Metabolomics Structure Database

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:
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Glycine conjugates [ST0503]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms: 32  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 458.59 Å3 molecule-1  
Toplogical Polar Sufrace Area: 106.86 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 4.45  
Molar Refractivity: 123.17  
Fraction sp3 Carbons: 0.92  
sp3 Carbons: 24  


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