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CHEBI:15537 - phenylacetyl-CoA

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.
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.
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