Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0SOOOHOHOH
MW REGNO: 51446
Common Name:3,4-dihydroxybenzenesulfonic acid
Systematic Name:3,4-dihydroxybenzenesulfonic acid
RefMet Name:3,4-Dihydroxybenzenesulfonic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
189.9936 (neutral)    Calculate m/z:
Formula:C6H6O5S
InChIKey:LTPDITOEDOAWRU-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids
ClassyFire class:Benzene and substituted derivatives
ClassyFire subclass:Benzenesulfonic acids and derivatives
ClassyFire direct parent:Benzenesulfonic acids and derivatives
SMILES:c1cc(c(cc1S(=O)(=O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:189003
CHEBI ID:27758
Plant Metabolite Hub(Pmhub):MS000000164

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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