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	LMFA01010003
Common Name	Propionic acid (W)
Systematic Name	propanoic acid
Synonyms	Pseudoacetic acid; propionate;Methylacetic acid; Ethanecarboxylic acid; Ethylformic acid; C3:0
Exact Mass	74.0368 (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	C3H6O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Straight chain fatty acids [FA0101]
Abbrev	FA 3:0
LIPIDBANK ID	DFA0003
PubChem CID	1032
KEGG ID	C00163
HMDB ID	HMDB0000237
CHEBI ID	30768
PlantFA ID	10011
SWISSLIPIDS ID	SLM:000001194
InChIKey	XBDQKXXYIPTUBI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) Click to highlight InChI
SMILES	CCC(=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 75.40 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 0.48 Molar Refractivity 17.93