EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:15537 - phenylacetyl-CoA

Default Structure
ChEBI IDCHEBI:15537
ChEBI Namephenylacetyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid.
Secondary ChEBI IDsCHEBI:8086, CHEBI:14780, CHEBI:25980
Last Modified9 June 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC29H42N7O17P3S
Net Charge0
Average Mass885.676
Monoisotopic Mass885.15707
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)Cc1ccccc1
InChIInChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyZIGIFDRJFZYEEQ-CECATXLMSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
phenylacetyl-CoA (CHEBI:15537) has functional parent acetyl-CoA (CHEBI:15351)
phenylacetyl-CoA (CHEBI:15537) has functional parent phenylacetic acid (CHEBI:30745)
phenylacetyl-CoA (CHEBI:15537) has role Escherichia coli metabolite (CHEBI:76971)
phenylacetyl-CoA (CHEBI:15537) has role metabolite (CHEBI:25212)
phenylacetyl-CoA (CHEBI:15537) has role mouse metabolite (CHEBI:75771)
phenylacetyl-CoA (CHEBI:15537) is a acyl-CoA (CHEBI:17984)
phenylacetyl-CoA (CHEBI:15537) is conjugate acid of phenylacetyl-CoA(4−) (CHEBI:57390)
Incoming Relation(s)
4-hydroxyphenylacetyl-CoA (CHEBI:28773) has functional parent phenylacetyl-CoA (CHEBI:15537)
phenylacetyl-CoA(4−) (CHEBI:57390) is conjugate base of phenylacetyl-CoA (CHEBI:15537)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
Coenzyme A, S-(benzeneacetate)ChemIDplus
Phenylacetyl-coaChemIDplus
Phenylacetyl-CoAKEGG COMPOUND
Phenylacetyl coenzyme AKEGG COMPOUND
Phenylacetyl-coenzyme AChemIDplus
Manual XrefsDatabases
145148ChemSpider
C00007536KNApSAcK
C00582KEGG COMPOUND
FAQPDBeChem
FDB023945FooDB
HMDB0006503HMDB
Phenylacetyl-CoAWikipedia
Registry NumbersSources
Reaxys:8399067Reaxys
CAS:7532-39-0ChemIDplus
Citations