phenylacetyl-CoA (CHEBI:15537)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:15537 - phenylacetyl-CoA

Take structure to advanced search

ChEBI ID	CHEBI:15537
ChEBI Name	phenylacetyl-CoA
Stars
Definition	An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid.
Secondary ChEBI IDs	CHEBI:8086, CHEBI:14780, CHEBI:25980
Last Modified	9 June 2021
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C29H42N7O17P3S
Net Charge	0
Average Mass	885.676
Monoisotopic Mass	885.15707
SMILES	CC(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
InChI	InChI=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
InChIKey	ZIGIFDRJFZYEEQ-CECATXLMSA-N

Wikipedia

Species of Metabolite	Component	Source	Comments
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:	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). 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.

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
Phenylacetyl-CoA	KEGG COMPOUND
Phenylacetyl-coenzyme A	ChemIDplus
Phenylacetyl-coa	ChemIDplus
Coenzyme A, S-(benzeneacetate)	ChemIDplus
Phenylacetyl coenzyme A	KEGG COMPOUND

Manual Xrefs	Databases
C00582	KEGG COMPOUND
HMDB0006503	HMDB
C00007536	KNApSAcK
FAQ	PDBeChem
Phenylacetyl-CoA	Wikipedia
FDB023945	FooDB
145148	ChemSpider

Registry Numbers	Sources
Reaxys:8399067	Reaxys
CAS:7532-39-0	ChemIDplus

Citations