17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA

Chemical Formula:

C₄₃H₆₂N₇O₁₉P₃S

Molecular Weight:

1105.98 Daltons

Monoisotopic Mass:

1109.3347031949002 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-])C6(O)(CC[CH]7([CH]5(CCC4(=CC(=O)CCC(C)4[CH]5CCC(C)67))))

InChI:

1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43+/m1/s1

InChIKey:

UDFHRLPTSACVPG-MAONIQODSA-J

Synonyms

3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA

Databases

MetaCyc: CPD-13752

PubChem (CID): 102515178

MetaNetX: MNXM164066