Metabolomics Structure Database

MW REGNO: 71584
Common Name:Sophorose
Systematic Name:2-O-beta-D-Glucopyranosyl-alpha-D-glucopyranose
RefMet Name:Sophorose
Synonyms:(2S,3R,4S,5S,6R)-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol [PubChem Synonyms]
Exact Mass:
342.1162 (neutral)    Calculate m/z:
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:O-glycosyl compounds [C0002207]
MoNA MS spectra:View MS spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:88719
MetaCyc ID:CPD-13242

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 288.13 Å3 molecule-1  
Toplogical Polar Sufrace Area: 193.67 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 11  
logP: -1.96  
Molar Refractivity: 74.72  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 12  


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