MiMeDB: Showing metabocard for Linalool acetate (MMDBc0033667)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:58:09 UTC

Update Date

2024-04-30 20:14:49 UTC

Metabolite ID

MMDBc0033667

Metabolite Identification

Common Name

Linalool acetate

Description

Linalyl acetate, also known as 3,7-dimethylocta-1,6-dien-3-yl acetate, is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid that derives from linalool. Linalyl acetate is isolated from numerous plants and essential oils, e.g. clary sage, lavender, lemon etc., and it is used as a flavouring ingredient. Synthetic linalyl acetate is sometimes used as an adulterant in essential oils to make them more marketable.

Structure

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

HMDB0039522
     RDKit          3D
Linalyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.8147   -0.9770    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.9829    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.3165   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.1853   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.1785    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.4365    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.3151    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.3370    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.6666    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    1.0599   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    0.9005   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    1.8192   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    3.1198   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    1.5574   -2.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.5012    3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.4475    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.5358    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -0.8946   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.2431   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.2069   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    0.4167    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.4314   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.9659    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.1616   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -2.3151    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.0674   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.2074    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -1.4723    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.2576   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6620    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.5751    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    2.9521   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    3.4211   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.8265   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HMDB0039522
     RDKit          3D
Linalyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.8147   -0.9770    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.9829    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.3165   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.1853   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.1785    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.4365    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.3151    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.3370    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.6666    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    1.0599   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    0.9005   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    1.8192   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    3.1198   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    1.5574   -2.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.5012    3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.4475    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.5358    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -0.8946   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.2431   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.2069   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    0.4167    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.4314   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.9659    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.1616   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -2.3151    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.0674   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.2074    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -1.4723    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.2576   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6620    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.5751    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    2.9521   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    3.4211   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.8265   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  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       1.953   4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -2.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.390   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   6.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   4.207   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.160   6.875   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.850   5.541   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6    1   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   12                                                       
CONECT   10    2    3    8                                                  
CONECT   11    4   13   14                                                  
CONECT   12    5    6    9   14                                             
CONECT   13   11                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0039522
HETATM    1  C1  UNL     1      -1.815  -0.977   2.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.247  -0.983   1.131  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.637  -0.317  -0.054  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.929  -1.185  -1.250  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.134  -0.178   0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.581  -1.436   0.242  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.039  -1.315   0.355  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.873  -0.337   0.267  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.354  -0.667   0.461  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.594   1.060  -0.020  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.315   0.900  -0.184  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.086   1.819  -1.176  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.859   3.120  -1.241  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.213   1.557  -2.037  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.347  -1.501   3.130  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.915  -0.448   2.618  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.174  -1.536   0.920  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.353  -0.895  -2.151  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.675  -2.243  -0.951  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.018  -1.207  -1.477  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.009   0.417   1.043  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.242   0.431  -0.728  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.291  -1.966   1.218  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.382  -2.162  -0.601  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.569  -2.315   0.571  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.758  -1.067  -0.479  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.917   0.207   0.784  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.388  -1.472   1.221  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.343   1.258  -1.100  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.576   1.662   0.093  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.847   1.575   0.590  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.838   2.952  -0.767  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.889   3.421  -2.287  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.301   3.827  -0.582  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    5   11
CONECT    4   18   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   32   33   34
END

HMDB0039522
     RDKit          3D
Linalyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.8147   -0.9770    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.9829    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.3165   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.1853   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.1785    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.4365    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.3151    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.3370    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.6666    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    1.0599   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    0.9005   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    1.8192   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    3.1198   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    1.5574   -2.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.5012    3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.4475    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.5358    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -0.8946   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.2431   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.2069   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    0.4167    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.4314   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.9659    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.1616   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -2.3151    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.0674   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.2074    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -1.4723    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.2576   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6620    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.5751    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    2.9521   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    3.4211   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.8265   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

Synonyms

Value	Source
Linalyl acetic acid	Generator
(+)-1,5-Dimethyl-1-vinylhex-4-enyl acetate	HMDB
(-)-S-Linalyl acetate	HMDB
(1)-1,5-Dimethyl-1-vinylhex-4-enyl acetate	HMDB
(R)-Linalyl acetate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl acetate	HMDB
1,5-Dimethyl-1-vinylhex-4-en-1-yl acetate	HMDB
1,6-Octadien-3-ol, 3, 7-dimethyl-, acetate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, acetate	HMDB
3,7-Dimethyl-1,6-ctadien-3-ol acetate	HMDB
3,7-Dimethyl-1,6-octadien-3-ol acetate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl acetate	HMDB
3,7-Dimethyl-3-acetate(3R)-1,6-octadien-3-ol	HMDB
3,7-Dimethyl-acetate(3R)-1,6-octadien-3-ol	HMDB
Acetic acid linalool ester	HMDB
Aetic acid linalool ester	HMDB
Bergamiol	HMDB
Bergamol	HMDB
Bergamot mint oil	HMDB
Dehydrolinalool, acetate	HMDB
Ex bois de rose (synthetic)	HMDB
FEMA 2636	HMDB
Licareol acetate	HMDB
Linalol acetate	HMDB
Linalool acetate	HMDB
Linalyl acetate synthetic	HMDB
Lynalyl acetate	HMDB
Phanteine	HMDB
Linalyl acetate, (+-)-isomer	MeSH, HMDB
Linalyl acetate, (R)-isomer	MeSH, HMDB
Linalyl acetate, (S)-isomer	MeSH, HMDB
3,7-Dimethylocta-1,6-dien-3-yl acetic acid	Generator
Linalyl acetate	MeSH

