RefMet Compound Details

MW structure49749 (View MW Metabolite Database details)
RefMet nameCatechol sulfate
Systematic name(2-hydroxyphenyl)oxidanesulfonic acid
SMILESOc1ccccc1OS(O)(=O)=O
Exact mass189.993597 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC6H6O5SView other entries in RefMet with this formula
InChIInChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChIKeyMZPWKJZDOCIALD-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassArylsulfates
Sub ClassPhenylsulfates
Pubchem CID3083879
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo