCCC(=O)[O-]) 2.7.1.151-RXN INOSITOL-1-4-5-TRISPHOSPHATE INOSITOL-1456-TETRAKISPHOSPHATE C1(O)(C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) C1(O)(C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(O)1) RXN-12025 CPD-13006 PHENYLACETONITRILE C1(C=CC(=CC=1)CC(=NOS(=O)(=O)[O-])[S-]) C1(C=CC(=CC=1)CC#N) 4-SULFOBENZOATE-34-DIOXYGENASE-RXN CPD-257 3-4-DIHYDROXYBENZOATE C([O-])(=O)C1(C=CC(=CC=1)S([O-])(=O)=O) C(C1(C=C(C(=CC=1)O)O))(=O)[O-] RXN-2162 CPD-1863 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE C2(=C(C1(C=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)) C2(=C(C1(C(O)=CC=CC=1N2))CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)) RXN-8184 CPD1F-129 CPD-7850 CC(C=CC=C(C=CC1(C(C)(C)CCCC=1C))C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC(C)(C)2)C))C)C CC(=CC=CC=C(C=CC=C(C=CC1(C(CCC(C=1C)=O)(C)C))C)C)C=CC=C(C)C=CC2(=C(CCCC2(C)C)C) RXN3O-203 FECOSTEROL EPISTEROL CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(=CC[CH]1(CC(O)CCC(C)1C2CCC(C)34)))) AMINO-CARBOXYMUCONATE-SEMIALDEHYDE-RXN 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI 2-AMINOMUCONATE_SEMIALDEHYDE C(=O)([O-])C(=C(C([O-])=O)N)C=C[CH]=O C(C=C(C([O-])=O)N)=C[CH]=O URATE-OXIDASE-RXN URATE 5-HYDROXYISOURATE C12(NC(=O)NC=1C(=O)NC(=O)N2) C2(C1(O)(NC(=O)NC1=NC(=O)N2))(=O) RXN-9083 INDOLE_ACETATE_AUXIN CPD-9577 C([O-])(=O)CC1(=CNC2(C=CC=CC1=2)) CC(C)C(C(=O)[O-])NC(=O)CC2(=CNC1(C=CC=CC=12)) RXN-13953 CPD-14977 CPD-14983 COC5(C=C(C=CC(OCC4(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(O)C(O)4))=O)C=CC(O)=5) COC6(C=C(C=CC(OCC5(OC(OC3(C(=O)C1(C(=CC(O)=CC(O)=1)OC(C2(C=CC(O)=CC=2))=3)))C(O)C(OC(=O)C=CC4(C=CC(O)=CC=4))C(O)5))=O)C=CC(O)=6) RXN-13472 CPD-8097 CPD-14455 C1(C2(=C(OC(=O)C=1)C=C(O)C(O)=C2)) C2(OC3(=C(C=C(OC1(C(C(C(O)C(O1)CO)O)O))2)C=CC(O)=C3))(=O) RXN-7763 CPD-7025 PHYTYL-PYROPHOSPHATE CC(CCCC(CCCC(C)CCCC(C)=CCOP([O-])(=O)[O-])C)C CC(CCCC(CCCC(CCCC(=CCOP([O-])(=O)OP([O-])(=O)[O-])C)C)C)C RXN-10130 QUERCETIN-34-BISSULFATE CPD-10893 C1(C=C(OS(=O)(=O)[O-])C(O)=CC=1C2(OC3(C=C([O-])C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3))) C1(C=C(OS(=O)(=O)[O-])C(O)=CC=1C2(OC3(C=C(C=C(O)C(C(=O)C(OS(=O)(=O)[O-])=2)=3)OS(=O)(=O)[O-]))) RXNQT-4341 