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Showing NP-Card for Magnesium oxalate (NP0333859)

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Record Information
Version2.0
Created at2024-09-09 20:59:01 UTC
Updated at2024-09-09 20:59:01 UTC
NP-MRD IDNP0333859
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium oxalate
DescriptionMagnesium oxalate, also known as magnesium oxalic acid or dipotassium oxalate, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Magnesium oxalate is soluble (in water) and a moderately acidic compound (based on its pKa). Magnesium oxalate can be found in garden rhubarb, which makes magnesium oxalate a potential biomarker for the consumption of this food product. Magnesium oxalate is an inorganic compound comprising a magnesium cation with a 2+ charge bonded to an oxalate anion. It has the chemical formula MgC2O4. Magnesium oxalate is a white solid that comes in two forms: An anhydrous form and a dihydrate form where two water molecules are complexed with the structure. Both forms are practically insoluble in water and are insoluble in organic solutions.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333859 (Magnesium oxalate)


  Mrv1533007131513472D          

  7  5  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  3   3  -1   5  -1   7   2
M  END
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3D MOL for NP0333859 (Magnesium oxalate)

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3D SDF for NP0333859 (Magnesium oxalate)

  Mrv1533007131513472D          

  7  5  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  3   3  -1   5  -1   7   2
M  END
> <DATABASE_ID>
NP0333859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4.Mg/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

> <INCHI_KEY>
UHNWOJJPXCYKCG-UHFFFAOYSA-L

> <FORMULA>
C2MgO4

> <MOLECULAR_WEIGHT>
112.323

> <EXACT_MASS>
111.96470018

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.4577979472984355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion oxalate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.11022297886122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion oxalate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333859 (Magnesium oxalate)
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PDB for NP0333859 (Magnesium oxalate)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    7 Mg   UNK     0       0.000   0.000   0.000  0.00  0.00          Mg+2
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   10    0
END

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3D PDB for NP0333859 (Magnesium oxalate)
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SMILES for NP0333859 (Magnesium oxalate)
[Mg++].[O-]C(=O)C([O-])=O
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INCHI for NP0333859 (Magnesium oxalate)
InChI=1S/C2H2O4.Mg/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
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Synonyms
ValueSource
Magnesium oxalic acidGenerator
Iron (2+) oxalate (1:1)MeSH
Monoammonium oxalateMeSH
Oxalate, aluminumMeSH
Oxalate, monoammoniumMeSH
Dilithium oxalateMeSH
Magnesium oxalateMeSH
Monosodium oxalateMeSH
Oxalate, diammoniumMeSH
Oxalate, disodiumMeSH
Oxalate, monosodiumMeSH
Oxalic acidMeSH
Dipotassium oxalateMeSH
Monopotassium oxalateMeSH
Oxalate, potassiumMeSH
Potassium chromium oxalateMeSH
Aluminum oxalateMeSH
Chromium (2+) oxalateMeSH
Iron (3+) oxalateMeSH
Magnesium oxalate (1:1)MeSH
Monohydrogen monopotassium oxalateMeSH
Oxalate, chromiumMeSH
Oxalate, dilithiumMeSH
Acid, oxalicMeSH
Chromium oxalateMeSH
Manganese (2+) oxalate (1:1)MeSH
Oxalate, dipotassiumMeSH
Chromium (3+) oxalate (3:2)MeSH
Iron oxalateMeSH
Diammonium oxalateMeSH
Disodium oxalateMeSH
Oxalate, ferricMeSH
Potassium oxalateMeSH
Ammonium oxalateMeSH
Ferric oxalateMeSH
Oxalate, ironMeSH
Oxalate, magnesiumMeSH
Oxalate, monohydrogen monopotassiumMeSH
Oxalate, monopotassiumMeSH
Oxalate, potassium chromiumMeSH
Oxalate, sodiumMeSH
Potassium oxalate (2:1)MeSH
Sodium oxalateMeSH
Chemical FormulaC2MgO4
Average Mass112.3230 Da
Monoisotopic Mass111.96470 Da
IUPAC Namemagnesium(2+) ion oxalate
Traditional Namemagnesium(2+) ion oxalate
CAS Registry NumberNot Available
SMILES
[Mg++].[O-]C(=O)C([O-])=O
InChI Identifier
InChI=1S/C2H2O4.Mg/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
InChI KeyUHNWOJJPXCYKCG-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.33ALOGPS
logP-0.26ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.11 m³·mol⁻¹ChemAxon
Polarizability5.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006864  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMagnesium oxalate  
METLIN IDNot Available
PubChem Compound68353  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available