CHEBI:27388 - benzoylacetyl-CoA

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ChEBI Name benzoylacetyl-CoA
ChEBI ID CHEBI:27388
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3037, CHEBI:22732
Supplier Information
Download Molfile XML SDF
Formula C30H42N7O18P3S
Net Charge 0
Average Mass 913.67814
Monoisotopic Mass 913.15199
InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-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)CC(=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).
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzoylacetyl-CoA (CHEBI:27388) has functional parent 3-oxo-3-phenylpropionic acid (CHEBI:28759)
benzoylacetyl-CoA (CHEBI:27388) has role metabolite (CHEBI:25212)
benzoylacetyl-CoA (CHEBI:27388) has role mouse metabolite (CHEBI:75771)
benzoylacetyl-CoA (CHEBI:27388) is a acyl-CoA (CHEBI:17984)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms Sources
3-oxo-3-phenylpropanoyl-CoA UniProt
3-oxo-3-phenylpropionyl-CoA ChEBI
3-oxo-3-phenylpropionyl-coenzyme A ChEBI
Benzoyl acetyl coenzyme A KEGG COMPOUND
Benzoyl acetyl-CoA KEGG COMPOUND
Benzoylacetyl-Coenzyme A UM-BBD
Manual Xrefs Databases
c0268 UM-BBD
C07118 KEGG COMPOUND
View more database links
Citations Waiting for Citations Types Sources
12420173 PubMed citation Europe PMC
8136368 PubMed citation Europe PMC
Last Modified
20 August 2020
General Comment
2011-07-22 Metabolite of 3-phenylpropionyl-CoA and possible degradation product of the petroleum hydrocarbon ethylbenzene in bacteria.