Metabolomics Structure Database

 
MW REGNO: 199693
Common Name:o-Cresol sulfate
Systematic Name:(2-Methylphenyl) sulfate
RefMet Name:o-Cresol sulfate
Synonyms:o-tolyl hydrogen sulfate [PubChem Synonyms]
Exact Mass:
188.0143 (neutral)    Calculate m/z:
Formula:C7H8O4S
InChIKey:CYGSXDXRHXMAOV-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives
ClassyFire class:Organic sulfuric acids and derivatives
ClassyFire subclass:Arylsulfates
ClassyFire direct parent:Phenylsulfates
SMILES:Cc1ccccc1OS(=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

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