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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:39:54 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030930

Secondary Accession Numbers

HMDB30930

Metabolite Identification

Common Name

1-Tridecene

Description

1-Tridecene, also known as N-tridec-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-tridecene is considered to be a hydrocarbon. 1-Tridecene has been detected, but not quantified in, several different foods, such as cauliflowers (Brassica oleracea var. botrytis), fats and oils, fruits, milk and milk products, and nuts. This could make 1-tridecene a potential biomarker for the consumption of these foods. 1-Tridecene, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on 1-Tridecene.

Structure

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

HMDB0030930
     RDKit          3D
1-Tridecene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4109    1.1362   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.7117   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.9079    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.4207    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.2049    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.5134    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.2537    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.4179    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.2086    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6145   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.1250   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.1204   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    1.1255   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.9705   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.6493   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.1883   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    1.5529    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5007    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.0166    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.3100    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.2075    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.4089   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.5014   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1033   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.4068    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2184    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.4497    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.8332    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.4562    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1322    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    0.0721   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.5709   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9770   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.4807   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.1545    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.5898   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    1.0077   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.5206   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9138   -1.0794 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
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END

HMDB0030930
     RDKit          3D
1-Tridecene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4109    1.1362   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.7117   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.9079    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.4207    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.2049    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.5134    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.2537    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.4179    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.2086    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6145   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.1250   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.1204   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    1.1255   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.9705   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.6493   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.1883   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    1.5529    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5007    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.0166    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.3100    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.2075    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.4089   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.5014   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1033   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.4068    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2184    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.4497    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.8332    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.4562    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1322    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    0.0721   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.5709   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9770   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.4807   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.1545    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.5898   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    1.0077   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.5206   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9138   -1.0794 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
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  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      16.005   0.000   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      14.671   0.770   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      13.337   0.000   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      12.003   0.770   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      10.670   0.000   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       9.336   0.770   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
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   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0030930
HETATM    1  C1  UNL     1       5.411   1.136  -1.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.214   0.712  -0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.645   0.908   0.545  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.359  -0.421   1.172  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.387  -1.205   0.365  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.030  -0.513   0.190  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.378  -0.254   1.483  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.908   0.418   1.508  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.127  -0.209   0.991  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.103  -0.614  -0.427  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.497  -1.125  -0.821  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.573  -0.120  -0.678  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.360   1.126  -1.506  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.775   0.970  -2.155  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.018   1.649  -0.446  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.594   0.188  -1.561  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.752   1.553   0.455  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.389   1.501   1.131  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.309  -1.017   1.271  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.029  -0.310   2.245  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.245  -2.208   0.836  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.774  -1.409  -0.648  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.214   0.501  -0.288  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.528  -1.103  -0.560  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.097   0.407   2.081  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.257  -1.218   2.080  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.740   1.450   0.989  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.114   0.833   2.578  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.044   0.456   1.214  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.421  -1.132   1.605  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.669   0.072  -1.152  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.463  -1.571  -0.486  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.692  -1.977  -0.140  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.392  -1.481  -1.863  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.796   0.154   0.364  1.00  0.00           H  
HETATM   36  H23 UNL     1      -5.513  -0.590  -1.102  1.00  0.00           H  
HETATM   37  H24 UNL     1      -4.631   1.008  -2.555  1.00  0.00           H  
HETATM   38  H25 UNL     1      -3.337   1.521  -1.430  1.00  0.00           H  
HETATM   39  H26 UNL     1      -5.029   1.914  -1.079  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   37   38   39
END

HMDB0030930
     RDKit          3D
1-Tridecene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4109    1.1362   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.7117   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.9079    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.4207    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.2049    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.5134    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.2537    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.4179    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.2086    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6145   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.1250   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.1204   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    1.1255   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.9705   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.6493   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.1883   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    1.5529    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5007    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.0166    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.3100    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.2075    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.4089   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.5014   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1033   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.4068    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2184    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.4497    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.8332    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.4562    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1322    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    0.0721   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.5709   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9770   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.4807   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.1545    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.5898   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    1.0077   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.5206   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9138   -1.0794 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
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tridec-1-ene	MeSH
Tridecene	MeSH
1-Tridecylene	HMDB
alpha-Tridecene	HMDB
Tridec-1-ene	HMDB
Tridecene-1	HMDB
Tridecylene	HMDB

