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CHEBI:57390 - phenylacetyl-CoA(4−)

ChEBI IDCHEBI:57390
ChEBI Namephenylacetyl-CoA(4−)
Stars
ASCII Namephenylacetyl-CoA(4-)
DefinitionTetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified9 June 2021
DownloadsMolfile
FormulaC29H38N7O17P3S
Net Charge-4
Average Mass881.644
Monoisotopic Mass881.12797
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)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKeyZIGIFDRJFZYEEQ-CECATXLMSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
3-hydroxyphenylacetyl-CoA(4−) (CHEBI:189556) has functional parent phenylacetyl-CoA(4−) (CHEBI:57390)
3,4-dihydroxyphenylacetyl-CoA(4−) (CHEBI:189558) has functional parent phenylacetyl-CoA(4−) (CHEBI:57390)
4-hydroxyphenylacetyl-CoA(4−) (CHEBI:189557) has functional parent phenylacetyl-CoA(4−) (CHEBI:57390)
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}
Synonyms  Source
phenylacetyl-CoA tetraanionChEBI
phenylacetyl-Coenzyme A(4−)ChEBI
UniProt Name  Source
phenylacetyl-CoAUniProt
Manual XrefsDatabases
CPD-207MetaCyc