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Showing NP-Card for Polymeric potassium metaphosphate (NP0336230)

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Record Information
Version2.0
Created at2024-09-11 05:18:45 UTC
Updated at2024-09-11 05:18:46 UTC
NP-MRD IDNP0336230
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolymeric potassium metaphosphate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336230 (Polymeric potassium metaphosphate)


  Mrv0541 02241211222D          

 15 12  0  0  0  0            999 V2000
   -4.4474   -0.6807    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.7609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.7609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8038    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.7609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    1.4821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4474    0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -0.4403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.1616    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.4821    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.8410    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  6   1   1   4  -1   8  -1  13  -1  14   1  15   1
M  END
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3D MOL for NP0336230 (Polymeric potassium metaphosphate)

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3D SDF for NP0336230 (Polymeric potassium metaphosphate)

  Mrv0541 02241211222D          

 15 12  0  0  0  0            999 V2000
   -4.4474   -0.6807    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.7609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.7609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8038    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.7609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    1.4821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4474    0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -0.4403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.1616    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.4821    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.8410    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  6   1   1   4  -1   8  -1  13  -1  14   1  15   1
M  END
> <DATABASE_ID>
NP0336230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].[K+].[K+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/3K.H3O9P3/c;;;1-10(2)7-11(3,4)9-12(5,6)8-10/h;;;(H,1,2)(H,3,4)(H,5,6)/q3*+1;/p-3

> <INCHI_KEY>
SUZJDLRVEPUNJG-UHFFFAOYSA-K

> <FORMULA>
K3O9P3

> <MOLECULAR_WEIGHT>
354.2108

> <EXACT_MASS>
353.766636717

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.177240782668765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tripotassium trioxo-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-tris(olate)

> <JCHEM_LOGP>
-1.2653954369999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.2827363124691376

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.397829646092692

> <JCHEM_POLAR_SURFACE_AREA>
148.08

> <JCHEM_REFRACTIVITY>
29.25360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tripotassium trimetaphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336230 (Polymeric potassium metaphosphate)
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PDB for NP0336230 (Polymeric potassium metaphosphate)
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  K   UNK     0      -8.302  -1.271   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       4.114  -0.074   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       4.114   1.420   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       2.619   1.420   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.367   2.767   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.460   2.168   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       6.806   1.420   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       7.554   2.767   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       8.302   1.420   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.806  -0.074   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       5.460  -0.822   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       4.712  -2.168   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.208  -2.168   0.000  0.00  0.00           O-1
HETATM   14  K   UNK     0      -3.663  -2.767   0.000  0.00  0.00           K+1
HETATM   15  K   UNK     0      -1.719  -1.570   0.000  0.00  0.00           K+1
CONECT    2    3   11                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11    2   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   24    0
END

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3D PDB for NP0336230 (Polymeric potassium metaphosphate)
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SMILES for NP0336230 (Polymeric potassium metaphosphate)
[K+].[K+].[K+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
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INCHI for NP0336230 (Polymeric potassium metaphosphate)
InChI=1S/3K.H3O9P3/c;;;1-10(2)7-11(3,4)9-12(5,6)8-10/h;;;(H,1,2)(H,3,4)(H,5,6)/q3*+1;/p-3
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Synonyms
ValueSource
Polymeric potassium metaphosphoric acidGenerator
Chemical FormulaK3O9P3
Average Mass354.2108 Da
Monoisotopic Mass353.76664 Da
IUPAC Nametripotassium trioxo-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-tris(olate)
Traditional Nametripotassium trimetaphosphate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
InChI Identifier
InChI=1S/3K.H3O9P3/c;;;1-10(2)7-11(3,4)9-12(5,6)8-10/h;;;(H,1,2)(H,3,4)(H,5,6)/q3*+1;/p-3
InChI KeySUZJDLRVEPUNJG-UHFFFAOYSA-K
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 alkali 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 alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal phosphates  
Direct ParentAlkali metal phosphates  
Alternative Parents
Substituents
  • Alkali metal phosphate
    • 

  • Inorganic oxide
    • 

  • Inorganic 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-1.3ChemAxon
pKa (Strongest Acidic)0.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area148.08 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.25 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014101  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24899680  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available