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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:31 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061834

Secondary Accession Numbers

HMDB61834

Metabolite Identification

Common Name

1-Tetradecene

Description

1-Tetradecene, also known as alpha-tetradecene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-tetradecene is considered to be a hydrocarbon lipid molecule. 1-Tetradecene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Tetradecene is found, on average, in the highest concentration within safflowers. This could make 1-tetradecene a potential biomarker for the consumption of these foods. An unbranched fourteen-carbon alkene with one double bond between C-1 and C-2.

Structure

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

HMDB0061834
     RDKit          3D
1-Tetradecene
 42 41  0  0  0  0  0  0  0  0999 V2000
    5.9871    0.7386    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.2900    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.8602   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -0.2246    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.6506   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.4802   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.0836   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.0048   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.3704   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.2195   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3015   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -0.8024    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.2490    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    0.9148    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453    1.0238    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -0.0382    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.0720    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.7668   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.5178   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.0871    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.1294    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.4309    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.0780   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    1.3212   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.9131    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -0.3043   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.9661   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.7070    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -1.9203   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.6971   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -2.2603   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.6059   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.5261   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.7040    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    1.1394   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -1.6900    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.0572   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.0559    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.0865    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152    1.8518    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.6922    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    0.9990    2.1867 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
  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  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END

HMDB0061834
     RDKit          3D
1-Tetradecene
 42 41  0  0  0  0  0  0  0  0999 V2000
    5.9871    0.7386    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.2900    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.8602   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -0.2246    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.6506   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.4802   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.0836   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.0048   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.3704   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.2195   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3015   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -0.8024    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.2490    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    0.9148    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453    1.0238    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -0.0382    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.0720    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.7668   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.5178   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.0871    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.1294    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.4309    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.0780   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    1.3212   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.9131    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -0.3043   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.9661   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.7070    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -1.9203   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.6971   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -2.2603   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.6059   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.5261   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.7040    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    1.1394   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -1.6900    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.0572   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.0559    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.0865    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152    1.8518    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.6922    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    0.9990    2.1867 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
  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  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0061834
HETATM    1  C1  UNL     1       5.987   0.739   1.830  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.686   1.290   0.676  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.497   0.860  -0.099  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.742  -0.225   0.588  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.555  -0.651  -0.213  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.608   0.480  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.387   0.084  -1.240  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.388  -1.005  -0.543  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.594  -1.370  -1.379  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.522  -0.219  -1.598  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.014   0.301  -0.272  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.748  -0.802   0.443  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.249  -0.249   1.787  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.171   0.915   1.419  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.845   1.024   2.425  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.360  -0.038   2.220  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.312   2.072   0.276  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.841   1.767  -0.144  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.762   0.518  -1.109  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.378   0.087   1.604  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.362  -1.129   0.775  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.027  -1.431   0.390  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.914  -1.078  -1.177  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.088   1.321  -1.008  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.319   0.913   0.544  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.755  -0.304  -2.201  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.272   0.966  -1.372  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.717  -0.707   0.473  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.234  -1.920  -0.397  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.205  -1.697  -2.398  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.071  -2.260  -0.965  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.090   0.606  -2.168  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.435  -0.526  -2.168  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.184   0.704   0.344  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.736   1.139  -0.462  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.143  -1.690   0.629  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.661  -1.057  -0.128  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.810  -1.056   2.283  1.00  0.00           H  
HETATM   39  H25 UNL     1      -3.392   0.087   2.393  1.00  0.00           H  
HETATM   40  H26 UNL     1      -4.615   1.852   1.307  1.00  0.00           H  
HETATM   41  H27 UNL     1      -5.668   0.692   0.431  1.00  0.00           H  
HETATM   42  H28 UNL     1      -5.975   0.999   2.187  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   40   41   42
END

HMDB0061834
     RDKit          3D
1-Tetradecene
 42 41  0  0  0  0  0  0  0  0999 V2000
    5.9871    0.7386    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.2900    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.8602   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -0.2246    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.6506   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.4802   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.0836   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.0048   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.3704   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.2195   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3015   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -0.8024    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.2490    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    0.9148    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453    1.0238    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -0.0382    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.0720    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.7668   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.5178   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.0871    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.1294    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.4309    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.0780   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    1.3212   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.9131    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -0.3043   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.9661   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.7070    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -1.9203   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.6971   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -2.2603   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.6059   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.5261   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.7040    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    1.1394   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -1.6900    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.0572   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.0559    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.0865    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152    1.8518    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.6922    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    0.9990    2.1867 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
  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  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Tetradecylene	ChEBI
alpha-Tetradecene	ChEBI
N-Tetradec-1-ene	ChEBI
a-Tetradecene	Generator
Α-tetradecene	Generator

Chemical Formula

C₁₄H₂₈

Average Molecular Weight

196.3721

Monoisotopic Molecular Weight

196.219100896

IUPAC Name

tetradec-1-ene

Traditional Name

1-tetradecene

CAS Registry Number

1120-36-1

SMILES

CCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3

InChI Key

HFDVRLIODXPAHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkene (CHEBI:77505 )
Hydrocarbons (LMFA11000329 )

