Taurolithocholic acid 3-sulfate

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Systematic / IUPAC Name: 2-{[(3α,5β)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid

ID: Reference1399

Other Names: 2-[(24-Oxo-3α-sulfooxy-5β-cholan-24-yl)amino]ethanesulfonic acid;
3α-Sulfatolithocholyltaurine

Formula: C26H45NO8S2

Class: Endogenous Metabolites

Spectral Data

Taurolithocholic acid 3-sulfate 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
No. of Spectral Trees 1
No. of Spectra 139
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 12/3/2014 2:56:20 PM
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Identificators

InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChI Key HSNPMXROZIQAQD-GBURMNQMSA-N
Canonical SMILES
CAS 15324659
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Other Names 2-[(24-Oxo-3α-sulfooxy-5β-cholan-24-yl)amino]ethanesulfonic acid;
3α-Sulfatolithocholyltaurine

In Other Databases

ChemSpider 389078
ChEBI CHEBI:17864
HMDb HMDB02580
PubChem 440071
KEGG C03642
ChEMBL CHEMBL270493