Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204356
Common Name:	1-Methylpyrogallol 2-sulfate
Systematic Name:	(2-hydroxy-6-methoxy-phenyl) hydrogen sulfate
RefMet Name:	1-Methylpyrogallol 2-sulfate
Synonyms:	1-Methylpyrogallol 2-O-sulfate [PubChem Synonyms]
Exact Mass:	220.0042 (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:	C7H8O6S
InChIKey:	DIWVSUYQBQOOTK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire subclass:	Benzenes
ClassyFire direct parent:	Benzenetriols
SMILES:	COc1cccc(c1OS(=O)(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	122397220
HMDB ID:	HMDB0240699

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