RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135851
RefMet name	Glycolithocholic acid
Alternative name	Gly-LCA
Systematic name	N-(3alpha-hydroxy-5beta-cholan-24-oyl)-glycine
Synonyms	PubChem Synonyms
Sum Composition	ST 24:1;O3;G	View other entries in RefMet with this sum composition
Exact mass	433.319209 (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	C26H43NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36981 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-1 5H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKey	XBSQTYHEGZTYJE-OETIFKLTSA-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]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)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 Glycolithocholic 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 Glycolithocholic acid
External Links
Pubchem CID	115245
LIPID MAPS	LMST05030009
ChEBI ID	37998
KEGG ID	C15557
HMDB ID	HMDB0000698
Chemspider ID	103116
MetaCyc ID	GLYCOLITHOCHOLATE
Spectral data for Glycolithocholic 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)