Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206816
Common Name:	Maltol sulfate
Systematic Name:	(2-methyl-4-oxo-pyran-3-yl) hydrogen sulfate
Synonyms:	3-Hydroxy-2-methyl-4-pyrone sulfate [PubChem Synonyms]
Exact Mass:	205.9885 (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:	C6H6O6S
InChIKey:	PVWYGTJERKKPRW-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfuric acids and derivatives
ClassyFire subclass:	Arylsulfates
ClassyFire direct parent:	Arylsulfates
SMILES:	Cc1c(c(=O)cco1)OS(=O)(=O)O
Studies:	-

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Calculated physicochemical properties:

No data available

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