12-Ketochenodeoxycholic acid

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

ID: Reference14104

Other Names: 3,7-Dihydroxy-12-oxocholanoic acid;
AA-2817

Formula: C24H38O5

Class: Steroids/Vitamins/Hormones Endogenous Metabolites

Spectral Data

12-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 1
No. of Spectra 1220
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/29/2026 8:57:15 AM
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Identificators

InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChI Key MIHNUBCEFJLAGN-DMMBONCOSA-N
Canonical SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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Other Names 3,7-Dihydroxy-12-oxocholanoic acid;
AA-2817

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