Ontology

Not Available

Saliva (HMDB: HMDB0061834)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Safflower (FooDB: FOOD00042)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.27	ALOGPS
logP	6.38	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.26 m³·mol⁻¹	ChemAxon
Polarizability	28.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.09	31661259
DarkChem	[M-H]-	151.135	31661259
DeepCCS	[M+H]+	158.461	30932474
DeepCCS	[M-H]-	155.034	30932474
DeepCCS	[M-2H]-	192.377	30932474
DeepCCS	[M+Na]+	167.848	30932474
AllCCS	[M+H]+	158.0	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	161.4	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	162.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Tetradecene	CCCCCCCCCCCCC=C	1464.2	Standard polar	33892256
1-Tetradecene	CCCCCCCCCCCCC=C	1395.4	Standard non polar	33892256
1-Tetradecene	CCCCCCCCCCCCC=C	1387.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Tetradecene EI-B (Non-derivatized)	splash10-052f-9000000000-c164fdcba229cacaea87	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Tetradecene EI-B (Non-derivatized)	splash10-0a4l-9000000000-2064e9ca5f6367c98603	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Tetradecene CI-B (Non-derivatized)	splash10-01ot-9700000000-283472fd7bc74e3efa11	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Tetradecene EI-B (Non-derivatized)	splash10-052f-9000000000-c164fdcba229cacaea87	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Tetradecene EI-B (Non-derivatized)	splash10-0a4l-9000000000-2064e9ca5f6367c98603	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Tetradecene CI-B (Non-derivatized)	splash10-01ot-9700000000-283472fd7bc74e3efa11	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tetradecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ad-9500000000-801949ad5af4d0207be4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tetradecene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 10V, Positive-QTOF	splash10-0002-0900000000-20b95c47acb1dfd9eb9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 20V, Positive-QTOF	splash10-0002-4900000000-dc50a9b1f705b9a044e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 40V, Positive-QTOF	splash10-052f-9200000000-271e5d12b0d51972a6dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 10V, Negative-QTOF	splash10-0002-0900000000-3855469bf5809e8ac0a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 20V, Negative-QTOF	splash10-0002-0900000000-243fbd8bc54f091a80c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 40V, Negative-QTOF	splash10-002b-6900000000-c70969ed1dae5d7d0c78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 10V, Positive-QTOF	splash10-0592-9200000000-be4b246325ea3d93e2a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 20V, Positive-QTOF	splash10-0abc-9000000000-ff19083f751743f2d894	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 40V, Positive-QTOF	splash10-0a4l-9000000000-141922a730f36877bc57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 10V, Negative-QTOF	splash10-0002-0900000000-a144c2e247ea7109ab95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 20V, Negative-QTOF	splash10-0002-0900000000-a144c2e247ea7109ab95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tetradecene 40V, Negative-QTOF	splash10-00r2-3900000000-de3fa65d41f5fb256e1f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004769

KNApSAcK ID

Not Available

Chemspider ID

13622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14260

PDB ID

Not Available

ChEBI ID

77505

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Markovetz AJ, Klug MJ, Forney FW: Oxidation of 1-tetradecene by Pseudomonas aeruginosa. J Bacteriol. 1967 Apr;93(4):1289-93. [PubMed:4962057 ]
Allen JE, Markovetz AJ: Oxidation of n-tetradecane and 1-tetradecene by fungi. J Bacteriol. 1970 Aug;103(2):426-34. [PubMed:5432008 ]
CAMIEN MN, DUNN MS: Back-mutation of Lactobacillus casei 280-16 and 1-tetradecene sensitivity in a back-mutant strain. Arch Biochem Biophys. 1956 Feb;60(2):452-5. [PubMed:13292925 ]
Aschmann SM, Tuazon EC, Arey J, Atkinson R: Products and mechanisms of the gas-phase reactions of OH radicals with 1-octene and 7-tetradecene in the presence of NO. Environ Sci Technol. 2010 May 15;44(10):3825-31. doi: 10.1021/es100550n. [PubMed:20420450 ]
Anatoly Kramer, Phil Surana, Pramod Nandapurkar, Norman Yang, 'High viscosity polyalphaolefins based on 1-hexene, 1-dodecene and 1-tetradecene.' U.S. Patent US20070225533, issued September 27, 2007. [Link]
Maria Goze, Pramod Nandapurkar, Norman Yang, 'Low viscosity PAO based on 1-tetradecene.' U.S. Patent US20070225534, issued September 27, 2007. [Link]
C. S. Warren Huang, Karl W. Meyer, 'Process for separating 1-dodecene and 1-tetradecene from an aluminum alkyl chain growth product.' U.S. Patent US4929788, issued June, 1967. [Link]
Shakti N. Upadhyay, Ram A. Vishwakarma, Sabari Ghosal, Supriya Shukla, Chanda Bose, Anita Kamra, U.S. Patent US5962515, issued October 05, 1999. [Link]
Maria Caridad Brillantes Goze, Pramod Jayant Nandapurkar, Norman Yang, 'Low viscosity PAO based on 1-tetradecene.' U.S. Patent US07544850, issued June 09, 2009. [Link]
Anatoly Ilich Kramer, Phil Surana, Pramod Jayant Nandapurkar, Norman Yang, 'High viscosity polyalphaolefins based on 1-hexene, 1-dodecene and 1-tetradecene.' U.S. Patent US07547811, issued June 16, 2009. [Link]

Showing metabocard for 1-Tetradecene (HMDB0061834)

MOL for HMDB0061834 (1-Tetradecene)

3D MOL for HMDB0061834 (1-Tetradecene)

3D SDF for HMDB0061834 (1-Tetradecene)

3D-SDF for HMDB0061834 (1-Tetradecene)

PDB for HMDB0061834 (1-Tetradecene)

3D PDB for HMDB0061834 (1-Tetradecene)

SMILES for HMDB0061834 (1-Tetradecene)

INCHI for HMDB0061834 (1-Tetradecene)

Structure for HMDB0061834 (1-Tetradecene)

3D Structure for HMDB0061834 (1-Tetradecene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra