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Showing NP-Card for Sodium aluminum silicate (NP0338397)

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Record Information
Version2.0
Created at2024-09-11 15:15:41 UTC
Updated at2024-09-11 15:15:42 UTC
NP-MRD IDNP0338397
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium aluminum silicate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338397 (Sodium aluminum silicate)


  Mrv0541 02241220502D          

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.3645    0.0000 O   0  0  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  6   1   1   2   3   3  -1   5  -1   7  -1   9  -1
M  END
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3D MOL for NP0338397 (Sodium aluminum silicate)

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3D SDF for NP0338397 (Sodium aluminum silicate)

  Mrv0541 02241220502D          

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.3645    0.0000 O   0  0  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  6   1   1   2   3   3  -1   5  -1   7  -1   9  -1
M  END
> <DATABASE_ID>
NP0338397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O

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

> <INCHI_KEY>
URGAHOPLAPQHLN-UHFFFAOYSA-N

> <FORMULA>
AlNaO6Si2

> <MOLECULAR_WEIGHT>
202.1387

> <EXACT_MASS>
201.894648914

> <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>
aluminium(3+) ion sodium bis(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>
aluminium(3+) ion sodium bis(oxosilanebis(olate))

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338397 (Sodium aluminum silicate)
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PDB for NP0338397 (Sodium aluminum 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 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2 Al   UNK     0       2.090   0.000   0.000  0.00  0.00          Al+3
HETATM    3  O   UNK     0       0.770  -3.080   0.000  0.00  0.00           O-1
HETATM    4 Si   UNK     0       0.000  -4.414   0.000  0.00  0.00          Si+0
HETATM    5  O   UNK     0       0.770  -5.747   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0      -1.540  -4.414   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.820  -3.080   0.000  0.00  0.00           O-1
HETATM    8 Si   UNK     0       6.050  -4.414   0.000  0.00  0.00          Si+0
HETATM    9  O   UNK     0       6.820  -5.747   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       4.510  -4.414   0.000  0.00  0.00           O+0
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   12    0
END

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3D PDB for NP0338397 (Sodium aluminum silicate)
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SMILES for NP0338397 (Sodium aluminum silicate)
[Na+].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O
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INCHI for NP0338397 (Sodium aluminum silicate)
InChI=1S/Al.Na.2O3Si/c;;2*1-4(2)3/q+3;+1;2*-2
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Synonyms
ValueSource
Sodium aluminum silicic acidGenerator
Chemical FormulaAlNaO6Si2
Average Mass202.1387 Da
Monoisotopic Mass201.89465 Da
IUPAC Namealuminium(3+) ion sodium bis(oxosilanebis(olate))
Traditional Namealuminium(3+) ion sodium bis(oxosilanebis(olate))
CAS Registry NumberNot Available
SMILES
[Na+].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O
InChI Identifier
InChI=1S/Al.Na.2O3Si/c;;2*1-4(2)3/q+3;+1;2*-2
InChI KeyURGAHOPLAPQHLN-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 post-transition metal silicates. These are inorganic compounds in which the largest oxoanion is silicate, and in which the heaviest atom not in an oxoanion is a post-transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassPost-transition metal oxoanionic compounds  
Sub ClassPost-transition metal silicates  
Direct ParentPost-transition metal silicates  
Alternative Parents
Substituents
  • Post-transition metal silicate
    • 

  • Silicate
    • 

  • Inorganic sodium salt
    • 

  • Inorganic post-transition metal salt
    • 

  • 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 IDFDB010260  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium aluminosilicate  
METLIN IDNot Available
PubChem Compound16698360  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available