3-oxo-23,24-bisnorchol-1,4-dien-22-yl-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-])[CH]5(CC[CH]6([CH]7(CCC4(=CC(=O)C=CC(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/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1

InChIKey:

NNUYEQLFHWCXPC-ZKTJOKCMSA-J

Synonyms

1,4-BNC-CoA
3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA

Databases

MetaCyc: CPD-13739

ChEBI: 83793

PubChem (CID): 90658772

Seed: cpd24019

MetaNetX: MNXM10074