CPDQT-280 CPDQT-273 CS(=O)CCCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) C=CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1) RXN-17082 CPD-18462 CPD-10750 CC3(C(C(C(NC(C)=O)C(OP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N2(C=CC(=O)NC(=O)2)))O3)O)[N+]) CC3(C(C(C(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)O3)NC(C)=O)O)=O) RXN-9296 RIBOFLAVIN FMN CC1(C=C3(C(=CC(C)=1)N(CC(O)C(O)C(O)CO)C2(C(C(=O)[N-]C(=O)N=2)=N3))) CC2(=CC1(N=C3(C(=O)[N-]C(=O)N=C(N(CC(O)C(O)C(O)COP([O-])(=O)[O-])C=1C=C(C)2)3))) RXN-7694 CPD-7033 METHYLBUT-CPD CCC(CO)C CCC(C)[CH]=O RXN-14012 CPD-14820 CPD-15024 C(O)C1(OC(C(O)C(O)C(O)1)OCC2(OC(C(O)C(O)C(O)2)OC3(C(C5(=C(OC=3C4(C=CC(O)=C(O)C=4))C=C(O)C=C(O)5))=O))) CC6(OC(OC5(=CC2(=C(C(=O)C(=C(C1(=CC(O)=C(O)C=C1))O2)OC3(OC(C(C(C3O)O)O)COC4(C(C(C(C(O4)CO)O)O)O)))C(=C5)O)))C(C(C6O)O)O) RXN-15649 MEVALONATE-DP CPD-10818 CC(OP(=O)([O-])[O-])(CC(=O)[O-])CCOP(=O)([O-])[O-] C=C(CCOP(=O)([O-])[O-])C RXN-16306 CPD-17570 CPD-17565 C1(C(=N([O-])=O)C(C(CC1=[N+](O)[O-])=N(=O)[O-])=O) C1(=CC(C(CC1=N(=O)[O-])=N(=O)[O-])=O) RXN-13077 CPD-14091 CPD-14092 C1(CC=C([N+](C)1)C2(C=NC=CC=2)) C[N+]CCCC(=O)C1(C=CC=NC=1) RXN-12072 CPD-674 CPD-13034 C(=O)([O-])C=CC1(=CC=CC=C1) C(C=CC1(=CC=CC(C(O)1)O))(=O)[O-] CHLOROCATDIOXY-RXN 36-DICHLOROCATECHOL 25-DICHLORO-CISCIS-MUCONATE C1(C(Cl)=C(C(=C(Cl)C=1)O)O) C([O-])(=O)C(Cl)=CC=C(C(=O)[O-])Cl RXN-15191 CPD-16172 ANTHRANILATE C(C1(C(=CC=CC=1)N))=O C(C1(C(=CC=CC=1)N))(=O)[O-] RXN-11665 CPD-12635 CPD-12636 C(#N)C(SCC(NC(=O)CCC([N+])C([O-])=O)C([O-])=O)C2(=CNC1(=CC=CC=C12)) C(#N)C(SCC([N+])C([O-])=O)C2(=CNC1(=CC=CC=C12)) RXN-9608 CPD-10240 CPD-10239 CC1(C(O)C(C)C(O)C(C)C4(OC(O)C(C=C(C(=O)C3(=C(O)C(=C(O)C2(=C(C(=O)C=C(NC(=O)C(C)=CC=C1)C(=O)2)3))C))C)C(O)C(C)4)) CC2(C=CC=C(C)C(=O)NC1(=CC(=O)C4(=C(C(=O)1)C(O)=C(C)C3(OC(OC=CC(O)C(C)C(C(C)C(O)C(C)C(O)2)O)(C)C(=O)C=34)))) RXN3O-504 PHTYOSPHINGOSINE-1-P PHYTOSPINGOSINE CCCCCCCCCCCCCCC(O)C(C(COP([O-])(=O)[O-])[N+])O CCCCCCCCCCCCCCC(O)C(C(CO)[N+])O 3.1.3.62-RXN CPD-506 