Metabolomics Structure Database

 
MW REGNO: 49749
Common Name:Pyrocatechol sulfate
Systematic Name:(2-hydroxyphenyl)oxidanesulfonic acid
RefMet Name:Catechol sulfate
Synonyms: [PubChem Synonyms]
Exact Mass:
189.9936 (neutral)    Calculate m/z:
Formula:C6H6O5S
InChIKey:MZPWKJZDOCIALD-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Organic sulfuric acids and derivatives [C0000403]
ClassyFire subclass:Arylsulfates [C0004258]
ClassyFire direct parent:Phenylsulfates [C0002626]
SMILES:Oc1ccccc1OS(O)(=O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3083879
CHEBI ID:68505
HMDB ID:HMDB0059724
Chemspider ID:2341024

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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