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CHEBI:85675 - 3-phenylpropanoyl-CoA

ChEBI IDCHEBI:85675
ChEBI Name3-phenylpropanoyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid.
Last Modified4 June 2015
SubmitterAnne Morgat
DownloadsMolfile
FormulaC30H44N7O17P3S
Net Charge0
Average Mass899.703
Monoisotopic Mass899.17272
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)CCc1ccccc1
InChIInChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
InChIKeyHYSDRCZPYSOWME-FUEUKBNZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-phenylpropanoyl-CoA (CHEBI:85675) has functional parent 3-phenylpropionic acid (CHEBI:28631)
3-phenylpropanoyl-CoA (CHEBI:85675) is a acyl-CoA (CHEBI:17984)
3-phenylpropanoyl-CoA (CHEBI:85675) is conjugate acid of 3-phenylpropanoyl-CoA(4−) (CHEBI:85676)
Incoming Relation(s)
3-phenylpropanoyl-CoA(4−) (CHEBI:85676) is conjugate base of 3-phenylpropanoyl-CoA (CHEBI:85675)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}
Synonyms  Source
dihydrocinnamoyl-CoASUBMITTER
3-phenylpropionyl-CoASUBMITTER
Phenylpropionyl-coenzyme AChemIDplus
3-phenylpropionyl-coenzyme AChEBI
dihydrocinnamoyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-503MetaCyc
Registry NumbersSources
Reaxys:21852894Reaxys
CAS:117411-09-3ChemIDplus
Citations