Metabolomics Structure Database

 
MW REGNO: 50408
Common Name:Vicianose
Systematic Name:alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose
RefMet Name:Vicianose
Synonyms:6-O-alpha-L-arabinopyranosyl-D-glucopyranose; vicianose [PubChem Synonyms]
Exact Mass:
312.1056 (neutral)    Calculate m/z:
Formula:C11H20O10
InChIKey:QYNRIDLOTGRNML-ULAALWPKSA-N
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]
SMILES:C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H](C(O)O1)O)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439537
CHEBI ID:16177
HMDB ID:HMDB0029897
MetaCyc ID:VICIANOSE
EPA CompTox DB:DTXCID60964033

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 262.04 Å3 molecule-1  
Toplogical Polar Sufrace Area: 173.44 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 10  
logP: -1.61  
Molar Refractivity: 68.20  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 11  

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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