Taurocholic acid

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Systematic / IUPAC Name: 2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

ID: Reference923

Other Names: 3α,7α,12α-Trihydroxy-5β-cholanic acid 24-taurine;
Ethanesulfonic acid, 2-(((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-;
2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid;
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-;
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide ; more

Formula: C26H45NO7S

Class: Endogenous Metabolites

Spectral Data

Taurocholic 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 Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 71
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/31/2015 9:59:43 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChI Key WBWWGRHZICKQGZ-HZAMXZRMSA-N
Canonical SMILES
CAS 81243
Splash
Other Names 3α,7α,12α-Trihydroxy-5β-cholanic acid 24-taurine;
Ethanesulfonic acid, 2-(((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-;
2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid;
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-;
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide;
N-(3α,7α,12α-Trihydroxy-5β-cholan-24-oyl)-taurine;
Taurocholic acid;
Taurocholate;
Cholyltaurine;
Cholaic acid;
N-Choloyltaurine;
Taurine, N-choloyl-

In Other Databases

KEGG C05122
Wikipedia Taurocholic acid
HMDb HMDB00036
PubChem 6675
ChEBI CHEBI:28865
LipidsMAPs LMST05040001
ChEMBL CHEMBL224867
ChemSpider 6423
ChemIDPlus 000081243