RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135850
RefMet name	Glycochenodeoxycholic acid
Alternative name	Gly-CDCA
Systematic name	N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine
Synonyms	PubChem Synonyms
Sum Composition	ST 24:1;O4;G	View other entries in RefMet with this sum composition
Exact mass	449.314124 (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	C26H43NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36980 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,2 8-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey	GHCZAUBVMUEKKP-GYPHWSFCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](CCC(=O)NCC(=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 Glycochenodeoxycholic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Glycochenodeoxycholic acid
External Links
Pubchem CID	12544
LIPID MAPS	LMST05030008
ChEBI ID	36274
KEGG ID	C05466
HMDB ID	HMDB0000637
Spectral data for Glycochenodeoxycholic acid standards
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 Glycochenodeoxycholic acid

Rxn ID	KEGG Reaction	Enzyme
R08744	Chenodeoxycholoyl-CoA + Glycine <=> Glycochenodeoxycholate + CoA	3alpha,7alpha-dihydroxy-5beta-cholanoyl-CoA:glycine N-choloyltransferase

Table of KEGG human pathways containing Glycochenodeoxycholic acid

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	1