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Showing NP-Card for Tricalcium silicate (NP0337464)

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Record Information
Version2.0
Created at2024-09-11 10:58:31 UTC
Updated at2024-09-11 10:58:32 UTC
NP-MRD IDNP0337464
Secondary Accession NumbersNone
Natural Product Identification
Common NameTricalcium silicate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337464 (Tricalcium silicate)


  Mrv0541 10261203042D          

  9  5  0  0  0  0            999 V2000
   -0.0221    0.3094    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.3094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0221    1.1344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0221   -0.5156    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8397    1.0754    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.4125    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.4788    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  6   2  -1   3  -1   4  -1   5  -1   6   2   7   2
M  END
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3D MOL for NP0337464 (Tricalcium silicate)

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3D SDF for NP0337464 (Tricalcium silicate)

  Mrv0541 10261203042D          

  9  5  0  0  0  0            999 V2000
   -0.0221    0.3094    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.3094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0221    1.1344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0221   -0.5156    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8397    1.0754    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.4125    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.4788    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  6   2  -1   3  -1   4  -1   5  -1   6   2   7   2
M  END
> <DATABASE_ID>
NP0337464

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;

> <INCHI_KEY>
BCAARMUWIRURQS-UHFFFAOYSA-N

> <FORMULA>
Ca3O5Si

> <MOLECULAR_WEIGHT>
228.317

> <EXACT_MASS>
227.839273108

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.139216210398555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium oxocalcium silicate

> <JCHEM_LOGP>
-2.6008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358981612572368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822075785408108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800283011255641

> <JCHEM_POLAR_SURFACE_AREA>
92.24

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dicalcium calcium oxide orthosilicate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337464 (Tricalcium silicate)
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PDB for NP0337464 (Tricalcium silicate)
HEADER    PROTEIN                                 26-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-OCT-12         0                                  
HETATM    1 Si   UNK     0      -0.041   0.578   0.000  0.00  0.00          Si+0
HETATM    2  O   UNK     0       1.499   0.564   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.581   0.578   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -0.041   2.118   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -0.041  -0.962   0.000  0.00  0.00           O-1
HETATM    6 Ca   UNK     0       1.567   2.007   0.000  0.00  0.00          Ca+2
HETATM    7 Ca   UNK     0      -1.815  -0.770   0.000  0.00  0.00          Ca+2
HETATM    8 Ca   UNK     0       2.337  -0.894   0.000  0.00  0.00          Ca+0
HETATM    9  O   UNK     0       3.877  -0.894   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    8    9                                                            
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   10    0
END

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3D PDB for NP0337464 (Tricalcium silicate)
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SMILES for NP0337464 (Tricalcium silicate)
[Ca++].[Ca++].O=[Ca].[O-][Si]([O-])([O-])[O-]
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INCHI for NP0337464 (Tricalcium silicate)
InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;
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Synonyms
ValueSource
Tricalcium silicic acidGenerator
Chemical FormulaCa3O5Si
Average Mass228.3170 Da
Monoisotopic Mass227.83927 Da
IUPAC Namedicalcium oxocalcium silicate
Traditional Namedicalcium calcium oxide orthosilicate
CAS Registry NumberNot Available
SMILES
[Ca++].[Ca++].O=[Ca].[O-][Si]([O-])([O-])[O-]
InChI Identifier
InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;
InChI KeyBCAARMUWIRURQS-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 calcium 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-2.6ChemAxon
pKa (Strongest Acidic)9.82ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.77 m³·mol⁻¹ChemAxon
Polarizability5.14 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 IDFDB013561  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlite  
METLIN IDNot Available
PubChem Compound25523  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available