RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136760
RefMet name	Acrolein
Systematic name	acrylaldehyde
Synonyms	PubChem Synonyms
Exact mass	56.026215 (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	C3H4O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50052 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChIKey	HGINCPLSRVDWNT-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CC=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Carbonyl compounds
Distribution of Acrolein in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Acrolein
External Links
Pubchem CID	7847
ChEBI ID	15368
KEGG ID	C01471
HMDB ID	HMDB0041822
MetaCyc ID	ACROLEIN
EPA CompTox	DTXCID8023
Spectral data for Acrolein standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)