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Showing NP-Card for Calcium phosphate (3:2) (NP0336880)

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Record Information
Version2.0
Created at2024-09-11 08:15:53 UTC
Updated at2024-09-11 08:15:53 UTC
NP-MRD IDNP0336880
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium phosphate (3:2)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336880 (Calcium phosphate (3:2))


  Mrv0541 02241215312D          

 13  8  0  0  0  0            999 V2000
    2.0210   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    0.0408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0210    0.8659    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -3.5886    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -5.8987    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.0408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7834    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  8   3  -1   4  -1   5  -1   6   2   7   2   8   2  11  -1  12  -1
M  CHG  1  13  -1
M  END
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3D MOL for NP0336880 (Calcium phosphate (3:2))

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3D SDF for NP0336880 (Calcium phosphate (3:2))

  Mrv0541 02241215312D          

 13  8  0  0  0  0            999 V2000
    2.0210   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    0.0408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0210    0.8659    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -3.5886    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -5.8987    0.0408    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.0408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7834    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.0408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  8   3  -1   4  -1   5  -1   6   2   7   2   8   2  11  -1  12  -1
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
NP0336880

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6

> <INCHI_KEY>
QORWJWZARLRLPR-UHFFFAOYSA-H

> <FORMULA>
Ca3O8P2

> <MOLECULAR_WEIGHT>
310.177

> <EXACT_MASS>
309.794613465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium diphosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336880 (Calcium phosphate (3:2))
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PDB for NP0336880 (Calcium phosphate (3:2))
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  O   UNK     0       3.773  -1.462   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       3.773   0.076   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       5.313   0.076   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       3.773   1.616   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       2.234   0.076   0.000  0.00  0.00           O-1
HETATM    6 Ca   UNK     0      -2.386   0.076   0.000  0.00  0.00          Ca+2
HETATM    7 Ca   UNK     0      -6.699   0.076   0.000  0.00  0.00          Ca+2
HETATM    8 Ca   UNK     0     -11.011   0.076   0.000  0.00  0.00          Ca+2
HETATM    9  O   UNK     0       9.471  -1.616   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       9.471  -0.076   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      11.011  -0.076   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       9.471   1.462   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       7.931  -0.076   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    9   10                                                            
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   16    0
END

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3D PDB for NP0336880 (Calcium phosphate (3:2))
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SMILES for NP0336880 (Calcium phosphate (3:2))
[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
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INCHI for NP0336880 (Calcium phosphate (3:2))
InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
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View in JSmol
Synonyms
ValueSource
Ca3(PO4)2ChEBI
Calcigenol simpleChEBI
Calcium orthophosphateChEBI
Calcium phosphateChEBI
Calcium phosphate tribasicChEBI
SynthosChEBI
Tertiary calcium phosphateChEBI
Tribasic calcium phosphateChEBI
Tricalcium diphosphateChEBI
Tricalcium orthophosphateChEBI
Tricalcium phosphateChEBI
PostureKegg
Calcium orthophosphoric acidGenerator
Calcium phosphoric acidGenerator
Calcium phosphoric acid tribasicGenerator
Tertiary calcium phosphoric acidGenerator
Tribasic calcium phosphoric acidGenerator
Tricalcium diphosphoric acidGenerator
Tricalcium orthophosphoric acidGenerator
Tricalcium phosphoric acidGenerator
Calcium phosphoric acid (3:2)Generator
Chemical FormulaCa3O8P2
Average Mass310.1770 Da
Monoisotopic Mass309.79461 Da
IUPAC Nametricalcium diphosphate
Traditional Nametricalcium diphosphate
CAS Registry NumberNot Available
SMILES
[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
InChI KeyQORWJWZARLRLPR-UHFFFAOYSA-H
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 phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, 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 phosphates  
Direct ParentAlkaline earth metal phosphates  
Alternative Parents
Substituents
  • Alkaline earth metal phosphate
    • 

  • Inorganic calcium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
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-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.29 m³·mol⁻¹ChemAxon
Polarizability4.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT002431  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013356  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC08136  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium_phosphate  
METLIN IDNot Available
PubChem Compound24456  
PDB IDNot Available
ChEBI ID9679  
Good Scents IDNot Available
References
General ReferencesNot Available