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
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12
H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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
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