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

ChEBI IDCHEBI:71211
ChEBI Name(4-coumaroyl)acetyl-CoA(4−)
Stars
ASCII Name(4-coumaroyl)acetyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3.
Last Modified21 November 2012
SubmitterKAX
DownloadsMolfile
FormulaC32H40N7O19P3S
Net Charge-4
Average Mass951.691
Monoisotopic Mass951.13345
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)CC(=O)C=Cc1ccc(O)cc1
InChIInChI=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
InChIKeyFZWJGTSJBJBNKS-GRBGHKMPSA-J
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
(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  Source
p-coumaroyldiketide-CoASUBMITTER
(4-coumaroyl)acetyl-coenzyme A(4−)ChEBI
p-coumaroyldiketide-coenzyme AMetaCyc
UniProt Name  Source
(4-coumaroyl)acetyl-CoAUniProt
Manual XrefsDatabases
CPD-12184MetaCyc
Citations