CHEBI:57372 - caffeoyl-CoA(4−)

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ChEBI Name caffeoyl-CoA(4−)
ChEBI ID CHEBI:57372
ChEBI ASCII Name caffeoyl-CoA(4-)
Definition Tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H38N7O19P3S
Net Charge -4
Average Mass 925.64500
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/t19-,23-,24-,25+,29-/m1/s1
InChIKey QHRGJMIMHCLHRG-FUEUKBNZSA-J
SMILES [H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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)c1ccc(O)c(O)c1
ChEBI Ontology
Outgoing caffeoyl-CoA(4−) (CHEBI:57372) is a acyl-CoA(4−) (CHEBI:58342)
caffeoyl-CoA(4−) (CHEBI:57372) is conjugate base of caffeoyl-CoA (CHEBI:15518)
Incoming trans-caffeoyl-CoA(4−) (CHEBI:87136) is a caffeoyl-CoA(4−) (CHEBI:57372)
caffeoyl-CoA (CHEBI:15518) is conjugate acid of caffeoyl-CoA(4−) (CHEBI:57372)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
caffeoyl-CoA UniProt
Last Modified
22 February 2011