Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01100034
Common Name2S-amino-butanoic acid (W)
Systematic Name2S-amino-butanoic acid
Synonyms(S)-2-Aminobutanoic acid
Exact Mass
103.0633 (neutral)    Calculate m/z:
FormulaC4H9NO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassAmino fatty acids [FA0110]
PubChem CID80283
KEGG IDC02356
HMDB IDHMDB0000452
CHEBI ID35619
InChIKeyQWCKQJZIFLGMSD-VKHMYHEASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
SMILES[C@H](N)(CC)C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
103.70Topological Polar
Surface Area
63.32Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP0.09Molar
Refractivity
26.41