Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01030193
Common Name	Acrylic acid (W)
Systematic Name	2-propenoic acid
Synonyms	C3:1n-1
Exact Mass	72.0211 (neutral)    Calculate m/z: (Select m/z)[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-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C3H4O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
Abbrev	FA 3:1
LIPIDBANK ID	DFA0040
PubChem CID	6581
KEGG ID	C00511
HMDB ID	HMDB0031647
CHEBI ID	18308
PlantFA ID	10012
InChIKey	NIXOWILDQLNWCW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) Click to highlight InChI
SMILES	C=CC(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 5 Rings 0 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 72.76 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 0.26 Molar Refractivity 17.83