RefMet Compound Details

Created with Raphaƫl 2.1.0OHOOO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136129
RefMet nameAspirin
Systematic name2-(acetyloxy)benzoic acid
SynonymsPubChem Synonyms
Exact mass180.042260 (neutral)
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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
Molecular descriptors
Molfile37905 (Download molfile/View MW Metabolite Database details)
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
SMILESCC(=O)Oc1ccccc1C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassHydroxybenzoic acids
Distribution of Aspirin 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 Aspirin
External Links
Pubchem CID2244
ChEBI ID15365
KEGG IDC01405
HMDB IDHMDB0001879
Chemspider ID2157
MetaCyc IDCPD-524
EPA CompToxDTXCID50108
Spectral data for Aspirin standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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