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Showing NP-Card for (±)-Glycerol 1-monophosphate K salt (1:2) (NP0337647)

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Record Information
Version2.0
Created at2024-09-11 11:45:51 UTC
Updated at2024-09-11 11:45:51 UTC
NP-MRD IDNP0337647
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-Glycerol 1-monophosphate K salt (1:2)
Description(±)-Glycerol 1-monophosphate K salt (1:2) Belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Based on a literature review very few articles have been published on (±)-Glycerol 1-monophosphate K salt (1:2).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))


  Mrv2104 05262314182D          

 12  9  0  0  0  0            999 V2000
   -0.3327   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.2368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.2175    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.9326    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  4   3  -1   4  -1  11   1  12   1
M  END
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3D MOL for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))

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3D SDF for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))

  Mrv2104 05262314182D          

 12  9  0  0  0  0            999 V2000
   -0.3327   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.2368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.2175    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.9326    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  4   3  -1   4  -1  11   1  12   1
M  END
> <DATABASE_ID>
NP0337647

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C3H9O6P.2K/c4-1-3(5)2-9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2

> <INCHI_KEY>
CHFUHGDBYUITQJ-UHFFFAOYNA-L

> <FORMULA>
C3H7K2O6P

> <MOLECULAR_WEIGHT>
248.253

> <EXACT_MASS>
247.92543792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.931555203726349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium 3-(phosphonatooxy)propane-1,2-diol

> <JCHEM_LOGP>
-1.9625800539999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.533552281214722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
29.145599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium glycerophosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))
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PDB for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))
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  O   UNK     0      -0.621  -3.849   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -0.621  -2.309   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -2.161  -2.309   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.919  -2.309   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -0.621  -0.769   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.956  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.956   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.291   2.309   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.291   3.849   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.621   2.309   0.000  0.00  0.00           O+0
HETATM   11  K   UNK     0       3.291  -2.273   0.000  0.00  0.00           K+1
HETATM   12  K   UNK     0       3.188  -3.608   0.000  0.00  0.00           K+1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   18    0
END

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3D PDB for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))
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SMILES for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))
[K+].[K+].OCC(O)COP([O-])([O-])=O
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INCHI for NP0337647 ((±)-Glycerol 1-monophosphate K salt (1:2))
InChI=1/C3H9O6P.2K/c4-1-3(5)2-9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
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View in JSmol
Synonyms
ValueSource
(±)-glycerol 1-monophosphoric acid K salt (1:2)Generator
Chemical FormulaC3H7K2O6P
Average Mass248.2530 Da
Monoisotopic Mass247.92544 Da
IUPAC Namedipotassium 3-(phosphonatooxy)propane-1,2-diol
Traditional Namepotassium glycerophosphate
CAS Registry NumberNot Available
SMILES
[K+].[K+].OCC(O)COP([O-])([O-])=O
InChI Identifier
InChI=1/C3H9O6P.2K/c4-1-3(5)2-9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
InChI KeyCHFUHGDBYUITQJ-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as glycerophosphates. These are compounds containing a glycerol linked to a phosphate group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphates  
Direct ParentGlycerophosphates  
Alternative Parents
Substituents
  • Sn-glycerol-3-phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • 1,2-diol
    • 

  • Secondary alcohol
    • 

  • Organic alkali metal salt
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic salt
    • 

  • Organic potassium salt
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-2ChemAxon
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.15 m³·mol⁻¹ChemAxon
Polarizability12.93 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 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