Showing metabocard for Magnesium (MMDBc0000115)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:36:25 UTC
Update Date2024-10-06 18:46:43 UTC
Metabolite IDMMDBc0000115
Metabolite Identification
Common NameMagnesium
DescriptionMagnesium salts are essential in nutrition, being required for the activity of many enzymes, especially those concerned with oxidative phosphorylation. Physiologically, it exists as an ion in the body. It is a component of both intra- and extracellular fluids and is excreted in the urine and feces. Deficiency causes irritability of the nervous system with tetany, vasodilatation, convulsions, tremors, depression, and psychotic behavior. Magnesium ion in large amounts is an ionic laxative, and magnesium sulfate (Epsom salts) is sometimes used for this purpose. So-called "milk of magnesia" is a water suspension of one of the few insoluble magnesium compounds, magnesium hydroxide; the undissolved particles give rise to its appearance and name. Milk of magnesia is a mild base, and is commonly used as an antacid. Moreover, magnesium is found to be associated with primary hypomagnesemia, which is an inborn error of metabolism.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb1ac82308>


  Mrv1652309042000032D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for #<Metabolite:0x00007fdb1ac82308>

HMDB0000547
     RDKit          3D
Magnesium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for #<Metabolite:0x00007fdb1ac82308>


  Mrv1652309042000032D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0000115

> <DATABASE_NAME>
MIME

> <SMILES>
[Mg++]

> <INCHI_IDENTIFIER>
InChI=1S/Mg/q+2

> <INCHI_KEY>
JLVVSXFLKOJNIY-UHFFFAOYSA-N

> <FORMULA>
Mg

> <MOLECULAR_WEIGHT>
24.305

> <EXACT_MASS>
23.985041898

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion

> <JCHEM_LOGP>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb1ac82308>

HMDB0000547
     RDKit          3D
Magnesium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for #<Metabolite:0x00007fdb1ac82308>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1 Mg   UNK     0       0.000   0.000   0.000  0.00  0.00          Mg+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fdb1ac82308>

COMPND    HMDB0000547
HETATM    1 MG1  UNL     1       0.000   0.000   0.000  1.00  0.00          MG2+
END
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SMILES for #<Metabolite:0x00007fdb1ac82308>

[Mg++]
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INCHI for #<Metabolite:0x00007fdb1ac82308>

InChI=1S/Mg/q+2
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Synonyms
ValueSource
MAGNESIUM ionChEBI
Magnesium, doubly charged positive ionChEBI
Magnesium, ion (MG(2+))ChEBI
MG(2+)ChEBI
MG2+ChEBI
Magnesium(2+)Kegg
Magnesium ionsHMDB
Neuropeptide y (1-27)HMDB
Molecular FormulaMg
Average Mass24.305
Monoisotopic Mass23.985041898
IUPAC Namemagnesium(2+) ion
Traditional Namemagnesium(2+) ion
CAS Registry Number7439-95-4
SMILES
[Mg++]
InChI Identifier
InChI=1S/Mg/q+2
InChI KeyJLVVSXFLKOJNIY-UHFFFAOYSA-N