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(S)-2-benzoylsuccinyl-CoA

MNXM5635 is deprecated and here replaced by MNXM1370285
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370285 Image of MNXM1370285
referencechebi:189060
formulaC32H39N7O20P3S
global charge-5
mol weight966.682
InChIKeySGNPJINSCKFITG-BBJTXHABSA-I
InChIInChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18-,19+,24+,25+,26-,30+/m0/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(=O)[O-])C(=O)C1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18-,19+,24+,25+,26-,30+/m0/s1 Image of MNXM1370285
SMILES (mnx)[CH3:1][C:32]([CH3:2])([CH2:14][O:56][P:62]([OH:53])(=[O:54])[O:59][P:61]([OH:51])(=[O:52])[O:55][CH2:13][C@@H:19]1[C@@H:25]([O:58][P:60]([OH:48])([OH:49])=[O:50])[C@@H:24]([OH:44])[C@H:30]([N:39]2[CH:16]=[N:38][C:22]3=[C:27]([NH2:33])[N:36]=[CH:15][N:37]=[C:28]32)[O:57]1)[C@H:26]([C:29](=[N:35][CH2:9][CH2:8][C:20](=[N:34][CH2:10][CH2:11][S:63][C:31]([C@@H:18]([CH2:12][C:21](=[O:41])[OH:42])[C:23]([C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)=[O:43])=[O:47])[OH:40])[OH:46])[OH:45]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:189060
chebi:189060
SGNPJINSCKFITG-BBJTXHABSA-I 		(S)-2-benzoylsuccinyl-CoA
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydrofuran-2-yl]-20-benzoyl-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oate 3,5-dioxide
(S)-2-benzoylsuccinyl-CoA(5-)

metacyc.compound:BENZOYLSUCCINYL-COA
metacycM:BENZOYLSUCCINYL-COA
SGNPJINSCKFITG-BBJTXHABSA-I 		(S)-2-benzoylsuccinyl-CoA

CHEBI:28882
chebi:28882
SGNPJINSCKFITG-BBJTXHABSA-N 		(S)-2-benzoylsuccinyl-CoA
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-benzoyl-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide
2-Benzoylsuccinyl-CoA
2-benzoylsuccinoyl-CoA
2-benzoylsuccinoyl-coenzyme A
2-benzoylsuccinyl-coenzyme A
Benzoylsuccinyl-CoA

vmhM:bnzlsuccoa
vmhmetabolite:bnzlsuccoa
SGNPJINSCKFITG-BBJTXHABSA-N 		Benzoylsuccinyl-CoA

seed.compound:cpd06712
seedM:cpd06712
SGNPJINSCKFITG-BBJTXHABSA-I 		Benzoylsuccinyl-CoA
2-Benzoylsuccinyl-CoA
benzoylsuccinyl-CoA

chebi:22734
chebi:3042
seedM:M_cpd06712
vmhM:M_bnzlsuccoa 		secondary/obsolete/fantasy identifier