Np mrd loader

Showing NP-Card for Potassium salts of fatty acids (NP0333914)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 21:14:40 UTC
Updated at2024-09-09 21:14:40 UTC
NP-MRD IDNP0333914
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium salts of fatty acids
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333914 (Potassium salts of fatty acids)


  Mrv1533007151515372D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
M  END
Download

3D MOL for NP0333914 (Potassium salts of fatty acids)

Download
3D SDF for NP0333914 (Potassium salts of fatty acids)

  Mrv1533007151515372D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
FC1=C(F)C(=O)C(F)=C(F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

> <INCHI_KEY>
JKLYZOGJWVAIQS-UHFFFAOYSA-N

> <FORMULA>
C6F4O2

> <MOLECULAR_WEIGHT>
180.058

> <EXACT_MASS>
179.983441892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.12548125329075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrafluorocyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.7345521180000003

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
31.840400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrafluorocyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0333914 (Potassium salts of fatty acids)
Download
PDB for NP0333914 (Potassium salts of fatty acids)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    5    7                                                  
CONECT    2    1    6    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3    6   10                                                  
CONECT    5    1    3   11                                                  
CONECT    6    2    4   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0333914 (Potassium salts of fatty acids)
Download
SMILES for NP0333914 (Potassium salts of fatty acids)
FC1=C(F)C(=O)C(F)=C(F)C1=O
Download
INCHI for NP0333914 (Potassium salts of fatty acids)
InChI=1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Download
View in JSmol
Synonyms
ValueSource
2,3,5,6-tetrafluoro-1,4-BenzoquinoneMeSH
FluoranilMeSH
Chemical FormulaC6F4O2
Average Mass180.0580 Da
Monoisotopic Mass179.98344 Da
IUPAC Nametetrafluorocyclohexa-2,5-diene-1,4-dione
Traditional Nametetrafluorocyclohexa-2,5-diene-1,4-dione
CAS Registry NumberNot Available
SMILES
FC1=C(F)C(=O)C(F)=C(F)C1=O
InChI Identifier
InChI=1S/C6F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
InChI KeyJKLYZOGJWVAIQS-UHFFFAOYSA-N
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 p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentP-benzoquinones  
Alternative Parents
Substituents
  • P-benzoquinone
    • 

  • Alpha-haloketone
    • 

  • Vinylogous halide
    • 

  • Fluoroalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl fluoride
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organofluoride
    • 

  • Organohalogen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP1.36ALOGPS
logP0.73ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.84 m³·mol⁻¹ChemAxon
Polarizability10.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010132  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68239  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available