MiMeDB: Showing metabocard for Hexyl hexanoate (MMDBc0033652)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:57:32 UTC

Update Date

2024-09-28 05:33:00 UTC

Metabolite ID

MMDBc0033652

Metabolite Identification

Common Name

Hexyl hexanoate

Description

Hexyl hexanoate, also known as capryl caproate or fema 2572, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 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

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 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                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -6.091  -7.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.758  -8.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.424  -7.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.090  -8.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.757  -7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.577  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.911  -7.315   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.244  -8.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.578  -7.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.912  -8.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.245  -7.315   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.244  -9.625   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.579  -8.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.913  -7.315   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   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    8                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0033619
HETATM    1  C1  UNL     1      -6.218  -0.753   0.896  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.565   0.201  -0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.105  -0.126  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.321  -0.063   0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.877  -0.375   0.835  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.188   0.580  -0.110  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.184   0.230  -0.219  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.087   0.898  -0.998  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.680   1.886  -1.661  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.529   0.536  -1.117  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.859  -0.667  -0.261  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.296  -1.070  -0.350  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.215   0.035   0.102  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.648  -0.470  -0.022  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.586  -1.615   1.160  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.486  -0.176   1.809  1.00  0.00           H  
HETATM   17  H3  UNL     1      -7.199  -1.115   0.479  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.622   1.257   0.286  1.00  0.00           H  
HETATM   19  H5  UNL     1      -6.068   0.099  -1.059  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.735   0.561  -1.062  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.072  -1.147  -0.723  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.764  -0.847   1.666  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.528   0.900   1.488  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.416  -0.366   1.848  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.734  -1.397   0.444  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.627   0.407  -1.119  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.284   1.600   0.256  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.177   1.387  -0.914  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.686   0.241  -2.177  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.646  -0.382   0.786  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.239  -1.537  -0.499  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.568  -1.444  -1.358  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.446  -1.917   0.362  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.991   0.233   1.181  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.108   0.975  -0.451  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.733  -1.195  -0.850  1.00  0.00           H  
HETATM   37  H23 UNL     1       7.335   0.378  -0.229  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.967  -0.901   0.943  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
CONECT    8    9    9   10
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 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
Capryl caproate	ChEBI
Hexanoic acid hexyl ester	ChEBI
Hexanoic acid, hexyl ester	ChEBI
Hexyl caproate	ChEBI
Hexyl hexoate	ChEBI
N-Hexyl caproate	ChEBI
N-Hexyl hexanoate	ChEBI
N-Hexyl N-hexanoate	ChEBI
Capryl caproic acid	Generator
Hexanoate hexyl ester	Generator
Hexanoate, hexyl ester	Generator
Hexyl caproic acid	Generator
Hexyl hexoic acid	Generator
N-Hexyl caproic acid	Generator
N-Hexyl hexanoic acid	Generator
N-Hexyl N-hexanoic acid	Generator
Hexyl hexanoic acid	Generator
FEMA 2572	HMDB
Hexyl N-hexanoate	HMDB

Molecular Formula

C₁₂H₂₄O₂

Average Mass

200.3178

Monoisotopic Mass

200.177630012

IUPAC Name

hexyl hexanoate

Traditional Name

hexanoic acid, hexyl ester

CAS Registry Number

6378-65-0

SMILES

CCCCCCOC(=O)CCCCC

InChI Identifier

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

InChI Key

NCDCLPBOMHPFCV-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

Wax monoesters (LMFA07010438 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.71	ALOGPS
logP	4.17	ChemAxon
logS	-4.2	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	58.92 m³·mol⁻¹	ChemAxon
Polarizability	25.67 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)	splash10-0006-9100000000-33bceaef03295494e537	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-33bceaef03295494e537	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0acc-9200000000-983e12286cae57d6f4c8	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-7390000000-01e6dba123e775e14f11	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-26e0ff2854d62257ca32	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-5c4a7c20ee65adff9b56	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-5900000000-d7429771a4fff5a524a3	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-7900000000-4a06c98375dfb5ad5aa6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05te-9100000000-ee0b5f35b924ac6de3bb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-8900000000-b28d35960749f7490f19	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9800000000-d20ee06b5513c6efa3ca	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9000000000-424180a16b881d5862fa	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4u-9000000000-ecd2c537b6dbe33753ec	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-9000000000-cd9294b56099e68f9764	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-4b8052a470388ac991be	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, CDCl₃, experimental)		2016-09-19	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	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Fruit juice	Passiflora edulis	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

HMDB0033619

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011707

KNApSAcK ID

C00053316

Chemspider ID

21430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22873

PDB ID

Not Available

ChEBI ID

156492

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 Hexyl hexanoate (MMDBc0033652)

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