MiMeDB: Showing metabocard for Ethyl undecanoate (MMDBc0047704)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:49 UTC

Update Date

2024-04-30 20:28:55 UTC

Metabolite ID

MMDBc0047704

Metabolite Identification

Common Name

Ethyl undecanoate

Description

Ethyl undecanoate is found in alcoholic beverages. Ethyl undecanoate is a flavouring ingredient. Ethyl undecanoate is present in rum, whisky and win

Structure

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

HMDB0029552
     RDKit          3D
Ethyl undecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.1106    0.2841   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.4414   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.1130    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0542   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.4817    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.6440   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.1632    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.0987    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.7352    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -0.8118    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -0.2739    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.5835   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    0.6415    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1370   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.0949   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -0.4590    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -0.2317   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.6682   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    2.3216   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    1.6308   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.9348    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.9990    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2616   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.8865   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.7528    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3764    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.3951   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -2.4654   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.9897   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.5782    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.7753   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.2164    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -2.2168    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.5625    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.0570    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.3139    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.7319   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.3569   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5223   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607    2.6294   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    2.8523    0.1923 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HMDB0029552
     RDKit          3D
Ethyl undecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.1106    0.2841   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.4414   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.1130    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0542   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.4817    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.6440   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.1632    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.0987    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.7352    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -0.8118    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -0.2739    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.5835   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    0.6415    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1370   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.0949   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -0.4590    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -0.2317   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.6682   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    2.3216   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    1.6308   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.9348    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.9990    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2616   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.8865   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.7528    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3764    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.3951   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -2.4654   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.9897   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.5782    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.7753   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.2164    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -2.2168    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.5625    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.0570    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.3139    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.7319   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.3569   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5223   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607    2.6294   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    2.8523    0.1923 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.314  -3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.314  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.928  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.696  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.310  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.692  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.692   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.078   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.310   1.539   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.310   3.079   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.696   0.769   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.082   1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.314   0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029552
HETATM    1  C1  UNL     1       6.111   0.284  -0.762  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.172   1.441  -0.639  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.979   1.113   0.255  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.268  -0.054  -0.383  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.054  -0.482   0.416  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.423  -1.644  -0.299  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.200  -2.163   0.400  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.875  -1.099   0.522  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.038  -1.735   1.234  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.184  -0.812   1.438  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.796  -0.274   0.221  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.419  -0.583  -0.936  1.00  0.00           O  
HETATM   13  O2  UNL     1      -4.865   0.642   0.263  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.427   1.137  -0.937  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.551   2.095  -0.516  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.001  -0.459   0.058  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.009  -0.232  -1.762  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.150   0.668  -0.750  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.710   2.322  -0.287  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.740   1.631  -1.656  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.273   0.935   1.298  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.310   1.999   0.245  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.972   0.262  -1.399  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.986  -0.886  -0.448  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.296  -0.753   1.441  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.323   0.376   0.345  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.214  -1.395  -1.361  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.167  -2.465  -0.320  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.210  -2.990  -0.211  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.492  -2.578   1.367  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.186  -0.775  -0.479  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.489  -0.216   1.067  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.692  -2.217   2.178  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.411  -2.562   0.563  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.800   0.057   2.050  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.914  -1.314   2.110  1.00  0.00           H  
HETATM   37  H22 UNL     1      -4.690   1.732  -1.518  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.817   0.357  -1.593  1.00  0.00           H  
HETATM   39  H24 UNL     1      -7.362   1.522  -0.009  1.00  0.00           H  
HETATM   40  H25 UNL     1      -6.961   2.629  -1.399  1.00  0.00           H  
HETATM   41  H26 UNL     1      -6.162   2.852   0.192  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   39   40   41
END

HMDB0029552
     RDKit          3D
Ethyl undecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.1106    0.2841   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.4414   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.1130    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0542   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.4817    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.6440   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.1632    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.0987    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.7352    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -0.8118    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -0.2739    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.5835   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    0.6415    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1370   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.0949   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -0.4590    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -0.2317   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.6682   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    2.3216   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    1.6308   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.9348    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.9990    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2616   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.8865   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.7528    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3764    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.3951   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -2.4654   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.9897   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.5782    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.7753   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.2164    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -2.2168    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.5625    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.0570    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.3139    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.7319   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.3569   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5223   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607    2.6294   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    2.8523    0.1923 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

Synonyms

Value	Source
Ethyl undecanoic acid	Generator
Ethyl hendecanoate	HMDB
Ethyl N-undecanoate	HMDB
Ethyl undecylate	HMDB
FEMA 3492	HMDB
N-Undecanoic acid ethyl ester	HMDB
Undecanoic acid ethyl ester	HMDB
Undecanoic acid, ethyl ester	HMDB

Molecular Formula

C₁₃H₂₆O₂

Average Mass

214.3443

Monoisotopic Mass

214.193280076

IUPAC Name

ethyl undecanoate

Traditional Name

ethyl undecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

InChI Key

IAFQYUQIAOWKSB-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.45	ALOGPS
logP	4.54	ChemAxon
logS	-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	11	ChemAxon
Refractivity	63.6 m³·mol⁻¹	ChemAxon
Polarizability	27.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9100000000-0c6e446855e040b6121c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9100000000-0c6e446855e040b6121c	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9800000000-ee6f34a9e95f69c0e863	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1790000000-78121ada36c9adba9426	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-5910000000-90fcba0d6a871f58365b	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-2bbf03e73ea1d73477bf	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-2790000000-5614c9edd1508d275b31	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ta-5930000000-7aa07adac71aaf44496c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9400000000-fa81823d54346689b93d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9420000000-7d9d9f9a8f7dda7b2899	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-eae34b267bcf8bb58051	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-1c78a2cdd935ceac423a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0930000000-114158a108dbba3e549d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1910000000-8d0139d17cb7a84e3ab8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-507abaf8030e6b6fde29	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

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
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Essential oil	Coriandrum sativum	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0029552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000701

KNApSAcK ID

Not Available

Chemspider ID

11822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12327

PDB ID

Not Available

ChEBI ID

Not Available

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 undecanoate (MMDBc0047704)

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