7-oxolithocholate

Chemical Formula:

C₂₄H₃₇O₄

Molecular Weight:

389.554 Daltons

Monoisotopic Mass:

390.2770097082 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(C(=O)C[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-]

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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

InChIKey:

DXOCDBGWDZAYRQ-AURDAFMXSA-M

Synonyms

7-ketolithocholate
3α-hydroxy-7-oxo-5β-cholan-24-oate
7-oxo-3α-hydroxy-5β-cholan-24-oate

Databases

MetaCyc: CPD-17275

PubChem (CID): 20848976

ChemSpider: 17215957

HMDB: HMDB00467

ChEBI: 78605

MetaNetX: MNXM65054