Metabolomics Structure Database

 
MW REGNO: 37905
Common Name:Aspirin
Systematic Name:2-(acetyloxy)benzoic acid
RefMet Name:Aspirin
Synonyms: [PubChem Synonyms]
Exact Mass:
180.0423 (neutral)    Calculate m/z:
Formula:C9H8O4
InChIKey:BSYNRYMUTXBXSQ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Acylsalicylic acids [C0004577]
MoNA MS spectra:View MS spectra
SMILES:CC(=O)Oc1ccccc1C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:2244
CHEBI ID:15365
HMDB ID:HMDB0001879
KEGG ID:C01405
Chemspider ID:2157
MetaCyc ID:CPD-524
EPA CompTox DB:DTXCID50108
Plant Metabolite Hub(Pmhub):MS000002019

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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