RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136327
RefMet name	Hydroxyacetone
Systematic name	1-hydroxypropan-2-one
Synonyms	PubChem Synonyms
Exact mass	74.036780 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C3H6O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39108 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
InChIKey	XLSMFKSTNGKWQX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)CO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Other carbonyl compounds
Distribution of Hydroxyacetone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Hydroxyacetone
External Links
Pubchem CID	8299
ChEBI ID	27957
KEGG ID	C05235
HMDB ID	HMDB0006961
Chemspider ID	21106125
MetaCyc ID	ACETOL
EPA CompTox	DTXCID2030142
Spectral data for Hydroxyacetone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)