RefMet Compound Details

MW structure37905 (View MW Metabolite Database details)
RefMet nameAspirin
Systematic name2-(acetyloxy)benzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass180.042260 (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
FormulaC9H8O4View other entries in RefMet with this formula
InChIInChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassPhenolic acids
Sub ClassPhenolic acids
Pubchem CID2244
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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