INOSITOL-1-4-5-TRISPHOSPHATE C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)C(OP([O-])([O-])=O)1) C1(O)(C(OP([O-])([O-])=O)C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(O)1) 6.4.1.6-RXN ACETONE 3-KETOBUTYRATE CC(=O)C CC(=O)CC([O-])=O RXN-17530 INDOLE_PYRUVATE CPD-398 C2(=C(C1(C=CC=CC=1N2))CC(=O)C(=O)[O-]) CC(C(=O)C(=O)[O-])C2(=CNC1(C=CC=CC=12)) R542-RXN CPD-863 CPD-864 CC1(C)([CH]2(C(O)CC1(C(=O)C2)C)) CC1(C)([CH]2(C(=O)CC(C)1C(=O)C2)) R23-RXN THREO-DS-ISO-CITRATE OXALO-SUCCINATE C(=O)(C(CC([O-])=O)C(O)C([O-])=O)[O-] C(C([O-])=O)C(C(C(=O)[O-])=O)C([O-])=O RXN-8003 CIS-4-HYDROXY-D-PROLINE CPD-1128 C1([N+]C(C([O-])=O)CC(O)1) C1(N=C(C([O-])=O)CC(O)1) HOMOACONITATE-HYDRATASE-RXN HOMO-I-CIT HOMO-CIS-ACONITATE C(CC(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-] C(=O)([O-])C=C(CCC([O-])=O)C(=O)[O-] RXN-9895 SQUALENE CPD-10642 CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C CC(C)=CCCC([CH]1(CCC4([CH]1CC[CH]3(C2([CH](C(C)(C)CCC2)CCC34C)(C)))(C)))=C RXN-9848 CPD-10590 CPD-10591 CC(CCC(O)C(C)C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)[CH]4(CC[CH]5(C(C)4CC[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7)))) CC(CCC(=O)C(C)C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)[CH]4(CC[CH]5(C(C)4CC[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7)))) RXN-11013 CPD-11974 CPD-11970 C(N(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC([O-])=O)CCCC[N+] C1(CCNC(CCC(N(CCCCCNC(CCC(N(CC1)O)=O)=O)O)=O)=O) RXN-14507 CPD-15380 PYRIDOXINE C(O)C1(=CN=C(C(=C(CO)1)O)CO) CC1(=NC=C(C(=C1O)CO)CO) RXN-11064 CPD-12025 CPD-12005 C[Se+](C)CCC([N+])C(=O)[O-] C[Se]C RXN-10930 CPD-11910 CPD-11905 CC1(O)(OC(CC([N+])C(O)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4NC=5C=67))))))) CC18(OC(CC([N+])C(O)1)N7(C2(C=CC=CC=2C6(C3(C(=O)NCC=3C5(C4(C=CC=CC=4N(C=5C=67)8))))))) RXN-7062 CPD-6602 CPD-6622 COC2(C=C(C=CC(=CC(C=CC1(C=C(C(=CC=1)O)OC))=O)O)C=CC(O)=2) COC3(=CC(C=CC(=CC(C=CC1(=CC(=C(C=C1)OC2(C(C(C(C(O2)CO)O)O)O))OC))=O)O)=CC=C(O)3) SHIKIMATE-PQQ-RXN SHIKIMATE 3-DEHYDRO-SHIKIMATE C1(=C(CC(C(O)C(O)1)O)C(=O)[O-]) C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) RXN3O-178 