Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52747
Common Name:	Methyl alpha-D-glucopyranoside
Systematic Name:	methyl alpha-D-glucopyranoside
Synonyms:	1-O-methyl-alpha-D-glucopyranose; 1-O-methyl-alpha-D-glucopyranoside; 1-O-methyl-alpha-D-glucoside; Me alpha-Glc; Methyl alpha-D-glucoside; Methyl hexopyranoside; alpha-D-methyl glucoside; alpha-Methyl D-glucose ether; alpha-Methyl-D-glucoside; alpha-Methylglucoside [PubChem Synonyms]
Exact Mass:	194.0790 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C7H14O6
InChIKey:	HOVAGTYPODGVJG-ZFYZTMLRSA-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]
Massbank MS spectra:	View MS spectra
SMILES:	CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	64947
CHEBI ID:	320061
MetaCyc ID:	CPD-3582
EPA CompTox DB:	DTXCID20209412

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	170.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.45 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	-0.85
Molar Refractivity:	43.83
Fraction sp3 Carbons:	1.00
sp3 Carbons:	7

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