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	LMFA01060003
Common Name	Acetoacetic acid (W)
Systematic Name	3-oxo-butanoic acid
Synonyms	β-ketobutyric acid
Exact Mass	102.0317 (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	C4H6O3
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Oxo fatty acids [FA0106]
Abbrev	FA 4:1;O
LIPIDBANK ID	DFA0387
PubChem CID	96
KEGG ID	C00164
HMDB ID	HMDB0000060
CHEBI ID	15344
SWISSLIPIDS ID	SLM:000000867
InChIKey	WDJHALXBUFZDSR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) Click to highlight InChI
SMILES	CC(=O)CC(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 7 Rings 0 Aromatic Rings 0 Rotatable Bonds 2   van der Waals Molecular Volume 98.85 Topological Polar Surface Area 54.37 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 3   logP 0.05 Molar Refractivity 22.93