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Showing NP-Card for Potassium lactate (NP0338448)

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Record Information
Version2.0
Created at2024-09-11 15:31:39 UTC
Updated at2024-09-11 15:31:39 UTC
NP-MRD IDNP0338448
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium lactate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338448 (Potassium lactate)


  Mrv2104 05262318032D          

  7  5  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
    2.1214    0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338448 (Potassium lactate)

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3D SDF for NP0338448 (Potassium lactate)

  Mrv2104 05262318032D          

  7  5  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
    2.1214    0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].CC(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C3H6O3.K/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1

> <INCHI_KEY>
PHZLMBHDXVLRIX-UHFFFAOYNA-M

> <FORMULA>
C3H5KO3

> <MOLECULAR_WEIGHT>
128.168

> <EXACT_MASS>
127.98757551

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.643537885221374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 2-hydroxypropanoate

> <JCHEM_LOGP>
-0.47182951800000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.593508084825759

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669649383241333

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.676900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium lactate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338448 (Potassium lactate)
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PDB for NP0338448 (Potassium lactate)
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  O   UNK     0       3.960   0.385   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294  -0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294  -1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.627   1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.961  -0.385   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   10    0
END

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3D PDB for NP0338448 (Potassium lactate)
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SMILES for NP0338448 (Potassium lactate)
[K+].CC(O)C([O-])=O
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INCHI for NP0338448 (Potassium lactate)
InChI=1/C3H6O3.K/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1
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SynonymsNot Available
Chemical FormulaC3H5KO3
Average Mass128.1680 Da
Monoisotopic Mass127.98758 Da
IUPAC Namepotassium 2-hydroxypropanoate
Traditional Namepotassium lactate
CAS Registry NumberNot Available
SMILES
[K+].CC(O)C([O-])=O
InChI Identifier
InChI=1/C3H6O3.K/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1
InChI KeyPHZLMBHDXVLRIX-UHFFFAOYNA-M
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-0.47ChemAxon
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.68 m³·mol⁻¹ChemAxon
Polarizability7.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available