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	LMFA01010002
Common Name	Acetic acid (W)
Systematic Name	ethanoic acid
Synonyms	Vinegar acid; 10.Methanecarboxylic acid; acetate; C2:0
Exact Mass	60.0211 (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	C2H4O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Straight chain fatty acids [FA0101]
Abbrev	FA 2:0
LIPIDBANK ID	DFA0002
PubChem CID	176
KEGG ID	C00033
HMDB ID	HMDB0000042
CHEBI ID	15366
PlantFA ID	10010
SWISSLIPIDS ID	SLM:000000449
InChIKey	QTBSBXVTEAMEQO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) Click to highlight InChI
SMILES	CC(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 4 Rings 0 Aromatic Rings 0 Rotatable Bonds 0   van der Waals Molecular Volume 58.10 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 0.09 Molar Refractivity 13.31