MiMeDB: Showing metabocard for 1-Dodecene (MMDBc0047631)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:01 UTC

Update Date

2022-09-01 01:47:26 UTC

MiMeDB ID

MMDBc0047631

Metabolite Identification

Common Name

1-Dodecene

Description

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

Synonyms

Not Available

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-07j2-9400000000-f41caa1b0c6529bd6b2f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-07j2-9400000000-f41caa1b0c6529bd6b2f	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-9300000000-eb835a0610deca430921	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	splash10-014i-0900000000-8d266ecc00d74e31e587	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-5900000000-9beb313294fc2a8d5677	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-5f3ca231a46ee2ed1fd7	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-204c19facb70a3983100	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-2482db320fe60e6b218f	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-8900000000-ba4ebd4b8d82ef5b2f38	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aba-9000000000-91837ccde77b64a3eadc	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-a1bce74048abcfb35c57	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c3e2f560647d46c995f0	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-63916477fa16a995df3c	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-63916477fa16a995df3c	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9800000000-1cd68959d8401b1476b6	2021-10-11	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant	Plant	Glycine max	FooDB	31437929	details
Plant		Brassica oleracea var. botrytis	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]

Showing metabocard for 1-Dodecene (MMDBc0047631)

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