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Showing NP-Card for Magnesium hydrogen phosphate trihydrate (NP0337245)

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Record Information
Version2.0
Created at2024-09-11 09:59:55 UTC
Updated at2024-09-11 09:59:56 UTC
NP-MRD IDNP0337245
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium hydrogen phosphate trihydrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337245 (Magnesium hydrogen phosphate trihydrate)


  Mrv0541 02241216482D          

  9  4  0  0  0  0            999 V2000
   -5.0735    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.8147    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.1759    1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.9797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    2.8046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3509    1.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.9797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  3   4   2   7  -1   9  -1
M  END
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3D MOL for NP0337245 (Magnesium hydrogen phosphate trihydrate)

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3D SDF for NP0337245 (Magnesium hydrogen phosphate trihydrate)

  Mrv0541 02241216482D          

  9  4  0  0  0  0            999 V2000
   -5.0735    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.8147    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.1759    1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.9797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    2.8046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3509    1.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.9797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  3   4   2   7  -1   9  -1
M  END
> <DATABASE_ID>
NP0337245

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Mg.H3O4P.3H2O/c;1-5(2,3)4;;;/h;(H3,1,2,3,4);3*1H2/q+2;;;;/p-2

> <INCHI_KEY>
OKIWLDVQGKRUNR-UHFFFAOYSA-L

> <FORMULA>
H7MgO7P

> <MOLECULAR_WEIGHT>
174.33

> <EXACT_MASS>
173.977980988

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.2347000379981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion trihydrate hydrogen phosphate

> <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>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion trihydrate hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337245 (Magnesium hydrogen phosphate trihydrate)
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PDB for NP0337245 (Magnesium hydrogen phosphate trihydrate)
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  O   UNK     0      -9.471   2.001   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.471  -0.769   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.308  -5.235   0.000  0.00  0.00           O+0
HETATM    4 Mg   UNK     0      -1.616   3.387   0.000  0.00  0.00          Mg+2
HETATM    5  O   UNK     0       5.928   2.155   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       5.928   3.695   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       5.928   5.235   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.388   3.695   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.468   3.695   0.000  0.00  0.00           O-1
CONECT    5    6                                                            
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0    8    0
END

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3D PDB for NP0337245 (Magnesium hydrogen phosphate trihydrate)
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SMILES for NP0337245 (Magnesium hydrogen phosphate trihydrate)
O.O.O.[Mg++].OP([O-])([O-])=O
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INCHI for NP0337245 (Magnesium hydrogen phosphate trihydrate)
InChI=1S/Mg.H3O4P.3H2O/c;1-5(2,3)4;;;/h;(H3,1,2,3,4);3*1H2/q+2;;;;/p-2
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Synonyms
ValueSource
Magnesium hydrogen phosphoric acid trihydric acidGenerator
Chemical FormulaH7MgO7P
Average Mass174.3300 Da
Monoisotopic Mass173.97798 Da
IUPAC Namemagnesium(2+) ion trihydrate hydrogen phosphate
Traditional Namemagnesium(2+) ion trihydrate hydrogen phosphate
CAS Registry NumberNot Available
SMILES
O.O.O.[Mg++].OP([O-])([O-])=O
InChI Identifier
InChI=1S/Mg.H3O4P.3H2O/c;1-5(2,3)4;;;/h;(H3,1,2,3,4);3*1H2/q+2;;;;/p-2
InChI KeyOKIWLDVQGKRUNR-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 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 Count1ChemAxon
Polar Surface Area83.42 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.41 m³·mol⁻¹ChemAxon
Polarizability5.23 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 IDFDB014736  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16204530  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available