Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05040001
Common NameTaurocholic acid (W)
Systematic NameN-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine
SynonymsTaurocholic Acid
Exact Mass
515.2917 (neutral)    Calculate m/z:
FormulaC26H45NO7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassTaurine conjugates [ST0504]
AbbrevST 24:1;O5;T
PubChem CID6675
KEGG IDC05122
HMDB IDHMDB0000036
CHEBI ID28865
SWISSLIPIDS IDSLM:000485655
CAYMAN ID31374
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-N  Show lipids differing only in stereochemistry/bond geometry
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
Click to highlight InChI
SMILES
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(NCCS(O)(=O)=O)=O)CC[C@@]21[H])[H]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume		497.32Topological Polar
Surface Area		144.16Hydrogen
Bond Donors		5Hydrogen
Bond Acceptors		7
 logP5.05Molar
Refractivity		134.25