3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate

Chemical Formula:

C₂₂H₃₁O₄

Molecular Weight:

359.484 Daltons

Monoisotopic Mass:

360.2300595156 Daltons

SMILES:

CC(C(=O)[O-])[CH]2(CC[CH]3([CH]4(CCC1(=CC(=O)CCC(C)1C(O)(CCC(C)23)4))))

InChI:

1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1

InChIKey:

JHVIIDLZSOMCBJ-MPITXTFFSA-M

Synonyms

3-oxo-9-hydroxy-23,24-bisnorchol-4-en-22-oic acid
9-hydroxy-4-BNC
3-oxo-9-hydroxy-23,24-bisnorchol-4-en-22-oate

Databases

MetaCyc: CPD-13744

ChEBI: 85550

PubChem (CID): 90658865

Seed: cpd24023

MetaNetX: MNXM14614