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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:34:20 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059874

Secondary Accession Numbers

HMDB59874

Metabolite Identification

Common Name

1-Dodecene

Description

1-Dodecene, also known as dodec-1-ene, 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-dodecene is considered to be a hydrocarbon lipid molecule. These are acyclic unsaturated compounds containing at least one carbon-carbon double bond. 1-Dodecene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Dodecene has been detected, but not quantified in, cauliflowers and soy beans. This could make 1-dodecene a potential biomarker for the consumption of these foods.

Structure

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

HMDB0059874
     RDKit          3D
1-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.2332    0.9296    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.1462    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.0618    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.0279    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.1573   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.3610   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.1182   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.3001   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.6128    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -0.7823    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.4718   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    1.6072    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.0882    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    1.7041    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.1607    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.1987   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.8884    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -0.2176    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.9645   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.8315   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.0506   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.2099   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.6820    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.7705   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.1745   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    0.5513   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.1798   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.2001    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.5215    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.0166    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -1.6210   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.3204   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.7655   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1307    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.2197    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    2.2896    0.5459 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
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HMDB0059874
     RDKit          3D
1-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.2332    0.9296    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.1462    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.0618    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.0279    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.1573   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.3610   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.1182   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.3001   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.6128    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -0.7823    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.4718   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    1.6072    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.0882    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    1.7041    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.1607    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.1987   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.8884    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -0.2176    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.9645   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.8315   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.0506   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.2099   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.6820    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.7705   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.1745   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    0.5513   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.1798   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.2001    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.5215    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.0166    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -1.6210   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.3204   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.7655   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1307    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.2197    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    2.2896    0.5459 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
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  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       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243  -6.105   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                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0059874
HETATM    1  C1  UNL     1       5.233   0.930   2.169  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.421   1.146   1.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.951   0.062   0.269  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.418  -0.028   0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.060  -1.157  -0.613  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.583  -1.361  -0.640  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.101  -0.118  -1.126  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.601  -0.300  -1.206  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.165  -0.613   0.142  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.649  -0.782   0.051  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.319   0.472  -0.441  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.004   1.607   0.510  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.557  -0.088   2.351  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.587   1.704   2.823  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.064   2.161   0.926  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.244   0.199  -0.786  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.364  -0.888   0.619  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.068  -0.218   1.337  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.050   0.964  -0.038  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.384  -0.831  -1.638  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.625  -2.051  -0.278  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.382  -2.210  -1.346  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.242  -1.682   0.370  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.137   0.770  -0.469  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.237   0.174  -2.135  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.086   0.551  -1.705  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.803  -1.180  -1.863  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.923   0.200   0.890  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.684  -1.522   0.600  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.006  -1.017   1.091  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.942  -1.621  -0.612  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.442   0.320  -0.507  1.00  0.00           H  
HETATM   33  H21 UNL     1      -4.028   0.766  -1.459  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.075   2.131   0.251  1.00  0.00           H  
HETATM   35  H23 UNL     1      -3.885   1.220   1.550  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.894   2.290   0.546  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   34   35   36
END

HMDB0059874
     RDKit          3D
1-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.2332    0.9296    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.1462    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.0618    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.0279    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.1573   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.3610   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.1182   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.3001   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.6128    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -0.7823    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.4718   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    1.6072    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.0882    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    1.7041    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.1607    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.1987   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.8884    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -0.2176    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.9645   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.8315   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.0506   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.2099   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.6820    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.7705   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.1745   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    0.5513   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.1798   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.2001    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.5215    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.0166    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -1.6210   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.3204   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.7655   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1307    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.2197    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    2.2896    0.5459 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
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodec-1-ene	HMDB
Dodecene	HMDB

Chemical Formula

C₁₂H₂₄

Average Molecular Weight

168.319

Monoisotopic Molecular Weight

168.187800768

IUPAC Name

dodec-1-ene

Traditional Name

1-dodecene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC=C

InChI Identifier

InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3

InChI Key

CRSBERNSMYQZNG-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

Hydrocarbons (LMFA11000313 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059874)
Cell membrane (HMDB: HMDB0059874)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Breath (PMID: 22835687)

Source

Exogenous

Exogenous (HMDB: HMDB0059874)

