3-oxo-4-pregnene-20-carboxyl-CoA
Chemical Formula:
C43H62N7O18P3S
Molecular Weight:
1089.98 Daltons
Monoisotopic Mass:
1093.3397885728002 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]6(CC[CH]7([CH]5(CCC4(=CC(=O)CCC(C)4[CH]5CCC(C)67))))
InChI:
1S/C43H66N7O18P3S/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/h18,21-23,26-30,33-35,39,53-54H,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/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
InChIKey:
Synonyms
- 4-BNC-CoA
- androst-4-en-3-one-17-propanoyl-CoA
- 3-one-23,24-bisnorchol-4-en-22-yl-CoA
- pregenenone-coA
- 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
Databases
MetaCyc:
CPD-13700
ChEBI:
83792
PubChem (CID):
90658487
Seed:
cpd24006
MetaNetX:
MNXM6835