RefMet Compound Details

MW structure36243 (View MW Metabolite Database details)
RefMet nameCholic acid
Systematic name3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oic acid
SMILESC[C@H](CCC(=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 View other entries in RefMet with this sum composition
Exact mass408.287575 (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
FormulaC24H40O5View other entries in RefMet with this formula
InChIKeyBHQCQFFYRZLCQQ-OELDTZBJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID221493
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Cholic acid

Rxn IDKEGG ReactionEnzyme
R02794 ATP + Cholic acid + CoA <=> AMP + Diphosphate + Choloyl-CoACholate:CoA ligase (AMP-forming)
R07296 Choloyl-CoA + H2O <=> Cholic acid + CoAcholoyl-CoA hydrolase

Table of KEGG human pathways containing Cholic acid

Pathway IDHuman Pathway# of reactions
hsa00120 Primary bile acid biosynthesis 2