Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	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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External database links:

PubChem CID:	54693473
CHEMBL ID:	CHEMBL2011961

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