Np mrd loader

Showing NP-Card for Magnesium silicate (NP0338547)

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Record Information
Version2.0
Created at2024-09-11 15:59:09 UTC
Updated at2024-09-11 15:59:09 UTC
NP-MRD IDNP0338547
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium silicate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338547 (Magnesium silicate)


  Mrv0541 02241221282D          

  5  3  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
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
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3D MOL for NP0338547 (Magnesium silicate)

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3D SDF for NP0338547 (Magnesium silicate)

  Mrv0541 02241221282D          

  5  3  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
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
NP0338547

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Mg.O3Si/c;1-4(2)3/q+2;-2

> <INCHI_KEY>
FKHIFSZMMVMEQY-UHFFFAOYSA-N

> <FORMULA>
MgO3Si

> <MOLECULAR_WEIGHT>
100.389

> <EXACT_MASS>
99.946712297

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.217826221245687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion oxosilanebis(olate)

> <JCHEM_LOGP>
-1.3787999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.468652363253494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.838695825533522

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
4.3287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion oxosilanebis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338547 (Magnesium silicate)
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PDB for NP0338547 (Magnesium silicate)
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       0.000   0.000   0.000  0.00  0.00          Mg+2
HETATM    2  O   UNK     0       6.050   1.334   0.000  0.00  0.00           O-1
HETATM    3 Si   UNK     0       5.280   0.000   0.000  0.00  0.00          Si+0
HETATM    4  O   UNK     0       6.050  -1.334   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.740   0.000   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0338547 (Magnesium silicate)
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SMILES for NP0338547 (Magnesium silicate)
[Mg++].[O-][Si]([O-])=O
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INCHI for NP0338547 (Magnesium silicate)
InChI=1S/Mg.O3Si/c;1-4(2)3/q+2;-2
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Synonyms
ValueSource
Magnesium silicic acidGenerator
e553bChEMBL
SclerosolChEMBL
Magnesium(2+) ion oxosilanebis(olic acid)Generator
SteatiteMeSH
Steatite (MG3h2(sio3)4)MeSH
Chemical FormulaMgO3Si
Average Mass100.3890 Da
Monoisotopic Mass99.94671 Da
IUPAC Namemagnesium(2+) ion oxosilanebis(olate)
Traditional Namemagnesium(2+) ion oxosilanebis(olate)
CAS Registry NumberNot Available
SMILES
[Mg++].[O-][Si]([O-])=O
InChI Identifier
InChI=1S/Mg.O3Si/c;1-4(2)3/q+2;-2
InChI KeyFKHIFSZMMVMEQY-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-1.4ChemAxon
pKa (Strongest Acidic)3.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity4.33 m³·mol⁻¹ChemAxon
Polarizability4.22 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 IDFDB009753  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTalc  
METLIN IDNot Available
PubChem Compound61680  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available