Isoursodeoxycholic acid

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Systematic / IUPAC Name: (4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

ID: Reference14060

Other Names: AA-2680

Formula: C24H40O4

Class: Therapeutics/Prescription Drugs Steroids/Vitamins/Hormones Endogenous Metabolites

Spectral Data

Isoursodeoxycholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 315
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 9/21/2026 1:13:29 PM
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Identificators

InChI 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)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChI Key RUDATBOHQWOJDD-DNMBCGTGSA-N
Canonical SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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Other Names AA-2680

In Other Databases

HMDb HMDB0000686; HMDB0000686; HMDB0000686
KEGG C17662
ChEMBL CHEMBL1233687
ChEBI CHEBI:43419
ChemSpider 113205
PubChem 127601