trans-caffeoyl-CoA

<i>trans</i>-caffeoyl-CoA




Chemical Formula:
C30H38N7O19P3S
Molecular Weight:
925.647 Daltons
Monoisotopic Mass:
929.1469024244999 Daltons
SMILES:
CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC1(=CC=C(O)C(=C1)O))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]
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

Synonyms
  • 3,4-dihydroxyacryloyl-CoA

Databases
MetaCyc:  CAFFEOYL-COA
ChEBI:  57372
PubChem (CID):  45266599
KEGG:  C00323
Seed:  cpd00270
MetaNetX:  MNXM443