9α-hydroxy-androst-4-en-3-one-17-propanoyl-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-])[CH]5(CC[CH]6([CH]7(CCC4(=CC(=O)CCC(C)4C(O)(CCC(C)56)7))))

InChI:

1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)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+/m0/s1

InChIKey:

BTANWBCJTFWTDB-ISEMAQJJSA-J

Synonyms

9α-hydroxy-4-BNC-CoA
9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-CoA

Databases

MetaCyc: CPD-13742

ChEBI: 85548

PubChem (CID): 90659333

Seed: cpd24021

MetaNetX: MNXM15119