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)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:180
LIPID MAPS ID:LMFA12000057
CHEBI ID:15347
HMDB ID:HMDB0001659
KEGG ID:C00207
Chemspider ID:175
METLIN ID:3745
MetaCyc ID:ACETONE
NP-MRD ID(NMR):NP0000233
EPA CompTox DB:DTXCID101482
Plant Metabolite Hub(Pmhub):MS000016587

Calculated physicochemical properties (?):

Heavy Atoms: 4  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 66.61 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 0.60  
Molar Refractivity: 16.36  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 2  

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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