Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0OOHOSOOOH
MW REGNO: 205728
Common Name:Benzoic acid-4-O-sulfate
Systematic Name:4-(sulfooxy)benzoic acid
RefMet Name:Benzoic acid 4-sulfate
Synonyms:4-Hydroxybenozic acid-4-O-sulfate; benzoic acid-4-sulfate [PubChem Synonyms]
Exact Mass:
217.9885 (neutral)    Calculate m/z:
Formula:C7H6O6S
InChIKey:RJTYSXVYCZAUHE-UHFFFAOYSA-N
SMILES:c1cc(ccc1C(=O)O)OS(=O)(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PhytoHub ID:PHUB001583

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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