Np mrd loader

Showing NP-Card for Potassium metaphosphate (NP0338227)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:28:11 UTC
Updated at2024-09-11 14:28:12 UTC
NP-MRD IDNP0338227
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium metaphosphate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338227 (Potassium metaphosphate)


  Mrv0541 02241220102D          

 20 15  0  0  0  0            999 V2000
   -4.3273    0.3602    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.6006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.6006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6820    1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    1.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.6006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    1.3218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3273    0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.6006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -1.3218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.4020    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.5205    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6006    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0835    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.9212    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.1206    0.0000 O   0  5  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
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  8   1   1   4  -1   8  -1  13  -1  14   1  15   1  16   1  20  -1
M  END
Download

3D MOL for NP0338227 (Potassium metaphosphate)

Download
3D SDF for NP0338227 (Potassium metaphosphate)

  Mrv0541 02241220102D          

 20 15  0  0  0  0            999 V2000
   -4.3273    0.3602    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.6006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.6006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6820    1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    1.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.6006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    1.3218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3273    0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.6006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -1.3218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.4020    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.5205    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6006    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0835    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.9212    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.1206    0.0000 O   0  5  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
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  8   1   1   4  -1   8  -1  13  -1  14   1  15   1  16   1  20  -1
M  END
> <DATABASE_ID>
NP0338227

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/4K.H3O9P3.HO3P/c;;;;1-10(2)7-11(3,4)9-12(5,6)8-10;1-4(2)3/h;;;;(H,1,2)(H,3,4)(H,5,6);(H,1,2,3)/q4*+1;;/p-4

> <INCHI_KEY>
KVTDAUFEDONUBB-UHFFFAOYSA-J

> <FORMULA>
K4O12P4

> <MOLECULAR_WEIGHT>
472.281

> <EXACT_MASS>
471.688848956

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

> <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>
tetrapotassium trimetaphosphate trioxidophosphate(1-)

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338227 (Potassium metaphosphate)
Download
PDB for NP0338227 (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      -8.078   0.672   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       3.888  -0.373   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       3.888   1.121   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       2.392   1.121   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.140   2.467   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.234   1.869   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       6.582   1.121   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       7.330   2.467   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       8.078   1.121   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.582  -0.373   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       5.234  -1.121   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       4.486  -2.467   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.982  -2.467   0.000  0.00  0.00           O-1
HETATM   14  K   UNK     0       1.047  -2.617   0.000  0.00  0.00           K+1
HETATM   15  K   UNK     0       0.449  -0.972   0.000  0.00  0.00           K+1
HETATM   16  K   UNK     0       0.000   1.121   0.000  0.00  0.00           K+1
HETATM   17  O   UNK     0      -3.889   2.617   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -5.385   1.720   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -6.731   2.617   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.385   0.225   0.000  0.00  0.00           O-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                                                            
CONECT   17   18                                                            
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   30    0
END

Download
3D PDB for NP0338227 (Potassium metaphosphate)
Download
SMILES for NP0338227 (Potassium metaphosphate)
[K+].[K+].[K+].[K+].[O-]P(=O)=O.[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
Download
INCHI for NP0338227 (Potassium metaphosphate)
InChI=1S/4K.H3O9P3.HO3P/c;;;;1-10(2)7-11(3,4)9-12(5,6)8-10;1-4(2)3/h;;;;(H,1,2)(H,3,4)(H,5,6);(H,1,2,3)/q4*+1;;/p-4
Download
View in JSmol
Synonyms
ValueSource
Potassium metaphosphoric acidGenerator
Chemical FormulaK4O12P4
Average Mass472.2810 Da
Monoisotopic Mass471.68885 Da
IUPAC Nametetrapotassium trioxo-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-tris(olate) oxophosphinate
Traditional Nametetrapotassium trimetaphosphate trioxidophosphate(1-)
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[K+].[O-]P(=O)=O.[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
InChI Identifier
InChI=1S/4K.H3O9P3.HO3P/c;;;;1-10(2)7-11(3,4)9-12(5,6)8-10;1-4(2)3/h;;;;(H,1,2)(H,3,4)(H,5,6);(H,1,2,3)/q4*+1;;/p-4
InChI KeyKVTDAUFEDONUBB-UHFFFAOYSA-J
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 IDFDB013354  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available