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CHEBI:87136 - trans-caffeoyl-CoA(4−)

ChEBI IDCHEBI:87136
ChEBI Nametrans-caffeoyl-CoA(4−)
Stars
ASCII Nametrans-caffeoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-trans-caffeoyl-CoA; major species at pH 7.3.
Last Modified9 August 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H38N7O19P3S
Net Charge-4
Average Mass925.653
Monoisotopic Mass925.11780
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)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1
InChIKeyQHRGJMIMHCLHRG-ZSELIEHESA-J
ChEBI Ontology
Outgoing Relation(s)
trans-caffeoyl-CoA(4−) (CHEBI:87136) is a caffeoyl-CoA(4−) (CHEBI:57372)
trans-caffeoyl-CoA(4−) (CHEBI:87136) is conjugate base of trans-caffeoyl-CoA (CHEBI:87449)
Incoming Relation(s)
trans-caffeoyl-CoA (CHEBI:87449) is conjugate acid of trans-caffeoyl-CoA(4−) (CHEBI:87136)
Synonyms  Source
trans-3,4-dihydroxycinnamoyl-coenzyme A(4−)ChEBI
(E)-3,4-dihydroxycinnamoyl-CoA(4−)ChEBI
(E)-caffeoyl-CoA(4−)ChEBI
(E)-3,4-dihydroxycinnamoyl-coenzyme A(4−)ChEBI
trans-3,4-dihydroxycinnamoyl-CoA(4−)ChEBI
(E)-caffeoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(E)-caffeoyl-CoAUniProt
Manual XrefsDatabases
CAFFEOYL-COAMetaCyc