NP-MRD: Showing NP-Card for Calcium trimetaphosphate (NP0336190)

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Record Information

Version

2.0

Created at

2024-09-11 05:08:33 UTC

Updated at

2024-09-11 05:08:33 UTC

NP-MRD ID

NP0336190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calcium trimetaphosphate

Description

Calcium trimetaphosphate 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. Calcium trimetaphosphate is possibly neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241211162D          

 27 23  0  0  0  0            999 V2000
   -1.7370    0.7586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    1.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    0.7586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.7586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -0.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    1.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    1.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.9995    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.9995    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.9995    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  3  25   2  26   2  27   2
M  END


  Mrv0541 02241211162D          

 27 23  0  0  0  0            999 V2000
   -1.7370    0.7586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    1.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    0.7586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.7586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -0.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    1.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    1.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.9995    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.9995    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.9995    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  3  25   2  26   2  27   2
M  END
> <DATABASE_ID>
NP0336190

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/3Ca.H6O18P6/c;;;1-19(2,3)21(7,8,9)23(13,14,15)24(16,17,18)22(10,11,12)20(4,5)6/h;;;(H,1,2,3)(H,4,5,6)(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)/q3*+2;

> <INCHI_KEY>
NKVQBWYELZPBBL-UHFFFAOYSA-N

> <FORMULA>
Ca3H6O18P6

> <MOLECULAR_WEIGHT>
600.113

> <EXACT_MASS>
599.685755925

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.716458949265053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium {hydroxy[hydroxy({hydroxy[hydroxy(hydroxyphospho)phospho]phospho})phospho]phospho}(oxo)phosphinic acid

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
326.2199999999999

> <JCHEM_REFRACTIVITY>
64.53280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium hydroxy(hydroxy(hydroxy(hydroxy(hydroxyphospho)phospho)phospho)phospho)phospho(oxo)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  P   UNK     0      -3.242   1.416   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      -1.908   2.186   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      -0.575   1.416   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0       0.757   2.186   0.000  0.00  0.00           P+0
HETATM    5  P   UNK     0       2.091   1.416   0.000  0.00  0.00           P+0
HETATM    6  P   UNK     0       3.422   2.186   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       4.756   1.416   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.910   2.591   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.422   3.732   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.091  -0.118   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.422   0.651   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.757   0.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.244   2.591   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.757   3.732   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.321   0.087   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.575  -0.118   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.662   0.328   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.575   2.955   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.678   3.520   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.511   3.673   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.306   0.698   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.576   2.186   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.782   1.416   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.640  -0.072   0.000  0.00  0.00           O+0
HETATM   25 Ca   UNK     0      -1.267  -3.732   0.000  0.00  0.00          Ca+2
HETATM   26 Ca   UNK     0       2.478  -3.732   0.000  0.00  0.00          Ca+2
HETATM   27 Ca   UNK     0      -4.910  -3.732   0.000  0.00  0.00          Ca+2
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   19   20                                             
CONECT    2   21                                        
CONECT    3    2    4   16   17                                             
CONECT    3   18                                        
CONECT    4    3    5   12   13                                             
CONECT    4   14                                        
CONECT    5    4    6   10   11                                             
CONECT    5   15                                        
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    2                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   46    0
END

View in JSmol

Synonyms

Value	Source
Calcium trimetaphosphoric acid	Generator
Tricalcium [hydroxy(hydroxyphospho)phospho]({hydroxy[hydroxy(hydroxyphospho)phospho]phospho})oxophosphinate	Generator

Chemical Formula

Ca₃H₆O₁₈P₆

Average Mass

600.1130 Da

Monoisotopic Mass

599.68576 Da

IUPAC Name

tricalcium {hydroxy[hydroxy({hydroxy[hydroxy(hydroxyphospho)phospho]phospho})phospho]phospho}(oxo)phosphinic acid

Traditional Name

tricalcium hydroxy(hydroxy(hydroxy(hydroxy(hydroxyphospho)phospho)phospho)phospho)phospho(oxo)phosphinic acid

CAS Registry Number

Not Available

SMILES

[Ca++].[Ca++].[Ca++].O[P](=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)=O

InChI Identifier

InChI=1S/3Ca.H6O18P6/c;;;1-19(2,3)21(7,8,9)23(13,14,15)24(16,17,18)22(10,11,12)20(4,5)6/h;;;(H,1,2,3)(H,4,5,6)(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)/q3*+2;

InChI Key

NKVQBWYELZPBBL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Alkaline earth metal organides

Sub Class

Alkaline earth metal oxides

Direct Parent

Alkaline earth metal oxides

Alternative Parents

Inorganic oxides

Substituents

Alkaline earth metal oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	326.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.53 m³·mol⁻¹	ChemAxon
Polarizability	30.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038053

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017264

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Calcium trimetaphosphate (NP0336190)

MOL for NP0336190 (Calcium trimetaphosphate)

3D MOL for NP0336190 (Calcium trimetaphosphate)

3D SDF for NP0336190 (Calcium trimetaphosphate)

3D-SDF for NP0336190 (Calcium trimetaphosphate)

PDB for NP0336190 (Calcium trimetaphosphate)

3D PDB for NP0336190 (Calcium trimetaphosphate)

SMILES for NP0336190 (Calcium trimetaphosphate)

INCHI for NP0336190 (Calcium trimetaphosphate)

Structure for NP0336190 (Calcium trimetaphosphate)

3D Structure for NP0336190 (Calcium trimetaphosphate)