ursodeoxycholate

Chemical Formula:

C₂₄H₃₉O₄

Molecular Weight:

391.57 Daltons

Monoisotopic Mass:

392.2926597724 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/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

InChIKey:

RUDATBOHQWOJDD-UZVSRGJWSA-M

Synonyms

ursodeoxycholic acid
3α,7β-dihydroxy-5β-cholan-24-oate

Databases

MetaCyc: CPD-10534

RefMet: Ursodeoxycholic acid

ChEBI: 78604

PubChem (CID): 11870240 31401

HMDB: HMDB00946

LIPID MAPS: LMST04010033

DRUGBANK: DB01586

ChemSpider: 29131

KEGG: C07880

Seed: cpd04945

MetaNetX: MNXM146506