ZYMOSTEROL FECOSTEROL CC(C)=CCCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) CC(C)C(=C)CCC(C)[CH]3(CC[CH]4(C2(CC[CH]1(CC(O)CCC(C)1C=2CCC(C)34)))) PROPKIN-RXN PROPIONATE PROPIONYL-P CCC(=O)[O-] CCC(OP([O-])([O-])=O)=O RXN0-6461 CPD0-2340 CPD0-2339 [CH](N)=CC(=O)OO [CH](N)=CC(=O)[O-] RXN-16950 CPD-18275 CPD-11245 CC1(C=C(O)C=C(C=1)C([O-])=O) CC1(=CC(O)=CC(C(=O)[O-])=C(O)1) RXN-15514 DIHYDROCHELIRUBINE CPD-9893 C2(C5(=C6(OCOC(=CC(OC)=C(C1(C=CC3(C=C4(OCOC(=CC(C=1N(C)2)=3)4))))5)6))) C[N+]2(=CC5(=C6(OCOC(=CC(OC)=C(C1(C=CC3(C=C4(OCOC(=CC(C=12)=3)4))))5)6))) RXN-7224 CPD-6646 CPD-6641 C3(=CC(C2(COC1(=CC(=CC(=C1C2=O)O)[O-])))=C(C=C3O)O) C3(C=C(C2(C(=O)C1(C(O)=CC([O-])=CC=1OC=2)))C(O)=CC(O)=3) RXN-17071 CPD-18429 CPD-18430 CC2(CCC1(C)(C4(C(O)CC(OC1C=2)C3(OC3)4)(C))) CC2(CCC1(C)(C4(C(OC(=O)C=CC=CC=CC(=O)[O-])CC(OC1C=2)C3(OC3)4)(C))) RXN-9641 CPD-10274 CPD-10275 CCC(C)C=NO CCC(C)C#N 1.97.1.11-RXN CPD-10813 L-THYROXINE C(C(CC1(=CC=C(C(=C1)I)OC2(=CC(=C(C(I)=C2)O)I)))[N+])([O-])=O C(=O)([O-])C([N+])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C(I)=C2)) RXN-15409 CPD-15532 CPD-16644 CC1(=C(C(=O)[O-])C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)[O-]))=O)))O) CC1(=C(C(=O)[O-])C(=CC2(=CC3(=C(C(O)=C12)C(C4(=C(O)C=C(C=C(C3=O)4)OC))=O)))O) RXN-16208 CPD-17052 CPD-17453 CN1(C(=O)C34(SSC(CO)1C(=O)N([CH]2(C(=CC=CC(O)2)C3))4)) CN1(C(=O)C2(S)(CC3([CH](N(C(=O)C(S)(CO)1)2)C(O)C=CC=3))) RXN-8893 CPD-9260 CPD-9261 C(=O)C=C2(O[CH]1(N(C(=O)C1)C(C([O-])=O)2)) C(O)C=C2(O[CH]1(N(C(=O)C1)C(C([O-])=O)2)) RXN-15932 CPD-17164 CPD-17158 CC(C)CC([N+])C(=O)NC(C(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)))C(C)CCN(C)C(=[N+])N CC(CCN(C)C(=[N+])N)C([N+])C(=O)NC1(C=CC(OC(C(=O)[O-])1)N2(C(=O)N=C(N)C=C2)) 2.1.1.146-RXN ISOEUGENOL ISOMETHYLEUGENOL CC=CC1(C=CC(=C(C=1)OC)O) CC=CC1(C=CC(=C(C=1)OC)OC) RXN-11151 CPD0-1083 CPD-15633 C(C(C(C(C(C([O-])=O)O)O)O)O)O [CH](=O)C(O)C(O)C(O)C(O)C(=O)[O-] RXN-17423 CPD-18837 CPD-10597 CC(=CC1(=CC=C(O)C=C1))C2(=CC=C(O)C=C2) CC(O)C1(C=CC(O)=CC=1) RXN-15585 CPD-10679 CPD-16816 