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CHEBI:15509 - 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA

ChEBI IDCHEBI:15509
ChEBI Name4-(2-carboxyphenyl)-4-oxobutanoyl-CoA
Stars
DefinitionA member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A.
Secondary ChEBI IDsCHEBI:1279, CHEBI:12700, CHEBI:12836, CHEBI:19779
Last Modified25 July 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC32H44N7O20P3S
Net Charge0
Average Mass971.722
Monoisotopic Mass971.15747
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
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)/t20-,24-,25-,26+,30-/m1/s1
InChIKeyKVAQAPQXOXTRAE-HSJNEKGZSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509) has functional parent 2-succinylbenzoic acid (CHEBI:44788)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509) has role Escherichia coli metabolite (CHEBI:76971)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509) is a acyl-CoA (CHEBI:17984)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509) is conjugate acid of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−) (CHEBI:57364)
Incoming Relation(s)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−) (CHEBI:57364) is conjugate base of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509)
Synonyms  Source
4-(2-carboxyphenyl)-4-oxobutanoyl-CoAKEGG COMPOUND
4-(2'-carboxyphenyl)-4-oxobutyryl-CoAChEBI
4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme AChEBI
Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)ChemIDplus
ortho-Succinylbenzoyl-coaChemIDplus
OSB-CoAChEBI
Manual XrefsDatabases
C03160KEGG COMPOUND
Registry NumbersSources
CAS:72471-59-1ChemIDplus
Citations