7α-hydroxy-3-oxo-5β-cholanate

Chemical Formula:

C₂₄H₃₇O₄

Molecular Weight:

389.554 Daltons

Monoisotopic Mass:

390.2770097082 Daltons

SMILES:

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

InChI:

1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1

InChIKey:

KNVADAPHVNKTEP-CIGXQKLNSA-M

Databases

MetaCyc: CPD-18825

ChEBI: 87731

PubChem (CID): 20848987

HMDB: HMDB62796

MetaNetX: MNXM29374