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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:36:11 UTC

Update Date

2023-02-21 17:26:54 UTC

HMDB ID

HMDB0039220

Secondary Accession Numbers

HMDB39220

Metabolite Identification

Common Name

Ethyl 4-decenoate

Description

Ethyl 4-decenoate 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 small amount of articles have been published on Ethyl 4-decenoate.

Structure

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

HMDB0039220
     RDKit          3D
Ethyl 4-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.4985    1.3511    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.0382    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.8942    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.3141    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2394   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.6890    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.3754   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    0.1751   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.7579   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.2555   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.9441   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.8989   -0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.3878    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.4426    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.6104   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.0874    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5392   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.0310    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365   -0.5358    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.0262   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.8879    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.3267    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.7199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.3527   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -2.2176    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.5493    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.5279   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.1585   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.3369    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.7882   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.7206   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.7000   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.3208    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.5615    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    0.7742    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.5927    0.4563 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  1  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
  8 29  1  0
  9 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0039220
     RDKit          3D
Ethyl 4-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.4985    1.3511    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.0382    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.8942    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.3141    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2394   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.6890    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.3754   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    0.1751   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.7579   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.2555   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.9441   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.8989   -0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.3878    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.4426    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.6104   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.0874    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5392   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.0310    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365   -0.5358    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.0262   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.8879    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.3267    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.7199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.3527   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -2.2176    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.5493    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.5279   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.1585   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.3369    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.7882   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.7206   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.7000   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.3208    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.5615    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    0.7742    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.5927    0.4563 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  1  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
  8 29  1  0
  9 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  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       9.899  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  -5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.232  -3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.232  -1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.898  -0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.898   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.897   2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.564   0.564   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    HMDB0039220
HETATM    1  C1  UNL     1      -5.498   1.351   0.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.483  -0.038   0.692  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.370  -0.894   0.142  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.006  -0.314   0.448  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.964  -1.239  -0.142  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.623  -0.689   0.148  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.185  -0.375  -0.847  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.527   0.175  -0.567  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.567  -0.758  -1.164  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.944  -0.255  -0.914  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.890  -0.944  -1.362  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.230   0.899  -0.233  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.519   1.388   0.012  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.380   0.443   0.808  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.632   1.610  -0.473  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.494   2.087   1.004  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.403   1.539  -0.468  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.461  -0.031   1.804  1.00  0.00           H  
HETATM   19  H5  UNL     1      -6.437  -0.536   0.413  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.505  -1.026  -0.939  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.461  -1.888   0.615  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.852  -0.327   1.554  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.896   0.720   0.122  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.113  -1.353  -1.241  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.079  -2.218   0.377  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.318  -0.549   1.169  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.151  -0.528  -1.865  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.645   1.159  -1.086  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.673   0.337   0.506  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.415  -1.788  -0.832  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.430  -0.721  -2.279  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.039   1.700  -0.939  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.426   2.321   0.611  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.103   0.562   1.881  1.00  0.00           H  
HETATM   35  H21 UNL     1       7.440   0.774   0.670  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.332  -0.593   0.456  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   28   29
CONECT    9   10   30   31
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   34   35   36
END

HMDB0039220
     RDKit          3D
Ethyl 4-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.4985    1.3511    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.0382    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.8942    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.3141    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2394   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.6890    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.3754   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    0.1751   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.7579   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.2555   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.9441   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.8989   -0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.3878    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.4426    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.6104   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.0874    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5392   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.0310    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365   -0.5358    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.0262   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.8879    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.3267    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.7199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.3527   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -2.2176    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.5493    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.5279   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.1585   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.3369    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.7882   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.7206   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.7000   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.3208    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.5615    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    0.7742    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.5927    0.4563 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  1  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
  8 29  1  0
  9 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 4-decenoic acid	Generator
4-Decenoic acid, ethyl ester	HMDB
Decasilate	HMDB
Ethyl (4E)-4-decenoate	HMDB
Ethyl (e)-4-decenoate	HMDB
Ethyl 4E-decenoate	HMDB
Ethyl ester(4E)-4-decenoic acid	HMDB
Ethyl ester(e)-4-decenoic acid	HMDB
Ethyl trans-4-decenoate	HMDB
Ethyl trans-dec-4-enoate	HMDB
FEMA 3642	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

ethyl (4E)-dec-4-enoate

Traditional Name

ethyl (4E)-dec-4-enoate

CAS Registry Number

76649-16-6

SMILES

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

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+

InChI Key

AWNIQMQADACLCJ-CMDGGOBGSA-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
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

