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Showing metabocard for 1-Dodecene (HMDB0059874)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:34:20 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059874
Secondary Accession Numbers
  • HMDB59874
Metabolite Identification
Common Name1-Dodecene
Description1-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
Data?1563865985
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059874 (1-Dodecene)


  Mrv0541 02241221392D          

 12 11  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059874 (1-Dodecene)

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
Download

3D SDF for HMDB0059874 (1-Dodecene)


  Mrv0541 02241221392D          

 12 11  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059874

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H24

> <MOLECULAR_WEIGHT>
168.319

> <EXACT_MASS>
168.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.8771816652109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodec-1-ene

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.494561896333334

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.058299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-dodecene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059874 (1-Dodecene)

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
Download

PDB for HMDB0059874 (1-Dodecene)

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
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3D PDB for HMDB0059874 (1-Dodecene)

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
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SMILES for HMDB0059874 (1-Dodecene)

CCCCCCCCCCC=C
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INCHI for HMDB0059874 (1-Dodecene)

InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dodec-1-eneHMDB
DodeceneHMDB
Chemical FormulaC12H24
Average Molecular Weight168.319
Monoisotopic Molecular Weight168.187800768
IUPAC Namedodec-1-ene
Traditional Name1-dodecene
CAS Registry NumberNot 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 KeyCRSBERNSMYQZNG-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00037 g/LALOGPS
logP6.53ALOGPS
logP5.49ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.06 m³·mol⁻¹ChemAxon
Polarizability23.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.55431661259
DarkChem[M-H]-140.89731661259
DeepCCS[M+H]+151.65730932474
DeepCCS[M-H]-148.89230932474
DeepCCS[M-2H]-185.7230932474
DeepCCS[M+Na]+161.00930932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.432859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-150.632859911
AllCCS[M+Na-2H]-152.532859911
AllCCS[M+HCOO]-154.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-DodeceneCCCCCCCCCCC=C1265.4Standard polar33892256
1-DodeceneCCCCCCCCCCC=C1189.1Standard non polar33892256
1-DodeceneCCCCCCCCCCC=C1183.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Dodecene CI-B (Non-derivatized)splash10-07j2-9400000000-f41caa1b0c6529bd6b2f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Dodecene CI-B (Non-derivatized)splash10-07j2-9400000000-f41caa1b0c6529bd6b2f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Dodecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9300000000-eb835a0610deca4309212016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Dodecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Dodecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 10V, Positive-QTOFsplash10-014i-0900000000-8d266ecc00d74e31e5872015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 20V, Positive-QTOFsplash10-014i-5900000000-9beb313294fc2a8d56772015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 40V, Positive-QTOFsplash10-052f-9100000000-5f3ca231a46ee2ed1fd72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 10V, Negative-QTOFsplash10-014i-0900000000-204c19facb70a39831002015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 20V, Negative-QTOFsplash10-014i-0900000000-2482db320fe60e6b218f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 40V, Negative-QTOFsplash10-014i-8900000000-ba4ebd4b8d82ef5b2f382015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 10V, Positive-QTOFsplash10-0aba-9000000000-91837ccde77b64a3eadc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 20V, Positive-QTOFsplash10-0a4i-9000000000-a1bce74048abcfb35c572021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 40V, Positive-QTOFsplash10-0a4l-9000000000-c3e2f560647d46c995f02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 10V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 20V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Dodecene 40V, Negative-QTOFsplash10-014i-9800000000-1cd68959d8401b1476b62021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005520
KNApSAcK IDNot Available
Chemspider ID7891
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Dodecene
METLIN IDNot Available
PubChem Compound8183
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. 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 ]
  11. 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 ]
  12. 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 ]
  13. 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 ]
  14. 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 ]