Molecular Formula

C₁₂H₂₀O₂

Average Mass

196.286

Monoisotopic Mass

196.146329884

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl acetate

Traditional Name

linalyl acetate

CAS Registry Number

115-95-7

SMILES

CC(C)=CCCC(C)(OC(C)=O)C=C

InChI Identifier

InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

InChI Key

UWKAYLJWKGQEPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
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

acetate ester (CHEBI:78333 )
monoterpenoid (CHEBI:78333 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.09	ChemAxon
logS	-3.5	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	6	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	23.21 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)	splash10-006x-9100000000-a199bdb794a1711d64d6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-2efbf1c4700ba9b34ab7	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-b497b7871d82184bce3a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-c5a2a32609163f1d8a4d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9100000000-a199bdb794a1711d64d6	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-2efbf1c4700ba9b34ab7	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-b497b7871d82184bce3a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-c5a2a32609163f1d8a4d	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-9400000000-d9b638a0936492863bca	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	splash10-0002-1900000000-0f6c80cf638628060579	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n0-7900000000-c24d96c54b634a5ce01e	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-edecc6807b28c4e59a9d	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-e20da33a45dcd63c6105	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfs-3900000000-f698e30236a468ad6ab9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0553-9800000000-80dff10f3d6586f64ec2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9400000000-fe0af33cbf0db86bab7b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-f337ba0b5012d00f9c12	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f855cab3bee89dd8f267	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9300000000-db6bdfd0a5edf9f3864c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9200000000-7cd15204eb37717e9726	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-91362b0817199d37003e	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9100000000-712e3c9398c0bf42fe1a	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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	Plant	Thymus vulgaris	FooDB	31437929
Plant	Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Essential oil	Origanum majorana	FooDB	31437929
Plant	Seed	Anethum graveolens	FooDB	31437929
Plant	Plant	Origanum majorana	FooDB	31437929
Plant	Leaf essential oil	Laurus nobilis	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant	Seed essential oil	Coriandrum sativum	FooDB	31437929
Plant	Essential oil	Ocimum basilicum	FooDB	31437929
Plant	Leaves	Apium graveolens	FooDB	31437929
Plant	Plant	Artemisia vulgaris	FooDB	31437929
Plant	Fruit	Elettaria cardamomum	FooDB	31437929
Plant	Leaves	Mentha arvensis	FooDB	31437929
Plant	Plant	Ocimum basilicum	FooDB	31437929
Plant	Fruit	Citrus aurantiifolia	FooDB	31437929
Plant	Bark	Cinnamomum verum	FooDB	31437929
Plant	Fruit	Piper nigrum	FooDB	31437929
Plant	Flower	Tilia	FooDB	31437929
Plant	Essential oil	Myristica fragrans	FooDB	31437929
Plant	Plant	Origanum vulgare	FooDB	31437929
Plant	Plant	Cymbopogon citratus	FooDB	31437929
Plant	Plant	Satureja montana	FooDB	31437929
Plant	Flower	Helianthus annuus	FooDB	31437929
Plant	Shoot	Origanum onites	FooDB	31437929
Plant	Essential oil	Salvia officinalis	FooDB	31437929
Plant	Essential oil	Rosmarinus officinalis	FooDB	31437929
Plant	Leaves	Mentha aquatica	FooDB	31437929
Plant	Essential oil	Citrus limon	FooDB	31437929
Plant	Essential oil	Mentha spicata	FooDB	31437929
Plant	Silk stigma style	Crocus sativus	FooDB	31437929
Plant	Leaves	Ficus carica	FooDB	31437929
Plant	Plant	Salvia officinalis	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

HMDB0039522

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Linalyl acetate

METLIN ID

Not Available

PubChem Compound

8294

PDB ID

Not Available

ChEBI ID

78333

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 Linalool acetate (MMDBc0033667)

MOL for #<Metabolite:0x00007fecb2fd7f18>

3D MOL for #<Metabolite:0x00007fecb2fd7f18>

3D SDF for #<Metabolite:0x00007fecb2fd7f18>

3D-SDF for #<Metabolite:0x00007fecb2fd7f18>

PDB for #<Metabolite:0x00007fecb2fd7f18>

3D PDB for #<Metabolite:0x00007fecb2fd7f18>

SMILES for #<Metabolite:0x00007fecb2fd7f18>

INCHI for #<Metabolite:0x00007fecb2fd7f18>

Structure for #<Metabolite:0x00007fecb2fd7f18>

3D Structure for #<Metabolite:0x00007fecb2fd7f18>