RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135803
RefMet name	Chenodeoxycholic acid
Systematic name	3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
Synonyms	PubChem Synonyms
Sum Composition	ST 24:1;O4	View other entries in RefMet with this sum composition
Exact mass	392.292660 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H40O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36274 (Download molfile/View MW Metabolite Database details)
InChI	InChI=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
InChIKey	RUDATBOHQWOJDD-BSWAIDMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[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 Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C24 bile acids
Distribution of Chenodeoxycholic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Chenodeoxycholic acid
External Links
Pubchem CID	10133
LIPID MAPS	LMST04010032
ChEBI ID	16755
KEGG ID	C02528
HMDB ID	HMDB0000518
Chemspider ID	9728
MetaCyc ID	CPD-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 level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Chenodeoxycholic acid

Rxn ID	KEGG Reaction	Enzyme
R03974	Chenodeoxycholate + CoA <=> Chenodeoxycholoyl-CoA + H2O	chenodeoxycholoyl-CoA hydrolase
R08743	Chenodeoxycholoyl-CoA + AMP + Diphosphate <=> Chenodeoxycholate + CoA + ATP	chenodeoxycholate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Chenodeoxycholic acid

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	2