Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37084
Common Name:	D-Glucose
Systematic Name:	(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
RefMet Name:	Glucose
Synonyms:	[PubChem Synonyms]
Exact Mass:	180.0634 (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:	C6H12O6
InChIKey:	WQZGKKKJIJFFOK-GASJEMHNSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@@H]([C@H](C(O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5793
CHEBI ID:	4167
HMDB ID:	HMDB0304632
KEGG ID:	C00031
Chemspider ID:	5589
METLIN ID:	133
NP-MRD ID(NMR):	NP0000072
EPA CompTox DB:	DTXCID40202844
Plant Metabolite Hub(Pmhub):	MS000002002

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