RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0152232
RefMet name4-Hydroxyhexan-3-one
Systematic name4-Hydroxyhexan-3-one
SynonymsPubChem Synonyms
Exact mass116.083730 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC6H12O2View other entries in RefMet with this formula
Molecular descriptors
Molfile5435 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
InChIKeySKCYVGUCBRYGTE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCCC(C(=O)CC)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassHydrocarbons
Sub ClassOxygenated hydrocarbons
Distribution of 4-Hydroxyhexan-3-one 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 4-Hydroxyhexan-3-one
External Links
Pubchem CID95609
LIPID MAPSLMFA12000029
ChEBI ID18351
KEGG IDC02948
MetaCyc IDCPD-1132
EPA CompToxDTXCID10812090
Spectral data for 4-Hydroxyhexan-3-one standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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