Chenodeoxycholic Acid

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Systematic / IUPAC Name: 3α,7α-Dihydroxy-5β-cholan-24-oic acid

ID: Reference9830

Other Names: Anthropodeoxycholic Acid;
CDCA;
Fluibil;
Hekbilin;
Kebilis

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.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 149
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 7/9/2020 7:06:51 AM
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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-LIPUCWBFSA-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
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Other Names Anthropodeoxycholic Acid;
CDCA;
Fluibil;
Hekbilin;
Kebilis

In Other Databases

ChemSpider 26054188
PubChem 20849249