Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36981
Common Name:	Glycolithocholic acid
Systematic Name:	N-(3alpha-hydroxy-5beta-cholan-24-oyl)-glycine
RefMet Name:	Glycolithocholic acid
Synonyms:	Lithocholic acid glycine conjugate; Lithocholylglycine; GLCA [PubChem Synonyms]
Exact Mass:	433.3192 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H43NO4
InChIKey:	XBSQTYHEGZTYJE-OETIFKLTSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glycine conjugates [ST0503]
MoNA MS spectra:	View MS spectra
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	115245
LIPID MAPS ID:	LMST05030009
CHEBI ID:	37998
HMDB ID:	HMDB0000698
KEGG ID:	C15557
Chemspider ID:	103116
METLIN ID:	5666
MetaCyc ID:	GLYCOLITHOCHOLATE
Plant Metabolite Hub(Pmhub):	MS000013735

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y