Metabolomics Structure Database

 
MW REGNO: 53532
Common Name:Digitalose
Systematic Name:6-deoxy-3-O-methyl-D-galactose
RefMet Name:Digitalose
Synonyms:Digitalose; beta-D-Digitalopyranose [PubChem Synonyms]
Exact Mass:
178.0841 (neutral)    Calculate m/z:
Formula:C7H14O5
InChIKey:MPQBLCRFUYGBHE-JRTVQGFMSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Medium-chain aldehydes [C0002229]
SMILES:C[C@H]([C@@H]([C@@H]([C@H](C=O)O)OC)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:192798
CHEBI ID:10368

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 170.97 Å3 molecule-1  
Toplogical Polar Sufrace Area: 86.99 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: -0.55  
Molar Refractivity: 42.60  
Fraction sp3 Carbons: 0.86  
sp3 Carbons: 6  

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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