Food

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Process

Naturally occurring process

Biological process

Biochemical pathway

Asthma (HMDB: HMDB0059874)

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	0.00037 g/L	ALOGPS
logP	6.53	ALOGPS
logP	5.49	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	57.06 m³·mol⁻¹	ChemAxon
Polarizability	23.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.554	31661259
DarkChem	[M-H]-	140.897	31661259
DeepCCS	[M+H]+	151.657	30932474
DeepCCS	[M-H]-	148.892	30932474
DeepCCS	[M-2H]-	185.72	30932474
DeepCCS	[M+Na]+	161.009	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Dodecene	CCCCCCCCCCC=C	1265.4	Standard polar	33892256
1-Dodecene	CCCCCCCCCCC=C	1189.1	Standard non polar	33892256
1-Dodecene	CCCCCCCCCCC=C	1183.8	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-Dodecene CI-B (Non-derivatized)	splash10-07j2-9400000000-f41caa1b0c6529bd6b2f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Dodecene CI-B (Non-derivatized)	splash10-07j2-9400000000-f41caa1b0c6529bd6b2f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-9300000000-eb835a0610deca430921	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Dodecene 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-Dodecene 10V, Positive-QTOF	splash10-014i-0900000000-8d266ecc00d74e31e587	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 20V, Positive-QTOF	splash10-014i-5900000000-9beb313294fc2a8d5677	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 40V, Positive-QTOF	splash10-052f-9100000000-5f3ca231a46ee2ed1fd7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 10V, Negative-QTOF	splash10-014i-0900000000-204c19facb70a3983100	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 20V, Negative-QTOF	splash10-014i-0900000000-2482db320fe60e6b218f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 40V, Negative-QTOF	splash10-014i-8900000000-ba4ebd4b8d82ef5b2f38	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 10V, Positive-QTOF	splash10-0aba-9000000000-91837ccde77b64a3eadc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 20V, Positive-QTOF	splash10-0a4i-9000000000-a1bce74048abcfb35c57	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 40V, Positive-QTOF	splash10-0a4l-9000000000-c3e2f560647d46c995f0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 10V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 20V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dodecene 40V, Negative-QTOF	splash10-014i-9800000000-1cd68959d8401b1476b6	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Breath
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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Allergic asthma	22835687	details

Associated Disorders and Diseases

Disease References

Asthma
Caldeira M, Perestrelo R, Barros AS, Bilelo MJ, Morete A, Camara JS, Rocha SM: Allergic asthma exhaled breath metabolome: a challenge for comprehensive two-dimensional gas chromatography. J Chromatogr A. 2012 Sep 7;1254:87-97. doi: 10.1016/j.chroma.2012.07.023. Epub 2012 Jul 16. [PubMed:22835687 ]

