RefMet Compound Details

MW structure36987 (View MW Metabolite Database details)
RefMet nameTaurocholic acid
Systematic nameN-(3alpha,7alpha,12alpha-trihydroxy-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](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 24:1;O5;T View other entries in RefMet with this sum composition
Exact mass515.291676 (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
FormulaC26H45NO7SView other entries in RefMet with this formula
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID6675
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Taurocholic acid

Rxn IDKEGG ReactionEnzyme
R03720 Choloyl-CoA + Taurine <=> CoA + TaurocholateCholoyl-CoA:glycine N-choloyltransferase

Table of KEGG human pathways containing Taurocholic acid

Pathway IDHuman Pathway# of reactions
hsa00120 Primary bile acid biosynthesis 1
hsa00430 Taurine and hypotaurine metabolism 1