3-oxo-4,17-pregnadiene-20-carboxyl-CoA

Chemical Formula:

C₄₃H₆₀N₇O₁₈P₃S

Molecular Weight:

1087.964 Daltons

Monoisotopic Mass:

1091.3241385086 Daltons

SMILES:

CC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=C5(CC[CH]6([CH]7(CCC4(=CC(=O)CCC(C)4[CH](CCC(C)56)7))))

InChI:

1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b27-23+/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1

InChIKey:

UCGYLLKGKGOQIG-WHXJPRLZSA-J

Synonyms

3-oxo-23,24-bisnorchol-4,17(20)-dien-22-oyl-CoA

Databases

MetaCyc: CPD-13751

PubChem (CID): 90657471

Seed: cpd24025

MetaNetX: MNXM164257