Metabolomics Structure Database

 
MW REGNO: 126144
Common Name:2-O-Alpha-D-Glucopyranosyl-L-Ascorbic Acid
Systematic Name:(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
Synonyms: [PubChem Synonyms]
Exact Mass:
338.0849 (neutral)    Calculate m/z:
Formula:C12H18O11
InChIKey:MLSJBGYKDYSOAE-DCWMUDTNSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
ClassyFire class:Fatty Acyls [C0003909]
ClassyFire subclass:Fatty acyl glycosides [C0001766]
ClassyFire direct parent:Fatty acyl glycosides of mono- and disaccharides [C0003861]
SMILES:C([C@@H]([C@@H]1C(=C(C(=O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
Studies:Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 282.85 Å3 molecule-1  
Toplogical Polar Sufrace Area: 190.51 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 11  
logP: -1.57  
Molar Refractivity: 72.04  
Fraction sp3 Carbons: 0.75  
sp3 Carbons: 9  

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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