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Showing NP-Card for Talc (NP0338034)

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Record Information
Version2.0
Created at2024-09-11 13:32:57 UTC
Updated at2024-09-11 13:32:57 UTC
NP-MRD IDNP0338034
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalc
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338034 (Talc)


  Mrv0541 10261203152D          

 19 11  0  0  0  0            999 V2000
   -0.1547    0.6261    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.4455    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -1.0902    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.7089    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    4.5375    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.9170    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    1.1786    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
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3D MOL for NP0338034 (Talc)

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3D SDF for NP0338034 (Talc)

  Mrv0541 10261203152D          

 19 11  0  0  0  0            999 V2000
   -0.1547    0.6261    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.4455    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -1.0902    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.7089    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    4.5375    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.9170    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    1.1786    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O

> <INCHI_IDENTIFIER>
InChI=1S/3Mg.4O2Si.H2O.3O/c;;;4*1-3-2;;;;/h;;;;;;;1H2;;;

> <INCHI_KEY>
FPAFDBFIGPHWGO-UHFFFAOYSA-N

> <FORMULA>
H2Mg3O12Si4

> <MOLECULAR_WEIGHT>
379.266

> <EXACT_MASS>
377.817457354

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.281146890007863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(oxomagnesium) tetrakis(silanedione) hydrate

> <JCHEM_LOGP>
-0.6577999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.532702804224158

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
2.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tris(magnesium oxide) tetrakis(silica) hydrate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338034 (Talc)
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PDB for NP0338034 (Talc)
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      -0.289   1.169   0.000  0.00  0.00          Si+0
HETATM    2  O   UNK     0       1.251   1.169   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.829   1.169   0.000  0.00  0.00           O+0
HETATM    4 Si   UNK     0      -4.070   4.565   0.000  0.00  0.00          Si+0
HETATM    5  O   UNK     0      -2.530   4.565   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.610   4.565   0.000  0.00  0.00           O+0
HETATM    7 Si   UNK     0      -4.565  -2.035   0.000  0.00  0.00          Si+0
HETATM    8  O   UNK     0      -3.025  -2.035   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.105  -2.035   0.000  0.00  0.00           O+0
HETATM   10 Si   UNK     0       4.620  -3.190   0.000  0.00  0.00          Si+0
HETATM   11  O   UNK     0       6.160  -3.190   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080  -3.190   0.000  0.00  0.00           O+0
HETATM   13 Mg   UNK     0       3.245   8.470   0.000  0.00  0.00          Mg+0
HETATM   14  O   UNK     0       4.785   8.470   0.000  0.00  0.00           O+0
HETATM   15 Mg   UNK     0       3.355   5.445   0.000  0.00  0.00          Mg+0
HETATM   16  O   UNK     0       4.895   5.445   0.000  0.00  0.00           O+0
HETATM   17 Mg   UNK     0       3.575   2.200   0.000  0.00  0.00          Mg+0
HETATM   18  O   UNK     0       5.115   2.200   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.090   8.525   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    6                                                       
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8    9                                                       
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   12                                                       
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14                                                            
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   22    0
END

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3D PDB for NP0338034 (Talc)
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SMILES for NP0338034 (Talc)
O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O
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INCHI for NP0338034 (Talc)
InChI=1S/3Mg.4O2Si.H2O.3O/c;;;4*1-3-2;;;;/h;;;;;;;1H2;;;
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View in JSmol
Synonyms
ValueSource
Talcum powderMeSH
Chemical FormulaH2Mg3O12Si4
Average Mass379.2660 Da
Monoisotopic Mass377.81746 Da
IUPAC Nametris(oxomagnesium) tetrakis(silanedione) hydrate
Traditional Nametris(magnesium oxide) tetrakis(silica) hydrate
CAS Registry NumberNot Available
SMILES
O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O
InChI Identifier
InChI=1S/3Mg.4O2Si.H2O.3O/c;;;4*1-3-2;;;;/h;;;;;;;1H2;;;
InChI KeyFPAFDBFIGPHWGO-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 oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal organides  
Sub ClassAlkaline earth metal oxides  
Direct ParentAlkaline earth metal oxides  
Alternative Parents
Substituents
  • Alkaline earth metal oxide
    • 

  • 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-0.66ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.89 m³·mol⁻¹ChemAxon
Polarizability3.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014382  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTalc  
METLIN IDNot Available
PubChem Compound16211421  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available