NP-MRD: Showing NP-Card for Sodium magnesium aluminosilicate (NP0338502)

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Record Information

Version

2.0

Created at

2024-09-11 15:47:06 UTC

Updated at

2024-09-11 15:47:06 UTC

NP-MRD ID

NP0338502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium magnesium aluminosilicate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221152D          

 15  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 Na  0  3  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
    6.8946   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4821   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  8   1   3   2   2   3   1   4  -1   6  -1   8  -1  10  -1  12  -1
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
NP0338502

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
RILYHWBPLWVCBV-UHFFFAOYSA-N

> <FORMULA>
AlMgNaO9Si3

> <MOLECULAR_WEIGHT>
302.527

> <EXACT_MASS>
301.841361211

> <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 magnesium(2+) ion sodium tris(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 magnesium(2+) ion sodium tris(oxosilanebis(olate))

> <JCHEM_VEBER_RULE>
0

$$$$

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 Al   UNK     0       0.000   0.000   0.000  0.00  0.00          Al+3
HETATM    2 Mg   UNK     0       2.090   0.000   0.000  0.00  0.00          Mg+2
HETATM    3 Na   UNK     0       3.960   0.000   0.000  0.00  0.00          Na+1
HETATM    4  O   UNK     0       0.770  -3.080   0.000  0.00  0.00           O-1
HETATM    5 Si   UNK     0       0.000  -4.414   0.000  0.00  0.00          Si+0
HETATM    6  O   UNK     0       0.770  -5.747   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -1.540  -4.414   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.820  -3.080   0.000  0.00  0.00           O-1
HETATM    9 Si   UNK     0       6.050  -4.414   0.000  0.00  0.00          Si+0
HETATM   10  O   UNK     0       6.820  -5.747   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       4.510  -4.414   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.870  -3.080   0.000  0.00  0.00           O-1
HETATM   13 Si   UNK     0      12.100  -4.414   0.000  0.00  0.00          Si+0
HETATM   14  O   UNK     0      12.870  -5.747   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      10.560  -4.414   0.000  0.00  0.00           O+0
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    9                                                            
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13                                                            
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   18    0
END

View in JSmol

Synonyms

Value	Source
Sodium magnesium aluminosilicic acid	Generator

Chemical Formula

AlMgNaO₉Si₃

Average Mass

302.5270 Da

Monoisotopic Mass

301.84136 Da

IUPAC Name

aluminium(3+) ion magnesium(2+) ion sodium tris(oxosilanebis(olate))

Traditional Name

aluminium(3+) ion magnesium(2+) ion sodium tris(oxosilanebis(olate))

CAS Registry Number

Not Available

SMILES

[Na+].[Mg++].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O

InChI Identifier

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

InChI Key

RILYHWBPLWVCBV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Post-transition metal oxoanionic compounds

Sub Class

Post-transition metal silicates

Direct Parent

Post-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 Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ChemAxon
pKa (Strongest Acidic)	3.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	4.33 m³·mol⁻¹	ChemAxon
Polarizability	4.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020186

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sodium magnesium aluminosilicate (NP0338502)

MOL for NP0338502 (Sodium magnesium aluminosilicate)

3D MOL for NP0338502 (Sodium magnesium aluminosilicate)

3D SDF for NP0338502 (Sodium magnesium aluminosilicate)

3D-SDF for NP0338502 (Sodium magnesium aluminosilicate)

PDB for NP0338502 (Sodium magnesium aluminosilicate)

3D PDB for NP0338502 (Sodium magnesium aluminosilicate)

SMILES for NP0338502 (Sodium magnesium aluminosilicate)

INCHI for NP0338502 (Sodium magnesium aluminosilicate)

Structure for NP0338502 (Sodium magnesium aluminosilicate)

3D Structure for NP0338502 (Sodium magnesium aluminosilicate)