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](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]
3O
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
InChIInChI=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/h
15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
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)
Human quantitationView measurements in targeted assays on human samples

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
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