Showing NP-Card for Ethyl sorbate (NP0049639)

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Record Information
Version2.0
Created at2022-03-17 21:15:43 UTC
Updated at2022-03-17 21:15:43 UTC
NP-MRD IDNP0049639
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl sorbate
DescriptionEthyl sorbate, also known as ethyl sorbic acid or fema 2459, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl sorbate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Ethyl sorbate has been detected, but not quantified in, prickly pears. Ethyl sorbate is found in Averrhoa carambola and Durio zibethinus . This could make ethyl sorbate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049639 (Ethyl sorbate)

  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
   -0.0007   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0049639 (Ethyl sorbate)

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3D SDF for NP0049639 (Ethyl sorbate)
  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
   -0.0007   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)\C=C\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

> <INCHI_KEY>
OZZYKXXGCOLLLO-TWTPFVCWSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.824900756316012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.1828333046666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805472430652509

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049639 (Ethyl sorbate)
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PDB for NP0049639 (Ethyl 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  C   UNK     0      -0.001  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.332  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -1.154   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.333   1.154   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.998  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.332  -1.154   0.000  0.00  0.00           C+0
CONECT    1    6    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0049639 (Ethyl sorbate)
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SMILES for NP0049639 (Ethyl sorbate)
CCOC(=O)\C=C\C=C\C
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INCHI for NP0049639 (Ethyl sorbate)
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
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Synonyms
ValueSource
Ethyl sorbic acidGenerator
(e,e)-Ethyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, ethyl esterHMDB
2,4-Hexadienoic acid, ethyl ester (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)- (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)-)HMDB
Ethyl (2E,4E)-2,4-hexadienoateHMDB
Ethyl (e,e)-2,4-hexadienoateHMDB
Ethyl 2,4-hexadienoateHMDB
Ethyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Ethyl ester(e,e)-2,4-hexadienoic acidHMDB
Ethyl hexa-2,4-dienoateHMDB
Ethyl trans,trans-2,4-hexadienoateHMDB
FEMA 2459HMDB
Sorbic acid, ethyl esterHMDB
Chemical FormulaC8H12O2
Average Mass140.1797 Da
Monoisotopic Mass140.08373 Da
IUPAC Nameethyl (2E,4E)-hexa-2,4-dienoate
Traditional Nameethyl (2E,4E)-hexa-2,4-dienoate
CAS Registry Number5941-48-0
SMILES
CCOC(=O)\C=C\C=C\C
InChI Identifier
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
InChI KeyOZZYKXXGCOLLLO-TWTPFVCWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Averrhoa carambolaLOTUS Database
Durio zibethinusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.6ALOGPS
logP2.18ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.8 m³·mol⁻¹ChemAxon
Polarizability15.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040463  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020216  
KNApSAcK IDNot Available
Chemspider ID1267058  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1550470  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References