RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0156000
RefMet name3-Acetylphenol sulfate
Systematic name(3-acetylphenyl) hydrogen sulfate
SynonymsPubChem Synonyms
Exact mass216.009247 (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
FormulaC8H8O5SView other entries in RefMet with this formula
Molecular descriptors
Molfile199711 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyCGFRVKXGZRODPA-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=O)c1cccc(c1)OS(=O)(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic oxygen compounds
Main ClassCarbonyl compounds
Sub ClassAlkyl-phenylketones
Distribution of 3-Acetylphenol sulfate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 3-Acetylphenol sulfate
External Links
Pubchem CID23185081
HMDB IDHMDB0304930
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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