RefMet Compound Details

MW structure36998 (View MW Metabolite Database details)
RefMet nameTauroursodeoxycholic acid
Systematic nameN-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass499.296761 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC26H45NO6SView other entries in RefMet with this formula
InChIInChI=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
InChIKeyBHTRKEVKTKCXOH-LBSADWJPSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID9848818
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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