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039220)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039220)

Source

Endogenous

Endogenous (HMDB: HMDB0039220)

Animal

Animal (HMDB: HMDB0039220)

Exogenous

Food

Food (HMDB: HMDB0039220)

Exogenous (HMDB: HMDB0039220)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039220)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039220)

Lipid metabolism pathway (HMDB: HMDB0039220)

Cellular process

Cell signaling (HMDB: HMDB0039220)

Biochemical process

Lipid transport (HMDB: HMDB0039220)

Role

Biological role

Energy source (HMDB: HMDB0039220)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039220)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039220)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	72.00 °C. @ 0.10 mm Hg	The Good Scents Company Information System
Water Solubility	5.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.633 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.77	ALOGPS
logP	3.73	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-7	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	9	ChemAxon
Refractivity	60.11 m³·mol⁻¹	ChemAxon
Polarizability	24.8 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]+	151.98	31661259
DarkChem	[M-H]-	149.235	31661259
DeepCCS	[M+H]+	148.821	30932474
DeepCCS	[M-H]-	145.863	30932474
DeepCCS	[M-2H]-	182.781	30932474
DeepCCS	[M+Na]+	158.164	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.5	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	157.1	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. Predicted by Afia on May 17, 2022.	9.05 minutes	32390414
Predicted by Siyang on May 30, 2022	19.1375 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2546.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	594.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	229.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	387.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	834.5 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	718.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1726.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	562.8 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	1581.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	610.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	596.7 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 4-decenoate	CCCCC\C=C\CCC(=O)OCC	1654.8	Standard polar	33892256
Ethyl 4-decenoate	CCCCC\C=C\CCC(=O)OCC	1345.0	Standard non polar	33892256
Ethyl 4-decenoate	CCCCC\C=C\CCC(=O)OCC	1412.2	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 4-decenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9500000000-d50c7551a0e217f55d0e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 4-decenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Positive-QTOF	splash10-0002-1900000000-5385892e62a9f1620632	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Positive-QTOF	splash10-0f6t-6900000000-529d345c8b2c86bdfb17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Positive-QTOF	splash10-052f-9100000000-baf0155c92776ee348b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Negative-QTOF	splash10-0f6t-1900000000-51c6f50272173bef7f82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Negative-QTOF	splash10-0f6t-3900000000-4a726402058e9b43d176	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Negative-QTOF	splash10-0007-9400000000-29e362372a5b8cf2e4a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Positive-QTOF	splash10-001j-9500000000-0371765fc147cf1ffa93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Positive-QTOF	splash10-0apl-9200000000-7c12bd786b8734f3e3d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Positive-QTOF	splash10-05o3-9000000000-a1d1fedac84e2f27ff02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Negative-QTOF	splash10-0udi-0900000000-439955a7a2adba8f9d88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Negative-QTOF	splash10-0f6t-1900000000-b66dac671e3a850152f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Negative-QTOF	splash10-014l-9100000000-5e164d1fe86c56e2a065	2021-09-24	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

FDB018752

KNApSAcK ID

Not Available

Chemspider ID

4515095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362583

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004361

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 4-decenoate (HMDB0039220)

MOL for HMDB0039220 (Ethyl 4-decenoate)

3D MOL for HMDB0039220 (Ethyl 4-decenoate)

3D SDF for HMDB0039220 (Ethyl 4-decenoate)

3D-SDF for HMDB0039220 (Ethyl 4-decenoate)

PDB for HMDB0039220 (Ethyl 4-decenoate)

3D PDB for HMDB0039220 (Ethyl 4-decenoate)

SMILES for HMDB0039220 (Ethyl 4-decenoate)

INCHI for HMDB0039220 (Ethyl 4-decenoate)

Structure for HMDB0039220 (Ethyl 4-decenoate)

3D Structure for HMDB0039220 (Ethyl 4-decenoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra