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Showing NP-Card for Potassium octadecanoate (NP0337778)

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Record Information
Version2.0
Created at2024-09-11 12:25:28 UTC
Updated at2024-09-11 12:25:28 UTC
NP-MRD IDNP0337778
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium octadecanoate
DescriptionPotassium octadecanoate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Potassium octadecanoate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337778 (Potassium octadecanoate)


  Mrv0541 02241218362D          

 21 19  0  0  0  0            999 V2000
   -6.4340   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.3773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7190    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562   -0.8609    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  8  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
M  CHG  2  19  -1  21   1
M  END
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3D MOL for NP0337778 (Potassium octadecanoate)

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3D SDF for NP0337778 (Potassium octadecanoate)

  Mrv0541 02241218362D          

 21 19  0  0  0  0            999 V2000
   -6.4340   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.3773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7190    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562   -0.8609    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  8  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
M  CHG  2  19  -1  21   1
M  END
> <DATABASE_ID>
NP0337778

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1

> <INCHI_KEY>
ANBFRLKBEIFNQU-UHFFFAOYSA-M

> <FORMULA>
C18H35KO2

> <MOLECULAR_WEIGHT>
322.5676

> <EXACT_MASS>
322.227412225

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium octadecanoate

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium n-octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337778 (Potassium octadecanoate)
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PDB for NP0337778 (Potassium octadecanoate)
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  C   UNK     0     -12.010  -0.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.676   0.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.341  -0.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.007   0.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.672  -0.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.338   0.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.003  -0.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.669   0.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.704   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.704   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.669   0.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.003  -0.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.338   0.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.672  -0.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.007   0.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.341  -0.704   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.675   0.064   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.010  -0.704   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      10.675   1.607   0.000  0.00  0.00           O+0
HETATM   21  K   UNK     0      10.745  -1.607   0.000  0.00  0.00           K+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   38    0
END

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3D PDB for NP0337778 (Potassium octadecanoate)
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SMILES for NP0337778 (Potassium octadecanoate)
[K+].CCCCCCCCCCCCCCCCCC([O-])=O
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INCHI for NP0337778 (Potassium octadecanoate)
InChI=1S/C18H36O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1
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Synonyms
ValueSource
Potassium octadecanoic acidGenerator
Chemical FormulaC18H35KO2
Average Mass322.5676 Da
Monoisotopic Mass322.22741 Da
IUPAC Namepotassium octadecanoate
Traditional Namepotassium n-octadecanoate
CAS Registry NumberNot Available
SMILES
[K+].CCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C18H36O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1
InChI KeyANBFRLKBEIFNQU-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • 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
logP8.05ALOGPS
logP7.15ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity97.12 m³·mol⁻¹ChemAxon
Polarizability38.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011515  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11633  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available