Metabolomics Structure Database

 
MW REGNO: 51462
Common Name:3-Sulfocatechol
Systematic Name:2,3-dihydroxybenzenesulfonic acid
RefMet Name:3-Sulfocatechol
Synonyms: [PubChem Synonyms]
Exact Mass:
189.9936 (neutral)    Calculate m/z:
Formula:C6H6O5S
InChIKey:VZYDKJOUEPFKMW-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzenesulfonic acids and derivatives [C0000032]
ClassyFire direct parent:Benzenesulfonic acids and derivatives [C0000032]
SMILES:c1cc(c(c(c1)S(=O)(=O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:440983
CHEBI ID:27802
Plant Metabolite Hub(Pmhub):MS000019096

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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