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Showing NP-Card for Calcium phosphate (1:1) (NP0338159)

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Record Information
Version2.0
Created at2024-09-11 14:05:51 UTC
Updated at2024-09-11 14:05:51 UTC
NP-MRD IDNP0338159
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium phosphate (1:1)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338159 (Calcium phosphate (1:1))


  Mrv0541 02241219572D          

  6  4  0  0  0  0            999 V2000
    1.2371   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2371    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0621    0.0000    0.0000 Ca  0  2  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
M  CHG  3   4  -1   5  -1   6   2
M  END
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3D MOL for NP0338159 (Calcium phosphate (1:1))

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3D SDF for NP0338159 (Calcium phosphate (1:1))

  Mrv0541 02241219572D          

  6  4  0  0  0  0            999 V2000
    1.2371   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2371    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0621    0.0000    0.0000 Ca  0  2  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
M  CHG  3   4  -1   5  -1   6   2
M  END
> <DATABASE_ID>
NP0338159

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
FUFJGUQYACFECW-UHFFFAOYSA-L

> <FORMULA>
CaHO4P

> <MOLECULAR_WEIGHT>
136.057

> <EXACT_MASS>
135.923836187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.235287366885043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium hydrogen phosphate

> <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>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338159 (Calcium phosphate (1:1))
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PDB for NP0338159 (Calcium phosphate (1:1))
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       2.309  -1.540   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       2.309   0.000   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       0.771   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.849   0.000   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       2.309   1.540   0.000  0.00  0.00           O-1
HETATM    6 Ca   UNK     0      -3.849   0.000   0.000  0.00  0.00          Ca+2
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0338159 (Calcium phosphate (1:1))
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SMILES for NP0338159 (Calcium phosphate (1:1))
[Ca++].OP([O-])([O-])=O
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INCHI for NP0338159 (Calcium phosphate (1:1))
InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
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Synonyms
ValueSource
CaHPO4ChEBI
Calcium hydrogen phosphateChEBI
Calcium phosphate dibasic anhydrousChEBI
Dibasic calcium phosphateChEBI
Monocalcium acid phosphateChEBI
Phosphoric acid, calcium salt (1:1)ChEBI
Secondary calcium phosphateChEBI
Calcium phosphate, dibasicKegg
CalStarKegg
Calcium hydrogen phosphoric acidGenerator
Calcium phosphoric acid dibasic anhydrousGenerator
Dibasic calcium phosphoric acidGenerator
Monocalcium acid phosphoric acidGenerator
Phosphate, calcium salt (1:1)Generator
Secondary calcium phosphoric acidGenerator
Calcium phosphoric acid, dibasicGenerator
Calcium phosphoric acid (1:1)Generator
Dibasic calcium phosphoric acid, anhydrousGenerator
Dibasic calcium phosphate, anhydrousMeSH
Calcium phosphate, dibasic, anhydrousMeSH
MonetiteMeSH
Anhydrous dibasic calcium phosphateMeSH
Calcium phosphate (cahpo4)MeSH
Chemical FormulaCaHO4P
Average Mass136.0570 Da
Monoisotopic Mass135.92384 Da
IUPAC Namecalcium hydrogen phosphate
Traditional Namecalcium hydrogen phosphate
CAS Registry NumberNot Available
SMILES
[Ca++].OP([O-])([O-])=O
InChI Identifier
InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
InChI KeyFUFJGUQYACFECW-UHFFFAOYSA-L
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 Count1ChemAxon
Polar Surface Area83.42 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.41 m³·mol⁻¹ChemAxon
Polarizability5.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT002430  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013355  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium_phosphate  
METLIN IDNot Available
PubChem Compound24441  
PDB IDNot Available
ChEBI ID32596  
Good Scents IDNot Available
References
General ReferencesNot Available