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CHEBI:233820 - Benzoylacetic acid CoA

Default Structure
ChEBI IDCHEBI:233820
ChEBI NameBenzoylacetic acid 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.
Last Modified19 May 2026
SubmitterJoanne
DownloadsMolfile
FormulaC30H38N7O18P3S
Net Charge-4
Average Mass909.654
Monoisotopic Mass909.12288
SMILES[H][C@@]1(O)[C@]([H])(OP(=O)([O-])[O-])[C@@]([H])(COP(=O)([O-])OP(=O)([O-])OCC(C)(C)[C@@]([H])(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c2ccccc2)O[C@@]1([H])n1cnc2c(N)ncnc21
InChIInChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1
InChIKeyNHDPIYICCBKNNJ-FUEUKBNZSA-J
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
Benzoylacetic acid CoA (CHEBI:233820) has functional parent (benzyloxy)acetic acid (CHEBI:180539)
Benzoylacetic acid CoA (CHEBI:233820) has functional parent benzoyl-CoA (CHEBI:15515)
Benzoylacetic acid CoA (CHEBI:233820) has functional parent coenzyme A (CHEBI:15346)
Benzoylacetic acid CoA (CHEBI:233820) has functional parent phenylacetic acid (CHEBI:30745)
Benzoylacetic acid CoA (CHEBI:233820) is a benzoyl-CoAs (CHEBI:22736)
Benzoylacetic acid CoA (CHEBI:233820) is a human metabolite (CHEBI:77746)
Benzoylacetic acid CoA (CHEBI:233820) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Citations