7-Ketochenodeoxycholic acid

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

ID: Reference14056

Other Names: 7-Ketochenodeoxycholate;
(3α,5β,17ξ,20S)-3-Hydroxy-7-oxocholan-24-oic acid;
AA-2804

Formula: C24H38O4

Class: Steroids/Vitamins/Hormones Endogenous Metabolites

Spectral Data

7-Ketochenodeoxycholic 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 2
No. of Spectra 2356
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 9/4/2026 9:22:07 AM
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Identificators

InChI 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)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1
InChI Key DXOCDBGWDZAYRQ-QPVZPPSOSA-N
Canonical SMILES C[C@@H](CCC(=O)O)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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Other Names 7-Ketochenodeoxycholate;
(3α,5β,17ξ,20S)-3-Hydroxy-7-oxocholan-24-oic acid;
AA-2804

In Other Databases

PubChem 53477693
ChemSpider 59651435
HMDb HMDB0000467; HMDB00467