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phenylacetyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15537

An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid.

Term info

Label

phenylacetyl-CoA

Synonyms
  • 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}
  • Phenylacetyl-CoA
  • Phenylacetyl-coa
database cross reference
Subsets

3_STAR

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} [ IUPAC ]

charge

0

formula

C29H42N7O17P3S

has alternative id

CHEBI:25980, CHEBI:14780, CHEBI:8086

has obo namespace

chebi_ontology

has related synonym

Phenylacetyl-coenzyme A, Coenzyme A, S-(benzeneacetate), Phenylacetyl coenzyme A

id

CHEBI:15537

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

mass

885.66804

monoisotopicmass

885.15708

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)Cc1ccccc1