CHEBI:85675 - 3-phenylpropanoyl-CoA

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ChEBI Name 3-phenylpropanoyl-CoA
ChEBI ID CHEBI:85675
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
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Formula C30H44N7O17P3S
Net Charge 0
Average Mass 899.69300
Monoisotopic Mass 899.17273
InChI InChI=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
InChIKey HYSDRCZPYSOWME-FUEUKBNZSA-N
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)CCc1ccccc1
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
3-phenylpropionyl-CoA SUBMITTER
3-phenylpropionyl-coenzyme A ChEBI
dihydrocinnamoyl-CoA SUBMITTER
dihydrocinnamoyl-coenzyme A ChEBI
Phenylpropionyl-coenzyme A ChemIDplus
Manual Xref Database
CPD-503 MetaCyc
View more database links
Registry Numbers Types Sources
117411-09-3 CAS Registry Number ChemIDplus
21852894 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
20184857 PubMed citation Europe PMC
22587726 PubMed citation Europe PMC
Last Modified
04 June 2015