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	LMFA01060171
Common Name	2-amino-4-oxo-pentanoic acid
Systematic Name	2-amino-4-oxo-pentanoic acid
Synonyms	2-Amino-4-oxopentanoic acid
Exact Mass	131.0582 (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	C5H9NO3
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Oxo fatty acids [FA0106]
Alternative Classes	Amino fatty acids[FA0110]
PubChem CID	11029881
KEGG ID	C03341
CHEBI ID	15914
InChIKey	QUCHWTCTBHQQDU-BYPYZUCNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 Click to highlight InChI
SMILES	OC(=O)[C@@H](N)CC(=O)C Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 9 Rings 0 Aromatic Rings 0 Rotatable Bonds 3   van der Waals Molecular Volume 127.15 Topological Polar Surface Area 80.39 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3   logP -0.34 Molar Refractivity 31.42