Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204312
Common Name:	2-Methylpyrogallol sulfate
Systematic Name:	(3-hydroxy-2-methoxy-phenyl) hydrogen sulfate
Synonyms:	2-Methoxyresorcinol 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:	ARLAWMCEVZUXEY-UHFFFAOYSA-N
SMILES:	COc1c(cccc1OS(=O)(=O)O)O
Studies:	-

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External database links:

PubChem CID:	122164840
CHEBI ID:	133548
HMDB ID:	HMDB0240694

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