Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:49:23 UTC
Update Date2022-08-31 17:38:20 UTC
Metabolite IDMMDBc0029983
Metabolite Identification
Common Name2-Succinylbenzoyl-CoA
Description2-succinylbenzoyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Structure
Synonyms
ValueSource
2-(3'-Carboxypropionyl)benzoyl-CoAChEBI
2-(3'-Carboxypropionyl)benzoyl-coenzyme AChEBI
2-Succinylbenzoyl-coenzyme AChEBI
coenzyme A, S-(2-(3-Carboxy-1-oxopropyl)benzoate)ChEBI
O-Succinylbenzoyl-CoAChEBI
ortho-Succinylbenzoyl-CoAChEBI
S-[2-(3-Carboxypropanoyl)benzoyl]-coenzyme AChEBI
Succinylbenzoyl-CoAChEBI
coenzyme A, S-(2-(3-Carboxy-1-oxopropyl)benzoic acid)Generator
Molecular FormulaC32H44N7O20P3S
Average Mass971.713
Monoisotopic Mass971.157467109
IUPAC Name4-(2-{[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]carbonyl}phenyl)-4-oxobutanoic acid
Traditional Nameo-succinylbenzoyl-coa
CAS Registry Number72471-59-1
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1C(=O)CCC(O)=O
InChI Identifier
InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1
InChI KeyAVOVYFCDODUXLY-HSJNEKGZSA-N