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

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ChEBI Name 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA
ChEBI ID CHEBI:15509
Definition A member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1279, CHEBI:19779, CHEBI:12700, CHEBI:12836
Supplier Information
Download Molfile XML SDF
Formula C32H44N7O20P3S
Net Charge 0
Average Mass 971.715
Monoisotopic Mass 971.157
InChI InChI=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
InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-N
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Metabolite of Species Details
Escherichia coli (NCBI:txid562) See: PubMed
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−) (CHEBI:57364) is conjugate base of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509)
Synonyms Sources
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA ChEBI
4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ChEBI
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA KEGG COMPOUND
Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate) ChemIDplus
o-Succinylbenzoyl-CoA KEGG COMPOUND
ortho-Succinylbenzoyl-coa ChemIDplus
OSB-CoA ChEBI
Manual Xref Database
C03160 KEGG COMPOUND
View more database links
Registry Number Type Source
72471-59-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
12615349 PubMed citation Europe PMC
18208520 PubMed citation Europe PMC
18973344 PubMed citation Europe PMC
28559280 PubMed citation Europe PMC
500558 PubMed citation Europe PMC
8626063 PubMed citation Europe PMC
8955296 PubMed citation Europe PMC
Last Modified
25 July 2017
General Comment
2011-05-17 A key intermediate in the biosynthesis of menaquinone (vitamin K2) in bacteria.