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2-succinylbenzoyl-CoA

PropertiesImage
MNX_IDMNXM726805 Image of MNXM726805
referencechebi:57364
formulaC32H39N7O20P3S
global charge-5
mol weight966.682
InChIKeyKVAQAPQXOXTRAE-HSJNEKGZSA-I
InChIInChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c1ccccc1C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1 Image of MNXM726805
SMILES (mnx)[CH3:1][C:32]([CH3:2])([CH2:14][O:56][P:62](=[O:53])([OH:54])[O:59][P:61](=[O:51])([OH:52])[O:55][CH2:13][C@@H:20]1[C@@H:25]([O:58][P:60]([OH:48])([OH:49])=[O:50])[C@@H:24]([OH:43])[C@H:30]([n:39]2[cH:16][n:38][c:23]3[c:27]([NH2:33])[n:36][cH:15][n:37][c:28]32)[O:57]1)[C@H:26]([C:29]([NH:35][CH2:10][CH2:9][C:21]([NH:34][CH2:11][CH2:12][S:63][C:22]([CH2:8][CH2:7][C:19]([c:17]1[cH:5][cH:3][cH:4][cH:6][c:18]1[C:31](=[O:46])[OH:47])=[O:40])=[O:42])=[O:41])=[O:45])[OH:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57364
chebi:57364
KVAQAPQXOXTRAE-HSJNEKGZSA-I 		2-succinylbenzoyl-CoA
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA(5-)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-)
OSB-CoA(5-)

kegg.compound:C03160
keggC:C03160
KVAQAPQXOXTRAE-HSJNEKGZSA-N 		2-Succinylbenzoyl-CoA
4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA
Succinylbenzoyl-CoA
o-Succinylbenzoyl-CoA

metacyc.compound:CPD-6972
metacycM:CPD-6972
KVAQAPQXOXTRAE-HSJNEKGZSA-I 		4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
2-(3'-carboxypropionyl)benzoyl-CoA
2-succinylbenzoyl-CoA
o-succinylbenzoyl-CoA
succinylbenzoyl-CoA

CHEBI:15509
chebi:15509
KVAQAPQXOXTRAE-HSJNEKGZSA-N 		4-(2-carboxyphenyl)-4-oxobutanoyl-CoA
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A
Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)
OSB-CoA
o-Succinylbenzoyl-CoA
ortho-Succinylbenzoyl-coa

bigg.metabolite:sbzcoa
biggM:sbzcoa
vmhM:sbzcoa
vmhM:sbzcoa
vmhmetabolite:sbzcoa
vmhmetabolite:sbzcoa
KVAQAPQXOXTRAE-HSJNEKGZSA-I 		O-Succinylbenzoyl-CoA

seed.compound:cpd02021
seedM:cpd02021
KVAQAPQXOXTRAE-HSJNEKGZSA-I 		Succinylbenzoyl-CoA
2-(3'-carboxypropionyl)benzoyl-CoA
2-Succinylbenzoyl-CoA
2-succinylbenzoyl-CoA
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA
O-Succinylbenzoyl-CoA
o-Succinylbenzoyl-CoA
o-succinylbenzoyl-CoA
sbzcoa
succinylbenzoyl-CoA

chebi:12700
chebi:1279
chebi:12836
chebi:19779
biggM:M_sbzcoa
keggC:M_C03160
seedM:M_cpd02021
vmhM:M_sbzcoa 		secondary/obsolete/fantasy identifier