Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201179
Common Name:	4-Methoxyphenol sulfate
Systematic Name:	(4-methoxyphenyl) hydrogen sulfate
RefMet Name:	4-Methoxyphenol sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	204.0092 (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:	C7H8O5S
InChIKey:	IGTMFIJOUADBDC-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfuric acids and derivatives
ClassyFire subclass:	Arylsulfates
ClassyFire direct parent:	Phenylsulfates
SMILES:	COc1ccc(cc1)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	14199589
CHEBI ID:	192726
HMDB ID:	HMDB0242192

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