Chemical Formula

C₁₃H₂₆

Average Molecular Weight

182.3455

Monoisotopic Molecular Weight

182.203450832

IUPAC Name

tridec-1-ene

Traditional Name

1-tridecene

CAS Registry Number

2437-56-1

SMILES

CCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3

InChI Key

VQOXUMQBYILCKR-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 (LMFA11000331 )

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-13 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.037 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.89	ALOGPS
logP	5.94	ChemAxon
logS	-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	10	ChemAxon
Refractivity	61.66 m³·mol⁻¹	ChemAxon
Polarizability	25.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	147.082	31661259
DarkChem	[M-H]-	146.026	31661259
DeepCCS	[M+H]+	154.722	30932474
DeepCCS	[M-H]-	151.997	30932474
DeepCCS	[M-2H]-	188.688	30932474
DeepCCS	[M+Na]+	164.133	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.77 minutes	32390414
Predicted by Siyang on May 30, 2022	23.7858 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2801.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	835.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	306.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	554.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1001.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1055.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	170.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2166.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	648.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1925.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	804.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	848.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	678.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Tridecene	CCCCCCCCCCCC=C	1365.0	Standard polar	33892256
1-Tridecene	CCCCCCCCCCCC=C	1292.1	Standard non polar	33892256
1-Tridecene	CCCCCCCCCCCC=C	1285.8	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-Tridecene CI-B (Non-derivatized)	splash10-01wk-9400000000-2ba0ec20f0b2ccfde7b0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Tridecene CI-B (Non-derivatized)	splash10-01wk-9400000000-2ba0ec20f0b2ccfde7b0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tridecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-c1ff8e2ebb83cb19e6f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tridecene 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-Tridecene 10V, Positive-QTOF	splash10-001i-0900000000-c37c5b91006572c12daa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 20V, Positive-QTOF	splash10-001i-4900000000-d68d3f6649eaa1194c15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 40V, Positive-QTOF	splash10-052f-9100000000-a2a78644250de2e57e1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 10V, Negative-QTOF	splash10-001i-0900000000-08fab17480f0a8f153f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 20V, Negative-QTOF	splash10-001i-0900000000-ac7e1ae306de922873bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 40V, Negative-QTOF	splash10-00lr-7900000000-a839e096706dfbdb7e6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 10V, Positive-QTOF	splash10-0ac4-9100000000-2c95ad35121d55cee2cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 20V, Positive-QTOF	splash10-0a4i-9000000000-14d2ecaa2c7cb0e4a4e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 40V, Positive-QTOF	splash10-052f-9000000000-eb28f0f20627404c83cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 10V, Negative-QTOF	splash10-001i-0900000000-a403d3b5ba70bb1e7cd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 20V, Negative-QTOF	splash10-001i-0900000000-a403d3b5ba70bb1e7cd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tridecene 40V, Negative-QTOF	splash10-010r-6900000000-1ddc63fec10823fa5032	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Normal	21970810	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details

Associated Disorders and Diseases

Disease References

Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002899

KNApSAcK ID

C00058045

Chemspider ID

16180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17095

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1156891

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Tridecene (HMDB0030930)

MOL for HMDB0030930 (1-Tridecene)

3D MOL for HMDB0030930 (1-Tridecene)

3D SDF for HMDB0030930 (1-Tridecene)

3D-SDF for HMDB0030930 (1-Tridecene)

PDB for HMDB0030930 (1-Tridecene)

3D PDB for HMDB0030930 (1-Tridecene)

SMILES for HMDB0030930 (1-Tridecene)

INCHI for HMDB0030930 (1-Tridecene)

Structure for HMDB0030930 (1-Tridecene)

3D Structure for HMDB0030930 (1-Tridecene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra