Metabolomics Structure Database

 
MW REGNO: 39108
Common Name:Hydroxyacetone
Systematic Name:1-hydroxypropan-2-one
RefMet Name:Hydroxyacetone
Synonyms: [PubChem Synonyms]
Exact Mass:
74.0368 (neutral)    Calculate m/z:
Formula:C3H6O2
InChIKey:XLSMFKSTNGKWQX-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alpha-hydroxy ketones [C0002912]
Massbank MS spectra:View MS spectra
SMILES:CC(=O)CO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:8299
CHEBI ID:27957
HMDB ID:HMDB0006961
KEGG ID:C05235
Chemspider ID:21106125
MetaCyc ID:ACETOL
EPA CompTox DB:DTXCID2030142
Plant Metabolite Hub(Pmhub):MS000018616

Calculated physicochemical properties (?):

Heavy Atoms: 5  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 75.40 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: -0.15  
Molar Refractivity: 18.26  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 2  

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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