RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0115815
RefMet name2-Acetamidophenol sulfate
Systematic name(2-acetamidophenyl) hydrogen sulfate
SynonymsPubChem Synonyms
Exact mass231.020146 (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
FormulaC8H9NO5SView other entries in RefMet with this formula
Molecular descriptors
Molfile78544 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKeyJCVGTUVGDOWZJE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassArylsulfates
Sub ClassPhenylsulfates
Distribution of 2-Acetamidophenol sulfate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting 2-Acetamidophenol sulfate
External Links
Pubchem CID181671
ChEBI ID133562
HMDB IDHMDB0240381
Chemspider ID158023
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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