Taurochenodeoxycholic acid

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Systematic / IUPAC Name: 2-({(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]pentanoyl}amino)ethanesulfonic acid

ID: Reference1398

Other Names: 2-[(3α,7α-Dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid;
12-Deoxycholyltaurine;
12-Desoxycholyltaurine;
Chenodeoxycholyltaurine;
Chenodeoxycholoyltaurine

Formula: C26H45NO6S

Class: Endogenous Metabolites

Spectral Data

Taurochenodeoxycholic 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 Elite; Orbitrap Fusion with FAIMS
No. of Spectral Trees 3
No. of Spectra 2280
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 6/25/2020 9:25:19 AM
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Identificators

InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChI Key BHTRKEVKTKCXOH-BJLOMENOSA-N
Canonical SMILES
CAS 516358
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Other Names 2-[(3α,7α-Dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid;
12-Deoxycholyltaurine;
12-Desoxycholyltaurine;
Chenodeoxycholyltaurine;
Chenodeoxycholoyltaurine

In Other Databases

PubChem 387316
KEGG C05465
HMDb HMDB00951
Wikipedia Taurochenodeoxycholic_acid
ChEBI CHEBI:16525
ChemSpider 343282
ChEMBL CHEMBL185878