1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;potassium;(2S)-2-amino-4-hydroxy-4-oxobutanoate

2.1.2 InChI

InChI=1S/3C4H7NO4.K.Mg/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/q;;;+1;+2/p-3/t3*2-;;/m000../s1

2.1.3 InChI Key

KLISBMUDTJHGSP-IMQYDAPUSA-K

2.1.4 Canonical SMILES

C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.[Mg+2].[K+]

2.1.5 Isomeric SMILES

C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O.[Mg+2].[K+]

2.2 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈KMgN₃O₁₂
Molecular Weight	459.69 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	459.0377962 g/mol
Monoisotopic Mass	459.0377962 g/mol
Topological Polar Surface Area	310 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	127
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

Magnesium Potassium Aspartate