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Showing NP-Card for Magnesium silicate (Mg2SiO4) (NP0337846)

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Record Information
Version2.0
Created at2024-09-11 12:42:58 UTC
Updated at2024-09-11 12:42:58 UTC
NP-MRD IDNP0337846
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium silicate (Mg2SiO4)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337846 (Magnesium silicate (Mg2SiO4))


  Mrv0541 02241218512D          

  7  4  0  0  0  0            999 V2000
   -2.5572   -1.1546    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.9071    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.4946    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7321    0.3296    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    0.3296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7321    1.1546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9071    0.3296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   5  -1   6  -1   7  -1
M  END
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3D MOL for NP0337846 (Magnesium silicate (Mg2SiO4))

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3D SDF for NP0337846 (Magnesium silicate (Mg2SiO4))

  Mrv0541 02241218512D          

  7  4  0  0  0  0            999 V2000
   -2.5572   -1.1546    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.9071    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.4946    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7321    0.3296    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    0.3296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7321    1.1546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9071    0.3296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
NP0337846

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2Mg.O4Si/c;;1-5(2,3)4/q2*+2;-4

> <INCHI_KEY>
HCWCAKKEBCNQJP-UHFFFAOYSA-N

> <FORMULA>
Mg2O4Si

> <MOLECULAR_WEIGHT>
140.693

> <EXACT_MASS>
139.926668817

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.1392162103982955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimagnesium(2+) ion silicate

> <JCHEM_LOGP>
-2.6008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358981612572368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822075785408108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800283011255641

> <JCHEM_POLAR_SURFACE_AREA>
92.24

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dimagnesium(2+) ion orthosilicate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337846 (Magnesium silicate (Mg2SiO4))
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PDB for NP0337846 (Magnesium silicate (Mg2SiO4))
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      -4.773  -2.155   0.000  0.00  0.00          Mg+2
HETATM    2 Mg   UNK     0      -4.773   1.693   0.000  0.00  0.00          Mg+2
HETATM    3  O   UNK     0       3.233  -0.923   0.000  0.00  0.00           O-1
HETATM    4 Si   UNK     0       3.233   0.615   0.000  0.00  0.00          Si+0
HETATM    5  O   UNK     0       4.773   0.615   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       3.233   2.155   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       1.693   0.615   0.000  0.00  0.00           O-1
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for NP0337846 (Magnesium silicate (Mg2SiO4))
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SMILES for NP0337846 (Magnesium silicate (Mg2SiO4))
[Mg++].[Mg++].[O-][Si]([O-])([O-])[O-]
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INCHI for NP0337846 (Magnesium silicate (Mg2SiO4))
InChI=1S/2Mg.O4Si/c;;1-5(2,3)4/q2*+2;-4
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View in JSmol
Synonyms
ValueSource
Magnesium silicic acid (MG2Sio4)Generator
Chemical FormulaMg2O4Si
Average Mass140.6930 Da
Monoisotopic Mass139.92667 Da
IUPAC Namedimagnesium(2+) ion silicate
Traditional Namedimagnesium(2+) ion orthosilicate
CAS Registry NumberNot Available
SMILES
[Mg++].[Mg++].[O-][Si]([O-])([O-])[O-]
InChI Identifier
InChI=1S/2Mg.O4Si/c;;1-5(2,3)4/q2*+2;-4
InChI KeyHCWCAKKEBCNQJP-UHFFFAOYSA-N
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 silicates. These are inorganic compounds in which the largest oxoanion is silicate, 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 silicates  
Direct ParentAlkaline earth metal silicates  
Alternative Parents
Substituents
  • Silicate
    • 

  • Alkaline earth metal silicate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
    • 

  • Inorganic metalloid 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-2.6ChemAxon
pKa (Strongest Acidic)9.82ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.77 m³·mol⁻¹ChemAxon
Polarizability5.14 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 IDFDB013329  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66225  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available