C1(C2(=C(C(O)=CC(O)=1)C(C=C([O-])C(=O)2)=O)) C1(C(O)=C(O)C2(=C(C(O)=1)C(C=C([O-])C(=O)2)=O)) RXN-8686 CPD-8913 CPD-8914 C1(NC2(C(C(C[N+])=1)=CC=CC=2)) C[N+]CC1(C2(C(NC=1)=CC=CC=2)) RXN-15532 CPD-16766 CPD-16767 CC2(CCC1(C(OC(=O)C(=C)1)C3(OC(C)(CCC=2)3))) CC2(CCC1(C(OC(=O)C(=C)1)C3(OC(C)(C(O)CC=2)3))) RXN-9146 CPD-9668 CPD-9667 C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O)C(=O)C1) C(OP(=O)([O-])[O-])C1(C(O)C(O)C(O)C(=O)C=1) RXN-11546 3-METHYLXANTHINE XANTHINE CN1(C(NC(C2(=C1N=CN2))=O)=O) C12(NC(=O)NC(C=1N=CN2)=O) RXN-15249 CPD-15475 CPD-16454 C(CCC(C(=O)[O-])[N+])(NC1(=CC=CC=C1))=O C(CCC(C(=O)[O-])[N+])(NC1(O)(C(O)C=CC=C1))=O RXN-9745 CPD-10450 CPD-10452 CC1(C([N+])=CC([N+](=O)[O-])=CC([N+]([O-])=O)=1) CC2(C(NC1(OC(CO)C(O)C(O)C(O)1))=CC([N+](=O)[O-])=CC([N+](=O)[O-])=2) RXN-16810 CPD-18127 CPD-18128 [CH](=O)C=CC1(=CC(O)OC(C([O-])=O)=C1) [CH](=O)C=CC1(=CC(=O)OC(C([O-])=O)=C1) RXN-9048 CPD-9525 CPD-9526 CC(C2(=C(C(=C(C1(=C(C=C(C=C1O)C)2))C=O)O)O))C CC(C4(=C(C(=C(C3(=C(C=C(C(C1(C(O)=CC2(=C(C=1C)C(=C(C(=C2C=O)O)O)C(C)C)))=C3O)C)4))C=O)O)O))C RXN-9168 CPD-9727 OXOPENTENOATE C(C(CCCO)=O)(=O)[O-] C=CCC(=O)C(=O)[O-] RXN-12616 5734-TETRAHYDROXYFLAVONE 574-TRIHYDROXY-3-METHOXYFLAVONE C1(=C(C=C(O)C(O)=C1)C2(OC3(C=C([O-])C=C(O)C(C(=O)C=2)=3))) COC1(=CC(=CC=C(O)1)C2(=CC(=O)C3(C(O)=CC([O-])=CC(O2)=3))) RXN-16869 CPD-18198 CPD-17948 C1(=O)(C(N)=C(S)C(=CS)N1) C2(=O)(C(N)=C1(SSC=C1N2)) RXN-16544 CPD-17787 CPD-17799 CC2(=C(C(=O)C1(C(O)=CC(OC)=CC(O)=1))C(=CC(O)=C2)OC) CC3(C1(OC2(C=C(OC)C=C(O)C(C(=O)1)=2))C(OC)=CC(=O)C=3) RXN-15463 CPD-16719 CPD-16676 C=CC1(C(C)[CH]2([CH](CC=1)C3(C)(C(CC2)C(C)(C)CC(O)C3))) C=CC3(C(C)C2(C(C1(CC(O)C(C(C1CC2)(C)C)O)(C))C(C=3)=O)) RXN-16128 CPD-17380 CPD-17381 C=CC(C)(C)C23(CC5(N(C(NC1(C=CC=CC=12))3)C(=O)C(CC4(=CNC=N4))NC(=O)5)) C=CC(C)(C)C23(CC5(N(C(NC1(C=CC=CC=12))3)C(=O)C(=CC4(=CNC=N4))NC(=O)5)) RXN-8711 SEROTONIN CPD-8936 C1(=C(CC[N+])C2(C=C(O)C=CC(N1)=2)) C(C=CC1(=CC=C(C=C1)O))(=O)NCCC3(C2(C=C(O)C=CC=2NC=3)) RXN-7970 HOMO-I-CIT 2K-ADIPATE C(CC(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-] C(CC(=O)C(=O)[O-])CC(=O)[O-] RXN-13746 CPD-14786 CPD-14787 