RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153068
RefMet name	Methyl propenyl ketone
Systematic name	3E-pentene-2-one
Synonyms	PubChem Synonyms
Exact mass	84.057515 (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	C5H8O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5434 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
InChIKey	LABTWGUMFABVFG-ONEGZZNKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C/C(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Hydrocarbons
Sub Class	Oxygenated hydrocarbons
Distribution of Methyl propenyl ketone 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 Methyl propenyl ketone
External Links
Pubchem CID	637920
LIPID MAPS	LMFA12000028
ChEBI ID	89540
HMDB ID	HMDB0001184
Chemspider ID	553493
Spectral data for Methyl propenyl ketone standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)