RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135803
RefMet nameChenodeoxycholic acid
Systematic name3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
SynonymsPubChem Synonyms
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
Molecular descriptors
Molfile36274 (Download molfile/View MW Metabolite Database details)
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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Distribution of Chenodeoxycholic acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Chenodeoxycholic acid
External Links
Pubchem CID10133
LIPID MAPSLMST04010032
ChEBI ID16755
KEGG IDC02528
HMDB IDHMDB0000518
Chemspider ID9728
MetaCyc IDCPD-15189
Spectral data for Chenodeoxycholic acid standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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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