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 871.64146
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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1
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-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
C00512 KEGG COMPOUND
c0119 UM-BBD
HMDB0002252 HMDB
View more database links
Registry Numbers Types Sources
6756-74-7 CAS Registry Number KEGG COMPOUND
78297 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
10766750 PubMed citation Europe PMC
10903310 PubMed citation Europe PMC
11827519 PubMed citation Europe PMC
12511484 PubMed citation Europe PMC
15458418 PubMed citation Europe PMC
1555579 PubMed citation Europe PMC
15812036 PubMed citation Europe PMC
15916608 PubMed citation Europe PMC
20578740 PubMed citation Europe PMC
2753161 PubMed citation Europe PMC
3102706 PubMed citation Europe PMC
5534109 PubMed citation Europe PMC
8352646 PubMed citation Europe PMC
8661934 PubMed citation Europe PMC
9297469 PubMed citation Europe PMC
9746358 PubMed citation Europe PMC
Last Modified
27 January 2016
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.