Tauroursodeoxycholic acid

enlarge

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

ID: Reference9838

Other Names: TUDA;
TUDCA;
N-Ursodeoxycholoyltaurine;
Sodium tauroursodeoxycholate;
Taurolite ; more

Formula: C26H45NO6S

Class: Endogenous Metabolites

Spectral Data

Tauroursodeoxycholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 453
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 7/23/2020 8:58:33 AM
View Mass Spec Data > >

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-LBSADWJPSA-N
Canonical SMILES CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
CAS 14605222
Splash
Other Names TUDA;
TUDCA;
N-Ursodeoxycholoyltaurine;
Sodium tauroursodeoxycholate;
Taurolite;
Tauroursodeoxycholate;
Tauroursodesoxycholic acid;
Tauroursodiol;
Ursodeoxycholyltaurine;
2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid;
2-[(3α,7β-Dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid;
2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7} 0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid;
2-[[(4R)-4-[(3R,5S,7S,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]-1-oxopentyl]amino]ethanesulfonic acid;
2-[[(4R)-4-[(3R,5S,7S,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;
2-{[(3α,5β,7α,8α,14β,17α)-3,7-Dihydroxy-24-oxocholan-24-Yl]amino}ethanesulfonic acid;
2-{[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid;
3α,7β-Dihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide;
3α,7β-Dihydroxy-5β-cholanoyltaurine;
N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)taurine;
UR-906

In Other Databases

Wikipedia Tauroursodeoxycholic_acid
ChemSpider 8024531
PubChem 9848818
KEGG C16868
DrugBank DB08834; DB08834
ChEBI CHEBI:80774
ChEMBL CHEMBL272427