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Showing NP-Card for Potassium caprate (NP0338630)

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Record Information
Version2.0
Created at2024-09-11 16:30:50 UTC
Updated at2024-09-11 16:30:50 UTC
NP-MRD IDNP0338630
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium caprate
DescriptionPotassium caprate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Potassium caprate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338630 (Potassium caprate)


  Mrv0541 02241221482D          

 13 11  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   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    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
  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
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338630 (Potassium caprate)

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3D SDF for NP0338630 (Potassium caprate)

  Mrv0541 02241221482D          

 13 11  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   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    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
  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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338630

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2.K/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1

> <INCHI_KEY>
QDIGBJJRWUZARS-UHFFFAOYSA-M

> <FORMULA>
C10H19KO2

> <MOLECULAR_WEIGHT>
210.355

> <EXACT_MASS>
210.102211713

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.138997293255812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium decanoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.51

> <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>
60.314699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338630 (Potassium caprate)
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PDB for NP0338630 (Potassium caprate)
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  -0.513   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.257   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   1.797   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627  -0.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295  -0.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   0.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962  -0.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629  -0.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   0.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.297  -0.513   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    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                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   22    0
END

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3D PDB for NP0338630 (Potassium caprate)
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SMILES for NP0338630 (Potassium caprate)
[K+].CCCCCCCCCC([O-])=O
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INCHI for NP0338630 (Potassium caprate)
InChI=1S/C10H20O2.K/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
Potassium capric acidGenerator
Chemical FormulaC10H19KO2
Average Mass210.3550 Da
Monoisotopic Mass210.10221 Da
IUPAC Namepotassium decanoate
Traditional Namepotassium decanoate
CAS Registry NumberNot Available
SMILES
[K+].CCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C10H20O2.K/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1
InChI KeyQDIGBJJRWUZARS-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-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
logP4.16ALOGPS
logP3.59ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity60.31 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010121  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61573  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available