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Showing NP-Card for Sodium calcium aluminosilicate, hydrated (NP0338457)

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Record Information
Version2.0
Created at2024-09-11 15:34:02 UTC
Updated at2024-09-11 15:34:02 UTC
NP-MRD IDNP0338457
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium calcium aluminosilicate, hydrated
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338457 (Sodium calcium aluminosilicate, hydrated)


  Mrv0541 02241221032D          

  7  3  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 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -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
M  CHG  5   1   3   2   2   3   1   4  -1   6  -1
M  END
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3D MOL for NP0338457 (Sodium calcium aluminosilicate, hydrated)

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3D SDF for NP0338457 (Sodium calcium aluminosilicate, hydrated)

  Mrv0541 02241221032D          

  7  3  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 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -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
M  CHG  5   1   3   2   2   3   1   4  -1   6  -1
M  END
> <DATABASE_ID>
NP0338457

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
OIPCKJDQCBSIIP-UHFFFAOYSA-N

> <FORMULA>
AlCaNaO3Si

> <MOLECULAR_WEIGHT>
166.133

> <EXACT_MASS>
165.89556967

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.217826221245687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion calcium sodium 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 calcium sodium oxosilanebis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338457 (Sodium calcium aluminosilicate, hydrated)
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PDB for NP0338457 (Sodium calcium aluminosilicate, hydrated)
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 Ca   UNK     0       2.090   0.000   0.000  0.00  0.00          Ca+2
HETATM    3 Na   UNK     0       0.000  -4.414   0.000  0.00  0.00          Na+1
HETATM    4  O   UNK     0       6.050  -3.080   0.000  0.00  0.00           O-1
HETATM    5 Si   UNK     0       5.280  -4.414   0.000  0.00  0.00          Si+0
HETATM    6  O   UNK     0       6.050  -5.747   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       3.740  -4.414   0.000  0.00  0.00           O+0
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    6    0
END

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3D PDB for NP0338457 (Sodium calcium aluminosilicate, hydrated)
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SMILES for NP0338457 (Sodium calcium aluminosilicate, hydrated)
[Na+].[Al+3].[Ca++].[O-][Si]([O-])=O
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INCHI for NP0338457 (Sodium calcium aluminosilicate, hydrated)
InChI=1S/Al.Ca.Na.O3Si/c;;;1-4(2)3/q+3;+2;+1;-2
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Synonyms
ValueSource
Sodium calcium aluminosilicic acid, hydratedGenerator
Chemical FormulaAlCaNaO3Si
Average Mass166.1330 Da
Monoisotopic Mass165.89557 Da
IUPAC Namealuminium(3+) ion calcium sodium oxosilanebis(olate)
Traditional Namealuminium(3+) ion calcium sodium oxosilanebis(olate)
CAS Registry NumberNot Available
SMILES
[Na+].[Al+3].[Ca++].[O-][Si]([O-])=O
InChI Identifier
InChI=1S/Al.Ca.Na.O3Si/c;;;1-4(2)3/q+3;+2;+1;-2
InChI KeyOIPCKJDQCBSIIP-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 calcium salt
    • 

  • 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 IDFDB010261  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22352811  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available