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	LMFA01100049
Common Name	(R)-b-amino-isobutyric acid
Systematic Name	2R-methyl-3-amino-propanoic acid
Synonyms	-
Exact Mass	103.0633 (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	C4H9NO2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Amino fatty acids [FA0110]
Alternative Classes	Branched fatty acids[FA0102]
PubChem CID	5459822
KEGG ID	C01205
HMDB ID	HMDB0002299
CHEBI ID	16320
InChIKey	QCHPKSFMDHPSNR-GSVOUGTGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 Click to highlight InChI
SMILES	C(=O)(O)[C@H](C)CN Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 7 Rings 0 Aromatic Rings 0 Rotatable Bonds 2   van der Waals Molecular Volume 103.70 Topological Polar Surface Area 63.32 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 2   logP -0.05 Molar Refractivity 26.34