Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36978
Common Name:	Glycodeoxycholic acid
Systematic Name:	N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-glycine
RefMet Name:	Glycodeoxycholic acid
Synonyms:	Glycodeoxycholate; deoxycholic acid glycine conjugate; deoxycholylglycine; glycodeoxycholic acid; glycodesoxycholic acid; GDCA [PubChem Synonyms]
Exact Mass:	449.3141 (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:	C26H43NO5
InChIKey:	WVULKSPCQVQLCU-BUXLTGKBSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glycine conjugates [ST0503]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR 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]3C[C@@H]([C@]12C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3035026
LIPID MAPS ID:	LMST05030006
CHEBI ID:	27471
HMDB ID:	HMDB0000631
KEGG ID:	C05464
BMRB ID:	bmse000644
NP-MRD ID(NMR):	NP0002830
Plant Metabolite Hub(Pmhub):	MS000000917

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