RefMet Compound Details

MW structure36274 (View MW Metabolite Database details)
RefMet nameChenodeoxycholic acid
Systematic name3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
SMILESC[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O
Sum CompositionST 24:1;O4 View other entries in RefMet with this sum composition
Exact mass392.292660 (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
FormulaC24H40O4View other entries in RefMet with this formula
InChIInChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,
1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyRUDATBOHQWOJDD-BSWAIDMHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 bile acids
Pubchem CID10133
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 Chenodeoxycholic acid

Rxn IDKEGG ReactionEnzyme
R03974 Chenodeoxycholate + CoA <=> Chenodeoxycholoyl-CoA + H2Ochenodeoxycholoyl-CoA hydrolase
R08743 Chenodeoxycholoyl-CoA + AMP + Diphosphate <=> Chenodeoxycholate + CoA + ATPchenodeoxycholate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Chenodeoxycholic acid

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