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	LMFA01050004
Common Name	(+/-)α-hydoxy butyric acid (W)
Systematic Name	2-hydroxy-butanoic acid
Synonyms	-
Exact Mass	104.0473 (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	C4H8O3
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Hydroxy fatty acids [FA0105]
Abbrev	FA 4:0;O
LIPIDBANK ID	DFA0270
PubChem CID	11266
KEGG ID	C05984
HMDB ID	HMDB0000008
CHEBI ID	1148
InChIKey	AFENDNXGAFYKQO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) Click to highlight InChI
SMILES	C(C)C(O)C(=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 101.49 Topological Polar Surface Area 57.53 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3   logP 0.13 Molar Refractivity 24.45