Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199691
Common Name:	Methyl-4-hydroxybenzoate sulfate
Systematic Name:	methyl 4-sulfooxybenzoate
RefMet Name:	Methyl-4-hydroxybenzoate sulfate
Synonyms:	methyl-4-hydroxybenzoate O-sulfate [PubChem Synonyms]
Exact Mass:	232.0042 (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:	C8H8O6S
InChIKey:	IBEAHXYYSZWGED-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfuric acids and derivatives
ClassyFire subclass:	Arylsulfates
ClassyFire direct parent:	Phenylsulfates
SMILES:	COC(=O)c1ccc(cc1)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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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