CHEBI:57390 - phenylacetyl-CoA(4−)

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ChEBI Name phenylacetyl-CoA(4−)
ChEBI ID CHEBI:57390
ChEBI ASCII Name phenylacetyl-CoA(4-)
Definition Tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C29H38N7O17P3S
Net Charge -4
Average Mass 881.63500
Monoisotopic Mass 881.12797
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)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKey ZIGIFDRJFZYEEQ-CECATXLMSA-J
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
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing phenylacetyl-CoA(4−) (CHEBI:57390) has role human metabolite (CHEBI:77746)
phenylacetyl-CoA(4−) (CHEBI:57390) is a acyl-CoA(4−) (CHEBI:58342)
phenylacetyl-CoA(4−) (CHEBI:57390) is conjugate base of phenylacetyl-CoA (CHEBI:15537)
Incoming phenylacetyl-CoA (CHEBI:15537) is conjugate acid of phenylacetyl-CoA(4−) (CHEBI:57390)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonym Source
phenylacetyl-CoA UniProt
Last Modified
30 January 2015