Structure database (LMSD)
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  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]
PubChem CID6675
KEGG IDC05122
HMDB IDHMDB0000036
CHEBI ID28865
SWISSLIPIDS IDSLM:000485655
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
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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])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(NCCS(O)(=O)=O)=O)CC[C@@]21[H])[H]
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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