CHEBI:71211 - (4-coumaroyl)acetyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (4-coumaroyl)acetyl-CoA(4−)
ChEBI ID CHEBI:71211
ChEBI ASCII Name (4-coumaroyl)acetyl-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C32H40N7O19P3S
Net Charge -4
Average Mass 951.68200
Monoisotopic Mass 951.13345
InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t21-,25-,26-,27+,31-/m1/s1
InChIKey FZWJGTSJBJBNKS-GRBGHKMPSA-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)CC(=O)C=Cc1ccc(O)cc1
ChEBI Ontology
Outgoing (4-coumaroyl)acetyl-CoA(4−) (CHEBI:71211) is a acyl-CoA(4−) (CHEBI:58342)
(4-coumaroyl)acetyl-CoA(4−) (CHEBI:71211) is conjugate base of (4-coumaroyl)acetyl-CoA (CHEBI:71215)
Incoming (4-coumaroyl)acetyl-CoA (CHEBI:71215) is conjugate acid of (4-coumaroyl)acetyl-CoA(4−) (CHEBI:71211)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
(4-coumaroyl)acetyl-CoA UniProt
(4-coumaroyl)acetyl-coenzyme A(4−) ChEBI
p-coumaroyldiketide-CoA SUBMITTER
p-coumaroyldiketide-coenzyme A MetaCyc
Manual Xref Database
CPD-12184 MetaCyc
View more database links
Citation Type Source
21117241 PubMed citation SUBMITTER
Last Modified
21 November 2012