Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49900
Common Name:	2-deoxy-D-glucose
Systematic Name:	(4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
RefMet Name:	2-Deoxy-glucose
Synonyms:	(4R,5S,6R)-6-methyloltetrahydropyran-2,4,5-triol [PubChem Synonyms]
Exact Mass:	164.0700 (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:	C6H12O5
InChIKey:	PMMURAAUARKVCB-CERMHHMHSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Hexoses [C0001498]
Massbank MS spectra:	View MS spectra
SMILES:	C1[C@H]([C@@H]([C@@H](CO)OC1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439268
CHEBI ID:	84755
HMDB ID:	HMDB0062477
KEGG ID:	C00586
Plant Metabolite Hub(Pmhub):	MS000015924

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