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Showing NP-Card for Potassium glycerophosphate (NP0338379)

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Record Information
Version2.0
Created at2024-09-11 15:09:16 UTC
Updated at2024-09-11 15:09:16 UTC
NP-MRD IDNP0338379
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium glycerophosphate
Description Based on a literature review very few articles have been published on Potassium glycerophosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338379 (Potassium glycerophosphate)


  Mrv2104 05262317412D          

 26 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7679    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2238    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -3.7321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2442   -3.0176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -2.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6567   -2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -3.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -4.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020   -3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165   -3.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   7  -1  17  -1  19  -1
M  END
Download

3D MOL for NP0338379 (Potassium glycerophosphate)

Download
3D SDF for NP0338379 (Potassium glycerophosphate)

  Mrv2104 05262317412D          

 26 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7679    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2238    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -3.7321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2442   -3.0176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -2.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6567   -2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -3.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -4.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020   -3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165   -3.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   7  -1  17  -1  19  -1
M  END
> <DATABASE_ID>
NP0338379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].[K+].[K+].[K+].OCC(O)COP([O-])([O-])=O.OCCC(CCO)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C5H13O6P.C3H9O6P.4K/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;;;/q;;4*+1/p-4

> <INCHI_KEY>
AJRDRRBLSSWSKM-UHFFFAOYNA-J

> <FORMULA>
C8H18K4O12P2

> <MOLECULAR_WEIGHT>
524.561

> <EXACT_MASS>
523.88217598

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
16.68085629259676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrapotassium 3-(phosphonatooxy)pentane-1,5-diol 3-(phosphonatooxy)propane-1,2-diol

> <JCHEM_LOGP>
-1.842660576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.666939885936394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6404602430865223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.410186435718031

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
38.8764

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrapotassium 3-(phosphonatooxy)pentane-1,5-diol glycerol 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338379 (Potassium glycerophosphate)
Download
PDB for NP0338379 (Potassium glycerophosphate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  K   UNK     0       0.000   0.000   0.000  0.00  0.00           K+1
HETATM    2  K   UNK     0       1.650   0.000   0.000  0.00  0.00           K+1
HETATM    3  K   UNK     0       3.300   0.000   0.000  0.00  0.00           K+1
HETATM    4  K   UNK     0       0.000  -6.018   0.000  0.00  0.00           K+1
HETATM    5  O   UNK     0       7.397  -3.080   0.000  0.00  0.00           O-1
HETATM    6  P   UNK     0       6.627  -4.414   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       5.294  -3.644   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       5.857  -5.747   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.961  -5.184   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.961  -6.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.627  -7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.294  -6.724   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.960  -7.494   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.295  -7.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.628  -6.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.962  -7.494   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      16.486  -6.967   0.000  0.00  0.00           O-1
HETATM   18  P   UNK     0      17.256  -5.633   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      15.922  -4.863   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      18.026  -4.299   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.589  -6.403   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.923  -5.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.257  -6.403   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.257  -7.943   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.590  -5.633   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.924  -6.403   0.000  0.00  0.00           O+0
CONECT    5    6                                                            
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   40    0
END

Download
3D PDB for NP0338379 (Potassium glycerophosphate)
Download
SMILES for NP0338379 (Potassium glycerophosphate)
[K+].[K+].[K+].[K+].OCC(O)COP([O-])([O-])=O.OCCC(CCO)OP([O-])([O-])=O
Download
INCHI for NP0338379 (Potassium glycerophosphate)
InChI=1/C5H13O6P.C3H9O6P.4K/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;;;/q;;4*+1/p-4
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View in JSmol
Synonyms
ValueSource
Potassium glycerophosphoric acidGenerator
Chemical FormulaC8H18K4O12P2
Average Mass524.5610 Da
Monoisotopic Mass523.88218 Da
IUPAC Nametetrapotassium 3-(phosphonatooxy)pentane-1,5-diol 3-(phosphonatooxy)propane-1,2-diol
Traditional Nametetrapotassium 3-(phosphonatooxy)pentane-1,5-diol glycerol 1-phosphate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[K+].OCC(O)COP([O-])([O-])=O.OCCC(CCO)OP([O-])([O-])=O
InChI Identifier
InChI=1/C5H13O6P.C3H9O6P.4K/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;;;/q;;4*+1/p-4
InChI KeyAJRDRRBLSSWSKM-UHFFFAOYNA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.8ChemAxon
pKa (Strongest Acidic)1.64ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity38.88 m³·mol⁻¹ChemAxon
Polarizability16.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
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