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Also known as: Magnesium aspartate, R17x820rol, Magnesium (s)-3-amino-3-carboxypropanoate tetrahydrate, 7018-07-7, Unii-r17x820rol, E79377

Molecular Formula

C₈H₂₀MgN₂O₁₂

Molecular Weight

360.56 g/mol

InChI Key

CRSJYWPXKKSOCQ-CBAPHJFVSA-L

One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.

1 2D Structure

Magnesium Aspartate Tetrahydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/2C4H7NO4.Mg.4H2O/c2*5-2(4(8)9)1-3(6)7;;;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;4*1H2/q;;+2;;;;/p-2/t2*2-;;;;;/m00...../s1

2.1.3 InChI Key

CRSJYWPXKKSOCQ-CBAPHJFVSA-L

2.1.4 Canonical SMILES

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

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.O.O.O.O.[Mg+2]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (+-)-aspartic Acid

2. (r,s)-aspartic Acid

3. Ammonium Aspartate

4. Aspartate

5. Aspartate Magnesium Hydrochloride

6. Aspartate, Ammonium

7. Aspartate, Calcium

8. Aspartate, Dipotassium

9. Aspartate, Disodium

10. Aspartate, Magnesium

11. Aspartate, Monopotassium

12. Aspartate, Monosodium

13. Aspartate, Potassium

14. Aspartate, Sodium

15. Aspartic Acid

16. Aspartic Acid, Ammonium Salt

17. Aspartic Acid, Calcium Salt

18. Aspartic Acid, Dipotassium Salt

19. Aspartic Acid, Disodium Salt

20. Aspartic Acid, Hydrobromide

21. Aspartic Acid, Hydrochloride

22. Aspartic Acid, Magnesium (1:1) Salt, Hydrochloride, Trihydrate

23. Aspartic Acid, Magnesium (2:1) Salt

24. Aspartic Acid, Magnesium-potassium (2:1:2) Salt

25. Aspartic Acid, Monopotassium Salt

26. Aspartic Acid, Monosodium Salt

27. Aspartic Acid, Potassium Salt

28. Aspartic Acid, Sodium Salt

29. Calcium Aspartate

30. Dipotassium Aspartate

31. Disodium Aspartate

32. L Aspartate

33. L Aspartic Acid

34. L-aspartate

35. L-aspartic Acid

36. Magnesiocard

37. Magnesium Aspartate

38. Mg-5-longoral

39. Monopotassium Aspartate

40. Monosodium Aspartate

41. Potassium Aspartate

42. Sodium Aspartate

2.2.2 Depositor-Supplied Synonyms

1. Magnesium Aspartate

2. R17x820rol

3. Magnesium (s)-3-amino-3-carboxypropanoate Tetrahydrate

4. 7018-07-7

5. Unii-r17x820rol

6. E79377

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₈H₂₀MgN₂O₁₂
Molecular Weight	360.56 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	4
Exact Mass	360.0866658 g/mol
Monoisotopic Mass	360.0866658 g/mol
Topological Polar Surface Area	211 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	127
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7