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Showing NP-Card for Sodium sorbate (NP0338571)

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Record Information
Version2.0
Created at2024-09-11 16:07:01 UTC
Updated at2024-09-11 16:07:01 UTC
NP-MRD IDNP0338571
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium sorbate
DescriptionSodium sorbate 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. Sodium sorbate is a very weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338571 (Sodium sorbate)


  Mrv0541 02241221372D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.4289    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338571 (Sodium sorbate)

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3D SDF for NP0338571 (Sodium sorbate)

  Mrv0541 02241221372D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.4289    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].C\C=C\C=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;

> <INCHI_KEY>
LROWVYNUWKVTCU-STWYSWDKSA-M

> <FORMULA>
C6H7NaO2

> <MOLECULAR_WEIGHT>
134.1083

> <EXACT_MASS>
134.034374143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.509476592025827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338571 (Sodium sorbate)
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PDB for NP0338571 (Sodium sorbate)
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 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      11.110  -1.334   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       9.570  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.800  -2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.800   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.260   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.490   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.950   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.180   2.667   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                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   14    0
END

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3D PDB for NP0338571 (Sodium sorbate)
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SMILES for NP0338571 (Sodium sorbate)
[Na+].C\C=C\C=C\C([O-])=O
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INCHI for NP0338571 (Sodium sorbate)
InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
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Synonyms
ValueSource
Sodium sorbic acidGenerator
Chemical FormulaC6H7NaO2
Average Mass134.1083 Da
Monoisotopic Mass134.03437 Da
IUPAC Namesodium (2E,4E)-hexa-2,4-dienoate
Traditional Namesodium (2E,4E)-hexa-2,4-dienoate
CAS Registry NumberNot Available
SMILES
[Na+].C\C=C\C=C\C([O-])=O
InChI Identifier
InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
InChI KeyLROWVYNUWKVTCU-STWYSWDKSA-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
    • 

  • Unsaturated 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 sodium 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
logP1.63ALOGPS
logP1.45ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.12 m³·mol⁻¹ChemAxon
Polarizability11.51 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 IDFDB020096  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium sorbate  
METLIN IDNot Available
PubChem Compound6433514  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available