Metabolomics Structure Database

 
MW REGNO: 5463
Common Name:Acetone
Systematic Name:Propan-2-one
RefMet Name:Acetone
Synonyms: [PubChem Synonyms]
Exact Mass:
58.0419 (neutral)    Calculate m/z:
Formula:C3H6O
InChIKey:CSCPPACGZOOCGX-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Oxygenated hydrocarbons [FA12]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)C
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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