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Showing NP-Card for Magnesium phosphate (Mg3(PO4)2) (NP0337832)

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Record Information
Version2.0
Created at2024-09-11 12:39:36 UTC
Updated at2024-09-11 12:39:36 UTC
NP-MRD IDNP0337832
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium phosphate (Mg3(PO4)2)
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337832 (Magnesium phosphate (Mg3(PO4)2))


  Mrv0541 02241218482D          

 13  8  0  0  0  0            999 V2000
   -2.9695   -3.0520    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.9071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.9071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.9071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.3195    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.6596    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1445    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9695    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1445    3.0520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  8   1   2   4  -1   5  -1   6  -1   7   2   8   2  11  -1  12  -1
M  CHG  1  13  -1
M  END
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3D MOL for NP0337832 (Magnesium phosphate (Mg3(PO4)2))

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3D SDF for NP0337832 (Magnesium phosphate (Mg3(PO4)2))

  Mrv0541 02241218482D          

 13  8  0  0  0  0            999 V2000
   -2.9695   -3.0520    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.9071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.9071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.9071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.3195    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.6596    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1445    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9695    2.2270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1445    3.0520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  8   1   2   4  -1   5  -1   6  -1   7   2   8   2  11  -1  12  -1
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
NP0337832

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6

> <INCHI_KEY>
GVALZJMUIHGIMD-UHFFFAOYSA-H

> <FORMULA>
Mg3O8P2

> <MOLECULAR_WEIGHT>
262.858

> <EXACT_MASS>
261.861965694

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimagnesium(2+) ion diphosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trimagnesium(2+) ion diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337832 (Magnesium phosphate (Mg3(PO4)2))
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PDB for NP0337832 (Magnesium phosphate (Mg3(PO4)2))
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Mg   UNK     0      -5.543  -5.697   0.000  0.00  0.00          Mg+2
HETATM    2  O   UNK     0       4.003  -3.233   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       4.003  -1.693   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       2.463  -1.693   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       5.543  -1.693   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       4.003  -0.153   0.000  0.00  0.00           O-1
HETATM    7 Mg   UNK     0      -5.235  -2.463   0.000  0.00  0.00          Mg+2
HETATM    8 Mg   UNK     0      -5.081   1.231   0.000  0.00  0.00          Mg+2
HETATM    9  O   UNK     0       4.003   2.617   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       4.003   4.157   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       2.463   4.157   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       5.543   4.157   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       4.003   5.697   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    9   10                                                            
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   16    0
END

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3D PDB for NP0337832 (Magnesium phosphate (Mg3(PO4)2))
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SMILES for NP0337832 (Magnesium phosphate (Mg3(PO4)2))
[Mg++].[Mg++].[Mg++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
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INCHI for NP0337832 (Magnesium phosphate (Mg3(PO4)2))
InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
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Synonyms
ValueSource
Magnesium phosphoric acidGenerator
Magnesium phosphoric acid (MG3(PO4)2)Generator
Magnesium phosphateMeSH
Magnesium phosphate, tribasicMeSH
NewberyteMeSH
Magnesium hydrogen phosphateMeSH
NewberyiteMeSH
Magnesium phosphate (1:1)MeSH
Magnesium phosphate (2:1)MeSH
Magnesium phosphate, dibasicMeSH
Trimagnesium orthophosphateMeSH
Magnesium orthophosphateMeSH
Magnesium phosphate (2:3)MeSH
Magnesium phosphate, monobasicMeSH
Magnesium phosphate, tribasic, pentahydrateMeSH
Chemical FormulaMg3O8P2
Average Mass262.8580 Da
Monoisotopic Mass261.86197 Da
IUPAC Nametrimagnesium(2+) ion diphosphate
Traditional Nametrimagnesium(2+) ion diphosphate
CAS Registry NumberNot Available
SMILES
[Mg++].[Mg++].[Mg++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
InChI KeyGVALZJMUIHGIMD-UHFFFAOYSA-H
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 inorganic compounds known as alkaline earth metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal oxoanionic compounds  
Sub ClassAlkaline earth metal phosphates  
Direct ParentAlkaline earth metal phosphates  
Alternative Parents
Substituents
  • Alkaline earth metal phosphate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
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
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.29 m³·mol⁻¹ChemAxon
Polarizability4.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB13862  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013362  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMagnesium phosphate  
METLIN IDNot Available
PubChem Compound24439  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available