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Showing NP-Card for Methyl (2E,4Z)-decadienoate (NP0048056)

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Record Information
Version2.0
Created at2022-03-17 20:50:23 UTC
Updated at2022-03-17 20:50:23 UTC
NP-MRD IDNP0048056
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl (2E,4Z)-decadienoate
DescriptionMethyl (2E,4Z)-decadienoate, also known as ethyl (2E,4Z)-2,4-nonadienoate or fema 3859, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl (2E,4Z)-decadienoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl (2E,4Z)-decadienoate is a fruity, pear, and waxy tasting compound. Outside of the human body, Methyl (2E,4Z)-decadienoate has been detected, but not quantified in, several different foods, such as asian pears, fruits, pears, and pomes. This could make methyl (2E,4Z)-decadienoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048056 (Methyl (2E,4Z)-decadienoate)


  Mrv0541 05061308022D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0048056 (Methyl (2E,4Z)-decadienoate)

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3D SDF for NP0048056 (Methyl (2E,4Z)-decadienoate)

  Mrv0541 05061308022D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C=C/C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+

> <INCHI_KEY>
SFHSEXGIVSBRRK-UQGDGPGGSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.563566125784185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,4Z)-deca-2,4-dienoate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.604300009999999

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.798422936724042

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.45660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z)-deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048056 (Methyl (2E,4Z)-decadienoate)
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PDB for NP0048056 (Methyl (2E,4Z)-decadienoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.312   4.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.645   3.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.312   3.286   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    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   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0048056 (Methyl (2E,4Z)-decadienoate)
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SMILES for NP0048056 (Methyl (2E,4Z)-decadienoate)
CCCCC\C=C/C=C/C(=O)OC
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INCHI for NP0048056 (Methyl (2E,4Z)-decadienoate)
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+
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Synonyms
ValueSource
Methyl (2E,4Z)-decadienoic acidGenerator
e,Z-Methyl 2,4-decadienoateHMDB
Ethyl (2E,4Z)-2,4-nonadienoateHMDB
FEMA 3859HMDB
Methyl (2E,4Z)-2,4-decadienoateHMDB
Methyl (e)-2,(Z)-4-decadienoateHMDB
Methyl (e,Z)-2,4-decadienoateHMDB
Methyl 2,4-decadienoateHMDB
Methyl ester(2E,4Z)-2,4-decadienoic acidHMDB
Methyl ester(e,e)-2,4-decadienoic acidHMDB
Methyl ester(e,Z)-2,4-decadienoic acidHMDB
Methyl 2E,4Z-decadienoic acidGenerator
Chemical FormulaC11H18O2
Average Mass182.2594 Da
Monoisotopic Mass182.13068 Da
IUPAC Namemethyl (2E,4Z)-deca-2,4-dienoate
Traditional Namemethyl (2E,4Z)-deca-2,4-dienoate
CAS Registry Number4493-42-9
SMILES
CCCCC\C=C/C=C/C(=O)OC
InChI Identifier
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+
InChI KeySFHSEXGIVSBRRK-UQGDGPGGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pyrus communisFooDB
    • Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage o...
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
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
    • 

  • Methyl 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 Descriptors
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
logP4.18ALOGPS
logP3.6ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.46 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034730  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013268  
KNApSAcK IDNot Available
Chemspider ID4940980  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436336  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References