Structure database (LMSD)

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LM IDLMST05040015
Common NameTauroursodeoxycholic acid (W)
Systematic NameN-(3α,7β-dihydroxy-5β-cholan-24-oyl)-taurine
SynonymsTauroursodeoxycholate
Exact Mass
499.2968 (neutral)    Calculate m/z:
FormulaC26H45NO6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassTaurine conjugates [ST0504]
AbbrevST 24:1;O4;T
PubChem CID9848818
KEGG IDC16868
HMDB IDHMDB00874
CHEBI ID80774
CAYMAN ID20277
InChIKeyBHTRKEVKTKCXOH-LBSADWJPSA-N  Show lipids differing only in stereochemistry/bond geometry
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
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SMILES
[C@]12([C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
488.53Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP5.79Molar
Refractivity
132.35