Associated OMIM IDs

600807 (Asthma)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005520

KNApSAcK ID

Not Available

Chemspider ID

7891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Dodecene

METLIN ID

Not Available

PubChem Compound

8183

PDB ID

Not Available

ChEBI ID

Not Available

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

Holm J, Roberts JT: Thermally induced hydrosilylation at deuterium-terminated silicon nanoparticles: an investigation of the radical chain propagation mechanism. Langmuir. 2009 Jun 16;25(12):7050-6. doi: 10.1021/la8042236. [PubMed:19425604 ]
Franking R, Kim H, Chambers SA, Mangham AN, Hamers RJ: Photochemical grafting of organic alkenes to single-crystal TiO2 surfaces: a mechanistic study. Langmuir. 2012 Aug 21;28(33):12085-93. doi: 10.1021/la302169k. Epub 2012 Aug 9. [PubMed:22746250 ]
Luska KL, Demmans KZ, Stratton SA, Moores A: Rhodium complexes stabilized by phosphine-functionalized phosphonium ionic liquids used as higher alkene hydroformylation catalysts: influence of the phosphonium headgroup on catalytic activity. Dalton Trans. 2012 Nov 21;41(43):13533-40. doi: 10.1039/c2dt31797d. [PubMed:23023783 ]
Kim MJ, Sohn TI, Kim D, Paton RS: Concise substrate-controlled asymmetric total syntheses of dioxabicyclic marine natural products with 2,10-dioxabicyclo-[7.3.0]dodecene and 2,9-dioxabicyclo[6.3.0]undecene skeletons. J Am Chem Soc. 2012 Dec 12;134(49):20178-88. doi: 10.1021/ja310249u. Epub 2012 Nov 29. [PubMed:23194584 ]
Mason SA, Arey J, Atkinson R: Rate constants for the gas-phase reactions of NO3 radicals and O3 with C6-C14 1-alkenes and 2-methyl-1-alkenes at 296 +/- 2 K. J Phys Chem A. 2009 May 14;113(19):5649-56. doi: 10.1021/jp9014614. [PubMed:19385593 ]
Bhadani A, Singh S: Novel gemini pyridinium surfactants: synthesis and study of their surface activity, DNA binding, and cytotoxicity. Langmuir. 2009 Oct 6;25(19):11703-12. doi: 10.1021/la901641f. [PubMed:19788223 ]
Alvarez SD, Derfus AM, Schwartz MP, Bhatia SN, Sailor MJ: The compatibility of hepatocytes with chemically modified porous silicon with reference to in vitro biosensors. Biomaterials. 2009 Jan;30(1):26-34. doi: 10.1016/j.biomaterials.2008.09.005. Epub 2008 Oct 8. [PubMed:18845334 ]
Tzur-Balter A, Gilert A, Massad-Ivanir N, Segal E: Engineering porous silicon nanostructures as tunable carriers for mitoxantrone dihydrochloride. Acta Biomater. 2013 Apr;9(4):6208-17. doi: 10.1016/j.actbio.2012.12.010. Epub 2012 Dec 27. [PubMed:23274152 ]
Sun YL, Huang LQ, Pelosi P, Wang CZ: Expression in antennae and reproductive organs suggests a dual role of an odorant-binding protein in two sibling Helicoverpa species. PLoS One. 2012;7(1):e30040. doi: 10.1371/journal.pone.0030040. Epub 2012 Jan 23. [PubMed:22291900 ]
Huang HY, Lin CL, Jiang SH, Singco B, Cheng YJ: Capillary electrochromatography-mass spectrometry determination of melamine and related triazine by-products using poly(divinyl benzene-alkene-vinylbenzyl trimethylammonium chloride) monolithic stationary phases. Anal Chim Acta. 2012 Mar 16;719:96-103. doi: 10.1016/j.aca.2011.12.073. Epub 2012 Jan 10. [PubMed:22340537 ]
Wannaborworn M, Praserthdam P, Jongsomjit B: Observation of different catalytic activity of various 1-olefins during ethylene/1-olefin copolymerization with homogeneous metallocene catalysts. Molecules. 2011 Jan 7;16(1):373-83. doi: 10.3390/molecules16010373. [PubMed:21217603 ]
Cai Z, Ohmagari M, Nakayama Y, Shiono T: Highly Active Syndiospecific Living Polymerization of Higher 1-Alkene with ansa-Fluorenylamidodimethyltitanium Complex. Macromol Rapid Commun. 2009 Nov 2;30(21):1812-6. doi: 10.1002/marc.200900413. Epub 2009 Sep 1. [PubMed:21638458 ]
Nishino N, Arey J, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with a series of C6-C14 alkenes at 299 +/- 2 K. J Phys Chem A. 2009 Feb 5;113(5):852-7. doi: 10.1021/jp809305w. [PubMed:19127989 ]
Park JS, Kinsella JM, Jandial DD, Howell SB, Sailor MJ: Cisplatin-loaded porous Si microparticles capped by electroless deposition of platinum. Small. 2011 Jul 18;7(14):2061-9. doi: 10.1002/smll.201100438. Epub 2011 Jun 1. [PubMed:21630444 ]

Showing metabocard for 1-Dodecene (HMDB0059874)

MOL for HMDB0059874 (1-Dodecene)

3D MOL for HMDB0059874 (1-Dodecene)

3D SDF for HMDB0059874 (1-Dodecene)

3D-SDF for HMDB0059874 (1-Dodecene)

PDB for HMDB0059874 (1-Dodecene)

3D PDB for HMDB0059874 (1-Dodecene)

SMILES for HMDB0059874 (1-Dodecene)

INCHI for HMDB0059874 (1-Dodecene)

Structure for HMDB0059874 (1-Dodecene)

3D Structure for HMDB0059874 (1-Dodecene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra