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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:45:31 UTC

Update Date

2023-02-21 17:25:26 UTC

HMDB ID

HMDB0036599

Secondary Accession Numbers

HMDB36599

Metabolite Identification

Common Name

Ethyl 2Z,4E-decadienoic acid

Description

Ethyl 2Z,4E-decadienoic acid, also known as ethyl trans-2,cis-4-decadienoate or ethyl decadienoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl 2Z,4E-decadienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036599
     RDKit          3D
Ethyl 2Z,4E-decadienoic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.1726    0.1408   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.1749   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.7230    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.5537    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -0.4214   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.7482   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.9729   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.8930   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -1.1560    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.1147    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.0899    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.4679    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.5164    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    1.5858   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.5986   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.3357    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.6538   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.4090   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.0774    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    1.4673    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    0.5109    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.8057    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3987    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1562   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.4155   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.5669   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.0086   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.1372    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.1845   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828    0.0108    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    0.9186    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    2.5946    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    1.5274   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    1.5397   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0036599
     RDKit          3D
Ethyl 2Z,4E-decadienoic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.1726    0.1408   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.1749   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.7230    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.5537    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -0.4214   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.7482   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.9729   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.8930   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -1.1560    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.1147    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.0899    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.4679    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.5164    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    1.5858   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.5986   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.3357    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.6538   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.4090   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.0774    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    1.4673    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    0.5109    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.8057    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3987    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1562   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.4155   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.5669   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.0086   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.1372    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.1845   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828    0.0108    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    0.9186    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    2.5946    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    1.5274   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    1.5397   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

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       8.978   5.596   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       7.645   4.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.312   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.645   3.286   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   14                                                       
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   14                                                  
CONECT   13   12                                                            
CONECT   14    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0036599
HETATM    1  C1  UNL     1       5.173   0.141  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.165   1.175  -0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.397   0.723   1.103  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.682  -0.554   0.811  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.679  -0.421  -0.349  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.074  -1.748  -0.496  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.199  -1.973  -0.366  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.120  -0.893  -0.057  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.440  -1.156   0.073  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.406  -0.115   0.381  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.104   1.090   0.548  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.738  -0.468   0.497  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.696   0.516   0.794  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.725   1.586  -0.252  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.008   0.599  -1.055  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.612  -0.336   0.408  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.719  -0.654  -1.134  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.517   1.409  -0.971  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.753   2.077   0.213  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.658   1.467   1.448  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.117   0.511   1.919  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.052  -0.806   1.699  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.360  -1.399   0.583  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.264  -0.156  -1.286  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.019   0.415  -0.181  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.773  -2.567  -0.730  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.592  -3.009  -0.492  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.874   0.137   0.088  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.728  -2.184  -0.066  1.00  0.00           H  
HETATM   30  H16 UNL     1      -6.683   0.011   0.827  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.531   0.919   1.823  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.696   2.595   0.231  1.00  0.00           H  
HETATM   33  H19 UNL     1      -6.632   1.527  -0.901  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.855   1.540  -0.935  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   30   31
CONECT   14   32   33   34
END

HMDB0036599
     RDKit          3D
Ethyl 2Z,4E-decadienoic acid
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.1726    0.1408   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.1749   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.7230    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.5537    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -0.4214   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.7482   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.9729   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.8930   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -1.1560    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.1147    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.0899    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.4679    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.5164    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    1.5858   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.5986   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.3357    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.6538   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.4090   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.0774    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    1.4673    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    0.5109    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.8057    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3987    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1562   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.4155   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.5669   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.0086   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.1372    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.1845   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828    0.0108    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    0.9186    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    2.5946    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    1.5274   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    1.5397   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

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Synonyms

Value	Source
Ethyl (2E,4Z)-decadienoate	ChEBI
Ethyl 2-trans-4-cis-decadienoate	ChEBI
Ethyl decadienoate	ChEBI
Ethyl trans-2,cis-4-decadienoate	ChEBI
Pear ester	ChEBI
WE(2:0/10:2(2E,4Z))	ChEBI
(2E,4Z)-2,4-Decadienoic acid, ethyl ester	Kegg
Ethyl (2E,4Z)-decadienoic acid	Generator
Ethyl 2-trans-4-cis-decadienoic acid	Generator
Ethyl decadienoic acid	Generator
Ethyl trans-2,cis-4-decadienoic acid	Generator
(2E,4Z)-2,4-Decadienoate, ethyl ester	Generator
Ethyl 2Z,4E-decadienoate	Generator
Ethyl (2E,4E)-2,4-decadienoate	HMDB
Ethyl (2E,4Z)-2,4-decadienoate	HMDB
Ethyl (e)-2,(Z)-4-decadienoate	HMDB
Ethyl (e,Z)-2,4-decadienoate	HMDB
Ethyl (e,Z)-decadienoate	HMDB
Ethyl 2,4 (e,Z)-decadienoate	HMDB
Ethyl 2,4-decadienoate	HMDB
Ethyl ester(2E,4Z)-2,4-decadienoic acid	HMDB
Ethyl ester(e,Z)-2,4-decadienoic acid	HMDB
Ethyl(e,Z)-decadienoate	HMDB
Ethyl-deca-(2E,4Z)-dienoate	HMDB
FEMA 3148	HMDB
Ethyl 2E,4Z-decadienoic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

ethyl (2E,4Z)-deca-2,4-dienoate

Traditional Name

ethyl (2E,4Z)-2,4-decadienoate

CAS Registry Number

3025-30-7

SMILES

CCCCC\C=C/C=C/C(=O)OCC

InChI Identifier

InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

InChI Key

OPCRGEVPIBLWAY-QNRZBPGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:4896 )
Wax monoesters (LMFA07010480 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036599)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036599)

Source

Endogenous

Endogenous (HMDB: HMDB0036599)

Animal

Animal (HMDB: HMDB0036599)

Exogenous

Food

Food (HMDB: HMDB0036599)

Fruit

Pome

Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036599)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036599)

Lipid metabolism pathway (HMDB: HMDB0036599)

Cellular process

Cell signaling (HMDB: HMDB0036599)

Biochemical process

Lipid transport (HMDB: HMDB0036599)

Role

Biological role

Energy source (HMDB: HMDB0036599)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036599)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036599)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	70.00 to 72.00 °C. @ 0.05 mm Hg	The Good Scents Company Information System
Water Solubility	8.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.454 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.53	ALOGPS
logP	3.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.21 m³·mol⁻¹	ChemAxon
Polarizability	23.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.865	31661259
DarkChem	[M-H]-	150.442	31661259
DeepCCS	[M+H]+	152.948	30932474
DeepCCS	[M-H]-	149.875	30932474
DeepCCS	[M-2H]-	186.52	30932474
DeepCCS	[M+Na]+	162.014	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.86 minutes	32390414
Predicted by Siyang on May 30, 2022	19.8353 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2447.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	645.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	243.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	442.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	862.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	685.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1796.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	598.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1548.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	468.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	615.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2Z,4E-decadienoic acid	CCCCC\C=C/C=C/C(=O)OCC	1922.5	Standard polar	33892256
Ethyl 2Z,4E-decadienoic acid	CCCCC\C=C/C=C/C(=O)OCC	1475.9	Standard non polar	33892256
Ethyl 2Z,4E-decadienoic acid	CCCCC\C=C/C=C/C(=O)OCC	1542.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2Z,4E-decadienoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdl-9600000000-65b6300b4d4ce59b60d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2Z,4E-decadienoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004j-9300000000-1b9191f804913caf2c26	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Positive-QTOF	splash10-0002-1900000000-99bbe94cf97a0f385a5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Positive-QTOF	splash10-0pba-5900000000-960781d8486c7fc4abb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Positive-QTOF	splash10-0ktf-9100000000-3f5bcc15c2b06635766e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Negative-QTOF	splash10-0002-1900000000-5826a657d69ba42490da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Negative-QTOF	splash10-0002-3900000000-03f25a33582b841f893b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Negative-QTOF	splash10-0002-9600000000-e886b02d4e90ca518740	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Negative-QTOF	splash10-0002-0900000000-fd1655bb73fd18585f5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Negative-QTOF	splash10-0002-2900000000-6b8badc38453a2808de3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Negative-QTOF	splash10-014i-9100000000-2621274fb96f95ace414	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Positive-QTOF	splash10-00gj-9600000000-3d5c9d7625ebf012a0ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Positive-QTOF	splash10-067i-9200000000-eb461706d0c10f7b6dde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Positive-QTOF	splash10-069r-9000000000-3b5f7f7ee1c99fbb802e	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl_decadienoate

METLIN ID

Not Available

PubChem Compound

5281162

PDB ID

Not Available

ChEBI ID

4896

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029341

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl 2Z,4E-decadienoic acid (HMDB0036599)

MOL for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

3D MOL for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

3D SDF for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

3D-SDF for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

PDB for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

3D PDB for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

SMILES for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

INCHI for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

Structure for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

3D Structure for HMDB0036599 (Ethyl 2Z,4E-decadienoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra