MiMeDB: Showing metabocard for Ethyl decanoate (MMDBc0033434)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:25 UTC

Update Date

2024-09-29 04:15:00 UTC

Metabolite ID

MMDBc0033434

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

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

Molecular Formula

C₁₂H₂₄O₂

Average Mass

200.3178

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-ccb786480bd2de37f0dc	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0udi-1290000000-37975ad9cde087e040df	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9100000000-7ac6d7b76bef37c40833	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-ccb786480bd2de37f0dc	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0udi-1290000000-37975ad9cde087e040df	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9100000000-7ac6d7b76bef37c40833	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9600000000-5fe116b487c203d45d83	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1790000000-cd620c14b4c3c091d225	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-6910000000-a9e6d0864be8e38ef8f9	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-535125f79d8c72b6d5c1	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1900000000-70ce00775c92ca4d0160	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-3900000000-ec1ba186e5d035a55365	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbg-9400000000-02ea8fcb4cbc4786a674	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-cbe3fd2a47620f133a4d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-0900000000-fc75ab591352f4815197	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-fee3c63ecd66d0262d8e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9310000000-5a84eeb918bb0ac53e20	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-9a372987e4fc25cab87b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ff04078737b4d27e3525	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food		Vitis vinifera	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Plant	Essential oil	Origanum majorana	FooDB	31437929
Plant	Plant	Matricaria recutita	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Fruit	Psidium guajava	FooDB	31437929
Plant	Petiole	Cucumis melo	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Newborn (0-30 days old)	Both	Normal	HMDB	21386183

External Links

HMDB ID

HMDB0030998

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 (MMDBc0033434)

MOL for #<Metabolite:0x00007f46f80d8770>

3D MOL for #<Metabolite:0x00007f46f80d8770>

3D SDF for #<Metabolite:0x00007f46f80d8770>

3D-SDF for #<Metabolite:0x00007f46f80d8770>

PDB for #<Metabolite:0x00007f46f80d8770>

3D PDB for #<Metabolite:0x00007f46f80d8770>

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Structure for #<Metabolite:0x00007f46f80d8770>

3D Structure for #<Metabolite:0x00007f46f80d8770>