Taurodeoxycholic acid

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Systematic / IUPAC Name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-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: Reference9772

Other Names: 2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid;
Ethanesulfonic acid, 2-(((3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl)amino)-

Formula: C26H45NO6S

Class: Endogenous Metabolites

Spectral Data

Taurodeoxycholic 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 2
No. of Spectra 2517
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/27/2023 2:09:54 PM
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Identificators

InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChI Key AWDRATDZQPNJFN-DLYTVZRCSA-N
Canonical SMILES CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
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Other Names 2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid;
Ethanesulfonic acid, 2-(((3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl)amino)-

In Other Databases

PubChem 10594
ChemSpider 10149
ChemIDPlus 000516507
Wikipedia Taurodeoxycholic acid