Metabolomics Structure Database

 
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:
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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Calculated physicochemical properties (?):

Heavy Atoms: 31  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 449.80 Å3 molecule-1  
Toplogical Polar Sufrace Area: 86.63 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 5.19  
Molar Refractivity: 121.27  
Fraction sp3 Carbons: 0.92  
sp3 Carbons: 24  

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

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