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Showing NP-Card for Calcium phosphate (1:2) (NP0336564)

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Record Information
Version2.0
Created at2024-09-11 06:52:37 UTC
Updated at2024-09-11 06:52:38 UTC
NP-MRD IDNP0336564
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium phosphate (1:2)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336564 (Calcium phosphate (1:2))


  Mrv0541 02241214262D          

 11  8  0  0  0  0            999 V2000
   -2.7222   -1.5259    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.6184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8255   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    1.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    2.2684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0730    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  3   1   2   4  -1   9  -1
M  END
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3D MOL for NP0336564 (Calcium phosphate (1:2))

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3D SDF for NP0336564 (Calcium phosphate (1:2))

  Mrv0541 02241214262D          

 11  8  0  0  0  0            999 V2000
   -2.7222   -1.5259    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.6184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8255   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    1.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    2.2684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0730    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  3   1   2   4  -1   9  -1
M  END
> <DATABASE_ID>
NP0336564

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
YYRMJZQKEFZXMX-UHFFFAOYSA-L

> <FORMULA>
CaH4O8P2

> <MOLECULAR_WEIGHT>
234.052

> <EXACT_MASS>
233.900731283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527164552344063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium didihydrogen 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>
80.59

> <JCHEM_REFRACTIVITY>
13.5302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium didihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336564 (Calcium phosphate (1:2))
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PDB for NP0336564 (Calcium phosphate (1:2))
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 Ca   UNK     0      -5.081  -2.848   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       3.079  -4.234   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       3.079  -2.694   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       3.079  -1.154   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       1.541  -2.694   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.619  -2.694   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.541   1.154   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       3.541   2.694   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       3.541   4.234   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.003   2.694   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.081   2.694   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   16    0
END

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3D PDB for NP0336564 (Calcium phosphate (1:2))
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SMILES for NP0336564 (Calcium phosphate (1:2))
[Ca++].OP(O)([O-])=O.OP(O)([O-])=O
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INCHI for NP0336564 (Calcium phosphate (1:2))
InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
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Synonyms
ValueSource
Acid calcium phosphateChEBI
Ca(H2PO4)2ChEBI
Calcium biphosphateChEBI
Calcium bis(dihydrogen phosphate)ChEBI
Calcium dihydrogen orthophosphateChEBI
Calcium superphosphateChEBI
Monobasic calcium phosphateChEBI
Monocalcium orthophosphateChEBI
Monocalcium phosphateChEBI
Monocalcium phosphate, monobasicChEBI
Phosphoric acid, calcium salt (2:1)ChEBI
Primary calcium phosphateChEBI
Acid calcium phosphoric acidGenerator
Calcium biphosphoric acidGenerator
Calcium bis(dihydrogen phosphoric acid)Generator
Calcium dihydrogen orthophosphoric acidGenerator
Calcium superphosphoric acidGenerator
Monobasic calcium phosphoric acidGenerator
Monocalcium orthophosphoric acidGenerator
Monocalcium phosphoric acidGenerator
Monocalcium phosphoric acid, monobasicGenerator
Phosphate, calcium salt (2:1)Generator
Primary calcium phosphoric acidGenerator
Calcium phosphoric acid (1:2)Generator
Calcium phosphate, monobasicMeSH
Calcium bisphosphateMeSH
Chemical FormulaCaH4O8P2
Average Mass234.0520 Da
Monoisotopic Mass233.90073 Da
IUPAC Namecalcium didihydrogen phosphate
Traditional Namecalcium didihydrogen phosphate
CAS Registry NumberNot Available
SMILES
[Ca++].OP(O)([O-])=O.OP(O)([O-])=O
InChI Identifier
InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
InChI KeyYYRMJZQKEFZXMX-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 Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.53 m³·mol⁻¹ChemAxon
Polarizability5.53 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 IDFDB013367  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13556  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium_phosphate  
METLIN IDNot Available
PubChem Compound24454  
PDB IDNot Available
ChEBI ID35433  
Good Scents IDNot Available
References
General ReferencesNot Available