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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:19 UTC

Update Date

2023-02-21 17:19:49 UTC

HMDB ID

HMDB0030998

Secondary Accession Numbers

HMDB30998

Metabolite Identification

Common Name

Ethyl decanoate

Description

Ethyl decanoate, also known as ethyl caprate or ethyl capric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl decanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0030998
     RDKit          3D
Ethyl decanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.2570   -0.7019    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -0.3492   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.8175   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.5451   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.5791   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.8661   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.3279   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.0097    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.1957    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.8559    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    1.7078    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -0.3890    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -0.6479    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513   -0.4709    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -1.2147    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.2736    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.3269    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343   -0.0776   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.2135   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1066   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    1.6999   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.2354    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.4748   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.4983   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.2455   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1832    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.7692   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.5796   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.1507    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.8474   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.2739    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    2.0266    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.4784   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -1.7323    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.0752    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -1.2488    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459    0.5242    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569   -0.5475   -0.2378 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  1  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
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HMDB0030998
     RDKit          3D
Ethyl decanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.2570   -0.7019    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -0.3492   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.8175   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.5451   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.5791   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.8661   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.3279   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.0097    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.1957    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.8559    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    1.7078    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -0.3890    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -0.6479    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513   -0.4709    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -1.2147    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.2736    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.3269    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343   -0.0776   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.2135   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1066   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    1.6999   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.2354    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.4748   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.4983   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.2455   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1832    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.7692   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.5796   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.1507    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.8474   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.2739    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    2.0266    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.4784   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -1.7323    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.0752    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -1.2488    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459    0.5242    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569   -0.5475   -0.2378 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  1  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
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.783  -4.565   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    HMDB0030998
HETATM    1  C1  UNL     1       5.257  -0.702   0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.032  -0.349  -0.999  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.104   0.817  -1.053  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.782   0.545  -0.402  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.083  -0.579  -1.077  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.750  -0.866  -0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.132   0.328  -0.522  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.476  -0.010   0.115  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.384   1.196   0.034  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.681   0.856   0.654  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.622   1.708   0.711  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.967  -0.389   1.208  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.252  -0.648   1.794  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.351  -0.471   0.762  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.360  -1.215   0.852  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.380   0.274   1.016  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.177  -1.327   0.590  1.00  0.00           H  
HETATM   18  H4  UNL     1       6.034  -0.078  -1.441  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.598  -1.213  -1.519  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.980   1.107  -2.127  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.615   1.700  -0.573  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.937   0.235   0.672  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.166   1.475  -0.370  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.712  -1.498  -1.084  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.863  -0.246  -2.131  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.916  -1.183   0.637  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.297  -1.769  -0.924  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.316   0.580  -1.564  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.288   1.151   0.093  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.955  -0.847  -0.455  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.373  -0.274   1.184  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.883   2.027   0.559  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.501   1.478  -1.030  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.222  -1.732   2.081  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.414  -0.075   2.707  1.00  0.00           H  
HETATM   36  H22 UNL     1      -7.100  -1.249   0.912  1.00  0.00           H  
HETATM   37  H23 UNL     1      -6.846   0.524   0.889  1.00  0.00           H  
HETATM   38  H24 UNL     1      -5.857  -0.547  -0.238  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   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   34   35
CONECT   14   36   37   38
END

HMDB0030998
     RDKit          3D
Ethyl decanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.2570   -0.7019    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -0.3492   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.8175   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.5451   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.5791   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.8661   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.3279   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.0097    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.1957    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.8559    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    1.7078    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -0.3890    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -0.6479    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513   -0.4709    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -1.2147    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.2736    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.3269    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343   -0.0776   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.2135   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    1.1066   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    1.6999   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.2354    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.4748   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.4983   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.2455   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1832    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.7692   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.5796   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.1507    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.8474   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.2739    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    2.0266    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.4784   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -1.7323    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.0752    2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -1.2488    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459    0.5242    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569   -0.5475   -0.2378 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  1  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
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Capric acid ethyl ester	ChEBI
Decanoic acid ethyl ester	ChEBI
Ethyl caprate	ChEBI
Caprate ethyl ester	Generator
Decanoate ethyl ester	Generator
Ethyl capric acid	Generator
Ethyl decanoic acid	Generator
Capric acid, ethyl ester	HMDB
Decanoic acid, ethyl ester	HMDB
Ethyl caprinate	HMDB
Ethyl decylate	HMDB
Ethyl ester OF decanoic acid	HMDB
Ethyl N-decanoate	HMDB
FEMA 2432	HMDB
N-Capric acid ethyl ester	HMDB

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

ethyl decanoate

Traditional Name

ethyl decanoate

CAS Registry Number

110-38-3

SMILES

CCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3

InChI Key

RGXWDWUGBIJHDO-UHFFFAOYSA-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

fatty acid ethyl ester (CHEBI:87430 )
Wax monoesters (LMFA07010455 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 21386183)
Urine (HMDB: HMDB0030998)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030998)

Source

Endogenous

Endogenous (HMDB: HMDB0030998)

Plant

Animal

Animal (HMDB: HMDB0030998)

Exogenous

Food

Food (HMDB: HMDB0030998)

Beverage

Fermented beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)
Prickly pear (FooDB: FOOD00440)

Pome

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

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Gourd

Muskmelon (FooDB: FOOD00064)

Herb and spice

Herb

Sweet marjoram (FooDB: FOOD00122)
German camomile (FooDB: FOOD00107)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0030998)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030998)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030998)

Lipid metabolism pathway (HMDB: HMDB0030998)

Cellular process

Cell signaling (HMDB: HMDB0030998)

Biochemical process

Lipid transport (HMDB: HMDB0030998)

Role

Biological role

Energy source (HMDB: HMDB0030998)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030998)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030998)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-20 °C	Not Available
Boiling Point	241.00 to 245.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.016 mg/mL at 25 °C	Not Available
LogP	4.861 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0068 g/L	ALOGPS
logP	5	ALOGPS
logP	4.09	ChemAxon
logS	-4.5	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	10	ChemAxon
Refractivity	59 m³·mol⁻¹	ChemAxon
Polarizability	25.7 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]+	151.095	31661259
DarkChem	[M-H]-	149.03	31661259
DeepCCS	[M+H]+	154.51	30932474
DeepCCS	[M-H]-	150.832	30932474
DeepCCS	[M-2H]-	188.717	30932474
DeepCCS	[M+Na]+	164.049	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	157.9	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	156.7	32859911
AllCCS	[M+HCOO]-	158.5	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.	9.15 minutes	32390414
Predicted by Siyang on May 30, 2022	20.3121 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2621.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	677.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	404.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	865.3 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	847.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1808.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	546.3 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	1726.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	648.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	653.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	627.1 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	11.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl decanoate	CCCCCCCCCC(=O)OCC	1616.7	Standard polar	33892256
Ethyl decanoate	CCCCCCCCCC(=O)OCC	1391.7	Standard non polar	33892256
Ethyl decanoate	CCCCCCCCCC(=O)OCC	1421.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)	splash10-000i-9200000000-ccb786480bd2de37f0dc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl decanoate CI-B (Non-derivatized)	splash10-0udi-1290000000-37975ad9cde087e040df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)	splash10-000l-9100000000-7ac6d7b76bef37c40833	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)	splash10-000i-9200000000-ccb786480bd2de37f0dc	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl decanoate CI-B (Non-derivatized)	splash10-0udi-1290000000-37975ad9cde087e040df	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)	splash10-000l-9100000000-7ac6d7b76bef37c40833	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9600000000-5fe116b487c203d45d83	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl decanoate 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 decanoate 10V, Positive-QTOF	splash10-0udi-1790000000-cd620c14b4c3c091d225	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Positive-QTOF	splash10-0a4j-6910000000-a9e6d0864be8e38ef8f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Positive-QTOF	splash10-052f-9100000000-535125f79d8c72b6d5c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Negative-QTOF	splash10-0f6t-1900000000-70ce00775c92ca4d0160	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Negative-QTOF	splash10-0f6t-3900000000-ec1ba186e5d035a55365	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Negative-QTOF	splash10-0kbg-9400000000-02ea8fcb4cbc4786a674	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Negative-QTOF	splash10-0udi-0900000000-cbe3fd2a47620f133a4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Negative-QTOF	splash10-0udr-0900000000-fc75ab591352f4815197	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Negative-QTOF	splash10-0006-9200000000-fee3c63ecd66d0262d8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Positive-QTOF	splash10-0pb9-9310000000-5a84eeb918bb0ac53e20	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Positive-QTOF	splash10-05fu-9000000000-9a372987e4fc25cab87b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Positive-QTOF	splash10-052f-9000000000-ff04078737b4d27e3525	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details

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

FDB002986

KNApSAcK ID

C00035611

Chemspider ID

7757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl decanoate

METLIN ID

Not Available

PubChem Compound

8048

PDB ID

Not Available

ChEBI ID

87430

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1015411

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 decanoate (HMDB0030998)

MOL for HMDB0030998 (Ethyl decanoate)

3D MOL for HMDB0030998 (Ethyl decanoate)

3D SDF for HMDB0030998 (Ethyl decanoate)

3D-SDF for HMDB0030998 (Ethyl decanoate)

PDB for HMDB0030998 (Ethyl decanoate)

3D PDB for HMDB0030998 (Ethyl decanoate)

SMILES for HMDB0030998 (Ethyl decanoate)

INCHI for HMDB0030998 (Ethyl decanoate)

Structure for HMDB0030998 (Ethyl decanoate)

3D Structure for HMDB0030998 (Ethyl decanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra