CHEBI:87136 - trans-caffeoyl-CoA(4−)

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ChEBI Name trans-caffeoyl-CoA(4−)
ChEBI ID CHEBI:87136
ChEBI ASCII Name trans-caffeoyl-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-trans-caffeoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C30H38N7O19P3S
Net Charge -4
Average Mass 925.64700
Monoisotopic Mass 925.116
InChI InChI=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
InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-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)\C=C\c1ccc(O)c(O)c1
ChEBI Ontology
Outgoing 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 trans-caffeoyl-CoA (CHEBI:87449) is conjugate acid of trans-caffeoyl-CoA(4−) (CHEBI:87136)
Synonyms Sources
(E)-3,4-dihydroxycinnamoyl-CoA(4−) ChEBI
(E)-3,4-dihydroxycinnamoyl-coenzyme A(4−) ChEBI
(E)-caffeoyl-CoA(4−) ChEBI
(E)-caffeoyl-coenzyme A(4−) ChEBI
trans-3,4-dihydroxycinnamoyl-CoA(4−) ChEBI
trans-3,4-dihydroxycinnamoyl-coenzyme A(4−) ChEBI
trans-caffeoyl-CoA UniProt
trans-caffeoyl-coenzyme A(4−) ChEBI
Manual Xref Database
CAFFEOYL-COA MetaCyc
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Last Modified
11 August 2015