Chenodeoxycholic acid

enlarge

Systematic / IUPAC Name: (4R)-4-[(3R,5S,7R,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: Reference9830

Other Names: AA-4374

Formula: C24H40O4

Class: Endogenous Metabolites

Spectral Data

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

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion with FAIMS ; Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 3
No. of Spectra 1484
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 7/23/2026 8:50:58 AM
View Mass Spec Data > >

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-BSWAIDMHSA-N
Canonical SMILES C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCC(O)=O)([H])C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC1
CAS 474259
Splash
Other Names AA-4374

In Other Databases

KEGG C02528
HMDb HMDB0000518; HMDB0000518; HMDB0000518
ChEMBL CHEMBL240597
ChemSpider 9728
PubChem 10133; 10133
Wikipedia Chenodeoxycholic acid
ChEBI CHEBI:16755
DrugBank DB06777; DB06777