C(OP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O)C3(OC(O)(CO)C(O)C(O)3) C(O)C(O)C(O)C(O)C(O)COP(OP([O-])(=O)OCC2(C(O)C(O)C(N1(C=CC(N)=NC(=O)1))O2))([O-])=O RXN-13491 CPD-13669 CPD-13670 CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC(O)3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC(=O)3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C RXN-7784 CPD-7088 CPD-7087 C3(C(C2(OC1(=CC(=CC(=C1C(C2O)O)O)O)))=CC(O)=C(C(O)=3)O) C3(C(C2(OC1(C=C(C=C(C=1C(C2O)=O)O)[O-])))=CC(=C(C=3O)O)O) NITRIC-OXIDE-REDUCTASE-RXN NITRIC-OXIDE NITROUS-OXIDE N=O N#N=O RXN-9021 CPD-9494 CPD-9499 COC1(=CC(=CC(=C1)O)O) COC1(C=C(C=C(C=1)O)OC) RXN-14238 CPD-12724 CPD-15176 C1(C=CC(=CC=1)C2(=CC(=O)C3(=C(O2)C=C(O)C(O)=C(O)3))) C1(C=CC(=CC=1)C2(=CC(=O)C4(=C(O2)C=C(OC3(C(C(C(O)C(O3)CO)O)O))C(O)=C(O)4))) RXN-10871 CPD-11496 CPD-11830 COC1(=C(O)C=CC(CC([N+])C(=O)[O-])=C1) COC1(C=C(CC(=O)C(=O)[O-])C=CC(O)=1) RXN-11418 CPDQT-350 CPD-12401 CSCCCCCCCC=NO CSCCCCCCCC#N=O RXN-9335 CPD-9947 CPD-9948 CC=CC1(C=C(OC)C=CC(O)=1) CCC(C)C(=O)OC2(C=CC(OC)=CC(C1(OC(C)1))=2) RXN-4317 CPD-4209 CPD-4210 CC(C)=CCNC1(=NC=NC2(NC=NC1=2)) CC(=CCNC1(C2(=C(N=CN=1)NC=N2)))CO RXN-8085 CPD-7608 CPD-7610 CC3(CC4(C2(=CCC5(C1(CCC(C(C1CCC(C2(CCC(CC3)4C)C)5C)(CO)C)O)C))))C CC3(CC4(C2(=CCC5(C1(CCC(C(C1CCC(C2(CCC(C(C3)O)4C)C)5C)(CO)C)O)C))))C RXN-8058 CPD-7560 CPD-7561 CC2([CH]1(CCC(C)(OO)C=C1[CH](CC2)C(C([O-])=O)C)) CC1(CC[CH]3(C(C)C(O[CH]4(OC2(CC[CH]1C(OO2)34)(C)))=O)) RXN-14723 CPD-12099 CPD-12100 CC(C)=CCCC(C)(OC2(C(O)C(C(O)C(COC1(C(O)C(O)C(O)C(CO)O1))O2)O))[CH]3(CCC4([CH]3C(O)C[CH]5(C4(C)CC[CH]6(C5(C)CCC(C(C)(C)6)OC7(C(C(C(O)C(CO)O7)O)O))))C) CC(C)=CCCC(C)(OC1(OC(CO)C(C(O)C(O)1)O))[CH]4(CCC5(C6(C)(CC[CH]2(C(C)(CCC(C(C)(C)2)OC3(OC(CO)C(C(O)C(O)3)O))[CH](CC(O)[CH]45)6)))(C)) 1.2.1.65-RXN SALICYLALDEHYDE CPD-110 C1(C=CC(O)=C(C=O)C=1) C(C1(=CC=CC=C1O))([O-])=O RXN-16062 1-KETO-2-METHYLVALERATE 2-ACETO-2-HYDROXY-BUTYRATE CCC(O)(C)C(C([O-])=O)O CCC(O)(C(=O)[O-])C(C)=O RXN-16376 CPD-14741 CPD-17616 C2(OC1(=CC(=C(O)C=C1O2)[CH]3([CH](C4(C=CC(=CC(OC3)=4)O))O))) C2(OC1(=CC(=C(O)C=C1O2)C3(=CC4(C=CC(=CC(OC3)=4)O)))) RXN8J2-138 