3-oxo-3-phenylpropanoyl-CoA

3-oxo-3-phenylpropanoyl-CoA




Chemical Formula:
C30H38N7O18P3S
Molecular Weight:
909.648 Daltons
Monoisotopic Mass:
913.1519878024 Daltons
SMILES:
CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C1(=CC=CC=C1))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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1
InChIKey:
NHDPIYICCBKNNJ-FUEUKBNZSA-J

Synonyms
  • benzoyl-acetyl-CoA
  • oxocinnamoyl-CoA
  • 3-keto-3-phenylpropionyl-CoA
  • β-oxophenyl-propionyl-CoA
  • 3-oxo-3-phenylpropionyl-coenzyme A
  • 3-oxo-3-phenylpropionyl-CoA

Databases
MetaCyc:  CPD-514
MetaboLights:  MTBLC27388
KEGG:  C07118
ChEBI:  27388
PubChem (CID):  25203310
Seed:  cpd04390
MetaNetX:  MNXM3920