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Showing NP-Card for Potassium propionate (NP0338629)

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Record Information
Version2.0
Created at2024-09-11 16:30:24 UTC
Updated at2024-09-11 16:30:25 UTC
NP-MRD IDNP0338629
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium propionate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338629 (Potassium propionate)


  Mrv0541 02241221482D          

  6  4  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    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0000    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
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338629 (Potassium propionate)

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3D SDF for NP0338629 (Potassium propionate)

  Mrv0541 02241221482D          

  6  4  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    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0000    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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338629

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2.K/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1

> <INCHI_KEY>
BWILYWWHXDGKQA-UHFFFAOYSA-M

> <FORMULA>
C3H5KO2

> <MOLECULAR_WEIGHT>
112.1689

> <EXACT_MASS>
111.992661265

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.838558432519621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium propanoate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1077

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium propionate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338629 (Potassium propionate)
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PDB for NP0338629 (Potassium propionate)
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       0.000   0.000   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       3.960   0.770   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.000   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0338629 (Potassium propionate)
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SMILES for NP0338629 (Potassium propionate)
[K+].CCC([O-])=O
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INCHI for NP0338629 (Potassium propionate)
InChI=1S/C3H6O2.K/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
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Synonyms
ValueSource
Potassium propionic acidGenerator
Chemical FormulaC3H5KO2
Average Mass112.1689 Da
Monoisotopic Mass111.99266 Da
IUPAC Namepotassium propanoate
Traditional Namepotassium propionate
CAS Registry NumberNot Available
SMILES
[K+].CCC([O-])=O
InChI Identifier
InChI=1S/C3H6O2.K/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
InChI KeyBWILYWWHXDGKQA-UHFFFAOYSA-M
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 organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid salts  
Alternative Parents
Substituents
  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic potassium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.34ALOGPS
logP0.48ChemAxon
logS0.34ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.11 m³·mol⁻¹ChemAxon
Polarizability6.84 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 IDFDB008286  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium propanoate  
METLIN IDNot Available
PubChem Compound71078  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available