CPD-10225 CPD-10224 C(OP([O-])([O-])=O)C1(OC(O)C(O)C([N+])C(O)1) C(O)C1(C(O)C([N+])C(O)C(O)O1) RXN66-142 CPD-3193 CPD-3194 C1(N=CC=CC=1C(O)CCC(=O)[O-]) C1(N=CC=CC(C=CCC(=O)[O-])=1) RXN-9317 CPD-9938 CPD-9939 CC1(=NCCC2(=C1NC3(C=C(O)C=CC2=3))) CC1(=NCCC2(=C1NC3(C=C(OC)C=CC2=3))) RXN-17149 CPD-18538 CPD-18539 C2(NC1(C=CC=CC=1C=2C(O)C(C(=O)[O-])[N+])) [CH](=O)NC1(C=CC=CC=1C(=O)C(O)C([N+])C(=O)[O-]) RXN-11392 CPD-12353 CPD-12360 CC15(CCCC(C(C(C24(CC(CCC12)C3(OC3)(C4)))C([O-])=O)5)(C)C([O-])=O) CC12(CCCC(C([O-])=O)(C1C(C34(CC(CCC23)C(O)(C4)CO))C([O-])=O)C) RXN-12935 CPD-13967 CPD-13987 CC1(=CN(C(=O)NC(=O)1)C3(CC(O)C(COP(=O)([O-])OP(=O)([O-])OC2(OC(C)C(O)C(C)(O)C2))O3)) CC1(C(=O)NC(=O)N(C=1)C2(OC(C(O)C2)COP([O-])(=O)OP([O-])(=O)OC3(OC(C)C(=O)C(O)(C)C3))) RXN-10611 LIOTHYRONINE CPD-11404 C1(C=C(O)C(I)=CC=1OC2(=C(I)C=C(C=C(I)2)CC([N+])C(=O)[O-])) C(=O)([O-])CC1(C=C(I)C(=C(I)C=1)OC2(=CC(I)=C(O)C=C2)) RXN-10644 CPD-11446 CPD-11447 CC(=CC=CC=C(C=CC=C(C=CC1(C(CCCC=1C)(C)C))C)C)C=CC=C(C=CC=C(CCCC(O)(C)C)C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCCC(O)(C)C)C)C)C)C)C)C)C RXN66-348 19-HYDROXYTESTOSTERONE 19-OXO-TESTOSTERONE CC13(C(O)CC[CH]1[CH]2(CCC4(C(CO)([CH]2CC3)CCC(=O)C=4))) CC13(C(O)CC[CH]1[CH]2(CCC4(C(C=O)([CH]2CC3)CCC(=O)C=4))) RXN-16490 CPD-17724 CPD-17725 CC(CC([N+])C([O-])=O)C(O)O CC1(C=NC(C(=O)[O-])C1) RXN-12683 CPD-13668 CPD-13669 CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C CC1(C(CCC2(C3(C(CCC12)(C4(C(=CC(O)3)C5(C(CC4)(CCC(C5)(CO)C)C))C)C))C)O)C RXN-11269 CPD-674 CPD-12218 C(=O)([O-])C=CC1(=CC=CC=C1) C(CC(O)C1(=CC=CC=C1))([O-])=O RXN-9288 CPD-9904 CPD-9857 CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(C([O-])=O)=C1)O))C)C)C)C)C)C CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(OC)C=CC=1))C)C)C)C)C)C TM1 tamoxifen 4-Hydroxytamoxifen CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 TM2 4-Hydroxytamoxifen endoxifen CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3 TM3 endoxifen norendoxifen CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3 CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN)C3=CC=CC=C3