CHEBI:15515 - benzoyl-CoA

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ChEBI Name benzoyl-CoA
ChEBI ID CHEBI:15515
Definition The simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:22735, CHEBI:13882, CHEBI:13883, CHEBI:8952
Supplier Information
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Formula C28H40N7O17P3S
Net Charge 0
Average Mass 871.640
Monoisotopic Mass 871.14143
InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey VEVJTUNLALKRNO-TYHXJLICSA-N
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=C1
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 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): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzoyl-CoA (CHEBI:15515) has functional parent benzoic acid (CHEBI:30746)
benzoyl-CoA (CHEBI:15515) has role mouse metabolite (CHEBI:75771)
benzoyl-CoA (CHEBI:15515) is a benzoyl-CoAs (CHEBI:22736)
benzoyl-CoA (CHEBI:15515) is conjugate acid of benzoyl-CoA(4−) (CHEBI:57369)
Incoming 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) has functional parent benzoyl-CoA (CHEBI:15515)
2,4-dichlorobenzoyl-CoA (CHEBI:15470) has functional parent benzoyl-CoA (CHEBI:15515)
2-fluorobenzoyl-CoA (CHEBI:27490) has functional parent benzoyl-CoA (CHEBI:15515)
2-hydroxybenzoyl-CoA (CHEBI:32587) has functional parent benzoyl-CoA (CHEBI:15515)
3-fluorobenzoyl-CoA (CHEBI:28042) has functional parent benzoyl-CoA (CHEBI:15515)
3-hydroxybenzoyl-CoA (CHEBI:15484) has functional parent benzoyl-CoA (CHEBI:15515)
4-chlorobenzoyl-CoA (CHEBI:15498) has functional parent benzoyl-CoA (CHEBI:15515)
4-fluorobenzoyl-CoA (CHEBI:27677) has functional parent benzoyl-CoA (CHEBI:15515)
4-hydroxybenzoyl-CoA (CHEBI:15500) has functional parent benzoyl-CoA (CHEBI:15515)
anthraniloyl-CoA (CHEBI:15472) has functional parent benzoyl-CoA (CHEBI:15515)
benzoyl-CoA(4−) (CHEBI:57369) is conjugate base of benzoyl-CoA (CHEBI:15515)
IUPAC Name
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms Sources
benzoyl coenzyme A PDBeChem
Benzoyl-CoA KEGG COMPOUND
benzoyl-coenzyme A ChEBI
benzoyl-S-coenzyme A ChEBI
S-Benzoate coenzyme A KEGG COMPOUND
S-benzoyl-coenzyme A ChEBI
Manual Xrefs Databases
7822142 ChemSpider
BYC PDBeChem
C00512 KEGG COMPOUND
c0119 UM-BBD
FDB022929 FooDB
HMDB0002252 HMDB
View more database links
Registry Numbers Types Sources
6756-74-7 CAS Registry Number ChemIDplus
78297 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
08 June 2021
General Comment
2011-05-17 An intermediate in phenylalanine (as well as benzoate and salicylate) metabolism. In bacteria and gut microflora, it is formed as a central intermediate in the degradation of a large number of aromatic growth substrates.