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Showing NP-Card for Calcium aluminosilicate (NP0335287)

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Record Information
Version2.0
Created at2024-09-11 00:54:46 UTC
Updated at2024-09-11 00:54:47 UTC
NP-MRD IDNP0335287
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium aluminosilicate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335287 (Calcium aluminosilicate)


  Mrv0541 02241208442D          

 19 12  0  0  0  0            999 V2000
   -3.4217    1.1172    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.7044    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.1172    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.2354    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.2354    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0866    0.9933    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6700    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7007    0.9933    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2841    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  8   1   2   2   3   3   3   6  -1   7  -1  10  -1  11  -1  14  -1
M  CHG  3  15  -1  18  -1  19  -1
M  END
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3D MOL for NP0335287 (Calcium aluminosilicate)

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3D SDF for NP0335287 (Calcium aluminosilicate)

  Mrv0541 02241208442D          

 19 12  0  0  0  0            999 V2000
   -3.4217    1.1172    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.7044    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.1172    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.2354    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.2354    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0866    0.9933    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6700    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7007    0.9933    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2841    0.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  8   1   2   2   3   3   3   6  -1   7  -1  10  -1  11  -1  14  -1
M  CHG  3  15  -1  18  -1  19  -1
M  END
> <DATABASE_ID>
NP0335287

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2Al.Ca.4O3Si/c;;;4*1-4(2)3/q2*+3;+2;4*-2

> <INCHI_KEY>
WNCYAPRTYDMSFP-UHFFFAOYSA-N

> <FORMULA>
Al2CaO12Si4

> <MOLECULAR_WEIGHT>
398.376

> <EXACT_MASS>
397.772349633

> <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>
dialuminium(3+) ion calcium tetrakis(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>
dialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335287 (Calcium aluminosilicate)
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PDB for NP0335287 (Calcium aluminosilicate)
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 Ca   UNK     0      -6.387   2.085   0.000  0.00  0.00          Ca+2
HETATM    2 Al   UNK     0      -5.052   1.315   0.000  0.00  0.00          Al+3
HETATM    3 Al   UNK     0      -3.716   2.085   0.000  0.00  0.00          Al+3
HETATM    4 Si   UNK     0       5.298  -2.306   0.000  0.00  0.00          Si+0
HETATM    5  O   UNK     0       5.298  -0.765   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.209  -3.395   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       6.387  -3.395   0.000  0.00  0.00           O-1
HETATM    8 Si   UNK     0       0.316  -2.306   0.000  0.00  0.00          Si+0
HETATM    9  O   UNK     0       0.316  -0.765   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.773  -3.395   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       1.405  -3.395   0.000  0.00  0.00           O-1
HETATM   12 Si   UNK     0       0.162   1.854   0.000  0.00  0.00          Si+0
HETATM   13  O   UNK     0       0.162   3.395   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.927   0.765   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       1.251   0.765   0.000  0.00  0.00           O-1
HETATM   16 Si   UNK     0       5.041   1.854   0.000  0.00  0.00          Si+0
HETATM   17  O   UNK     0       5.041   3.395   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.952   0.765   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       6.130   0.765   0.000  0.00  0.00           O-1
CONECT    4    5    6    7                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    9   10   11                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13   14   15                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   17   18   19                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   24    0
END

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3D PDB for NP0335287 (Calcium aluminosilicate)
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SMILES for NP0335287 (Calcium aluminosilicate)
[Al+3].[Al+3].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O
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INCHI for NP0335287 (Calcium aluminosilicate)
InChI=1S/2Al.Ca.4O3Si/c;;;4*1-4(2)3/q2*+3;+2;4*-2
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View in JSmol
Synonyms
ValueSource
Calcium aluminosilicic acidGenerator
Chemical FormulaAl2CaO12Si4
Average Mass398.3760 Da
Monoisotopic Mass397.77235 Da
IUPAC Namedialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))
Traditional Namedialuminium(3+) ion calcium tetrakis(oxosilanebis(olate))
CAS Registry NumberNot Available
SMILES
[Al+3].[Al+3].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O
InChI Identifier
InChI=1S/2Al.Ca.4O3Si/c;;;4*1-4(2)3/q2*+3;+2;4*-2
InChI KeyWNCYAPRTYDMSFP-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 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 IDFDB010577  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium aluminosilicate  
METLIN IDNot Available
PubChem Compound16703067  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available