RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153197
RefMet name	Acrylic acid
Alternative name	FA 3:1(2)
Systematic name	2-propenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 3:1	View other entries in RefMet with this sum composition
Exact mass	72.021130 (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	C3H4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	615 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
InChIKey	NIXOWILDQLNWCW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Unsaturated FA
Distribution of Acrylic acid 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 Acrylic acid
External Links
Pubchem CID	6581
LIPID MAPS	LMFA01030193
ChEBI ID	18308
KEGG ID	C00511
HMDB ID	HMDB0031647
Chemspider ID	6333
EPA CompTox	DTXCID8028
Spectral data for Acrylic acid standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)