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molecular formula Mg B044657 Magnesium CAS No. 7439-95-4

Magnesium

Cat. No. B044657
M. Wt: 24.305 g/mol
InChI Key: FYYHWMGAXLPEAU-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US07456216B2

Procedure details

As we discovered and disclose in Example 2, L-carnitine magnesium valproate, another embodiment of the present invention, is a white solid having a melting point of 77.2° C., different from the melting point of L-carnitine. The 1H-NMR spectrum of L-carnitine magnesium valproate (FIG. 3) differs from that of the starting materials (i.e., L-carnitine and valproic acid) and confirms the structure. L-carnitine magnesium valproate is nearly odorless and free from objectionable taste. L-Carnitine magnesium valproate is soluble in water, and aqueous solutions of this salt provide bioavailable L-carnitine, magnesium, and valproate.
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Six
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Seven
Name
L-Carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Eight

Identifiers

REACTION_CXSMILES
[C:1]([O-:10])(=[O:9])[CH:2]([CH2:6][CH2:7][CH3:8])[CH2:3][CH2:4][CH3:5].[Mg+2:11].[OH:12][C@H:13]([CH2:19][C:20](=[O:22])[O-:21])[CH2:14][N+:15]([CH3:18])([CH3:17])[CH3:16].C([O-])(=O)C(CCC)CCC.O[C@H](CC(=O)[O-])C[N+](C)(C)C.C(O)(=O)C(CCC)CCC>O>[OH:12][C@H:13]([CH2:19][C:20](=[O:21])[O-:22])[CH2:14][N+:15]([CH3:18])([CH3:16])[CH3:17].[Mg:11].[C:1]([O-:10])(=[O:9])[CH:2]([CH2:6][CH2:7][CH3:8])[CH2:3][CH2:4][CH3:5] |f:0.1.2.3|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Two
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]
Step Three
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Smiles
O[C@@H](C[N+](C)(C)C)CC([O-])=O
Step Four
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]
Step Five
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Smiles
O[C@@H](C[N+](C)(C)C)CC([O-])=O
Step Six
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)O
Step Seven
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]
Step Eight
Name
L-Carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
O[C@@H](C[N+](C)(C)C)CC([O-])=O
Name
Type
product
Smiles
[Mg]
Name
Type
product
Smiles
C(C(CCC)CCC)(=O)[O-]

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US07456216B2

Procedure details

As we discovered and disclose in Example 2, L-carnitine magnesium valproate, another embodiment of the present invention, is a white solid having a melting point of 77.2° C., different from the melting point of L-carnitine. The 1H-NMR spectrum of L-carnitine magnesium valproate (FIG. 3) differs from that of the starting materials (i.e., L-carnitine and valproic acid) and confirms the structure. L-carnitine magnesium valproate is nearly odorless and free from objectionable taste. L-Carnitine magnesium valproate is soluble in water, and aqueous solutions of this salt provide bioavailable L-carnitine, magnesium, and valproate.
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Six
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Seven
Name
L-Carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Eight

Identifiers

REACTION_CXSMILES
[C:1]([O-:10])(=[O:9])[CH:2]([CH2:6][CH2:7][CH3:8])[CH2:3][CH2:4][CH3:5].[Mg+2:11].[OH:12][C@H:13]([CH2:19][C:20](=[O:22])[O-:21])[CH2:14][N+:15]([CH3:18])([CH3:17])[CH3:16].C([O-])(=O)C(CCC)CCC.O[C@H](CC(=O)[O-])C[N+](C)(C)C.C(O)(=O)C(CCC)CCC>O>[OH:12][C@H:13]([CH2:19][C:20](=[O:21])[O-:22])[CH2:14][N+:15]([CH3:18])([CH3:16])[CH3:17].[Mg:11].[C:1]([O-:10])(=[O:9])[CH:2]([CH2:6][CH2:7][CH3:8])[CH2:3][CH2:4][CH3:5] |f:0.1.2.3|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Two
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]
Step Three
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Smiles
O[C@@H](C[N+](C)(C)C)CC([O-])=O
Step Four
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]
Step Five
Name
L-carnitine
Quantity
0 (± 1) mol
Type
reactant
Smiles
O[C@@H](C[N+](C)(C)C)CC([O-])=O
Step Six
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)O
Step Seven
Name
L-carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]
Step Eight
Name
L-Carnitine magnesium valproate
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C(CCC)CCC)(=O)[O-].[Mg+2].O[C@@H](C[N+](C)(C)C)CC([O-])=O.C(C(CCC)CCC)(=O)[O-]

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
O[C@@H](C[N+](C)(C)C)CC([O-])=O
Name
Type
product
Smiles
[Mg]
Name
Type
product
Smiles
C(C(CCC)CCC)(=O)[O-]

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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