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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-03-07 21:36:05 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0059907

Secondary Accession Numbers

HMDB59907

Metabolite Identification

Common Name

Tetradecane

Description

Tetradecane, also known as CH3-[CH2]12-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Tetradecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, tetradecane is considered to be a hydrocarbon lipid molecule. Tetradecane is a mild, alkane, and waxy tasting compound. Tetradecane is found, on average, in the highest concentration within black walnuts. Tetradecane has also been detected, but not quantified, in several different foods, such as lemon balms, common buckwheats, cucumbers, allspices, and green bell peppers. This could make tetradecane a potential biomarker for the consumption of these foods. Tetradecane, with regard to humans, has been found to be associated with several diseases such as crohn's disease, ulcerative colitis, nonalcoholic fatty liver disease, and asthma; tetradecane has also been linked to the inborn metabolic disorder celiac disease. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.

Structure

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

HMDB0059907
     RDKit          3D
Tetradecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    6.1717   -0.0952    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.0017   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    1.1260   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.1888   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.0611   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.4415    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.5884    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    0.9009   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.3199   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.1007   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.9528   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.6180   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -0.7923    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.3413    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307   -0.7174    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    0.9212    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.5680   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.9819   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.1954   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.8554    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    2.0803    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    2.1007   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.3166   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.8898   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.0807   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.6346    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.3875    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.5093    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.2261    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.3377   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.7111    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.1022   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.7058    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.9891   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.5113   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.7427   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.5620   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -2.4255   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -2.2340    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -1.5052    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -0.3862   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    0.4172    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.3278    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2961    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END

HMDB0059907
     RDKit          3D
Tetradecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    6.1717   -0.0952    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.0017   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    1.1260   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.1888   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.0611   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.4415    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.5884    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    0.9009   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.3199   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.1007   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.9528   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.6180   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -0.7923    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.3413    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307   -0.7174    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    0.9212    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.5680   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.9819   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.1954   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.8554    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    2.0803    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    2.1007   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.3166   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.8898   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.0807   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.6346    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.3875    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.5093    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.2261    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.3377   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.7111    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.1022   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.7058    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.9891   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.5113   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.7427   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.5620   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -2.4255   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -2.2340    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -1.5052    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -0.3862   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    0.4172    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.3278    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2961    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.221   7.438   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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0059907
HETATM    1  C1  UNL     1       6.172  -0.095   0.529  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.981   0.002  -0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.057   1.126  -0.014  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.909   1.189  -0.982  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.105  -0.061  -1.035  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.485  -0.442   0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.555   0.588   0.824  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.616   0.901  -0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.472  -0.320  -0.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.599   0.101  -1.235  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.554  -0.953  -1.598  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.343  -1.618  -0.553  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.301  -0.792   0.235  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.784   0.341   1.018  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.931  -0.717   1.406  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.537   0.921   0.798  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.995  -0.568  -0.054  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.473  -0.982  -0.355  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.372   0.195  -1.441  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.650   0.855   0.983  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.598   2.080   0.025  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.289   2.101  -0.846  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.373   1.317  -2.005  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.736  -0.890  -1.389  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.319   0.081  -1.807  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.262  -0.635   1.033  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.937  -1.387   0.138  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.138   1.509   1.028  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.217   0.226   1.829  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.198   1.338  -1.007  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.193   1.711   0.415  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.837  -1.102  -0.818  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.817  -0.706   0.613  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.086   0.989  -0.792  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.097   0.511  -2.165  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.996  -1.743  -2.190  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.286  -0.562  -2.370  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.988  -2.426  -1.025  1.00  0.00           H  
HETATM   39  H25 UNL     1      -3.714  -2.234   0.160  1.00  0.00           H  
HETATM   40  H26 UNL     1      -5.855  -1.505   0.922  1.00  0.00           H  
HETATM   41  H27 UNL     1      -6.134  -0.386  -0.423  1.00  0.00           H  
HETATM   42  H28 UNL     1      -5.425   0.417   1.960  1.00  0.00           H  
HETATM   43  H29 UNL     1      -5.027   1.328   0.512  1.00  0.00           H  
HETATM   44  H30 UNL     1      -3.768   0.296   1.396  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42   43   44
END

HMDB0059907
     RDKit          3D
Tetradecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    6.1717   -0.0952    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.0017   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    1.1260   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.1888   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.0611   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.4415    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.5884    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    0.9009   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.3199   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.1007   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.9528   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.6180   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -0.7923    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.3413    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307   -0.7174    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    0.9212    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.5680   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.9819   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.1954   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.8554    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    2.0803    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    2.1007   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.3166   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.8898   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.0807   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.6346    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.3875    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.5093    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.2261    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.3377   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.7111    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.1022   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.7058    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.9891   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.5113   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.7427   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.5620   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -2.4255   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -2.2340    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -1.5052    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -0.3862   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    0.4172    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.3278    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2961    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]12-CH3	ChEBI
N-Tetradecane	ChEBI
Tetradekan	ChEBI

Chemical Formula

C₁₄H₃₀

Average Molecular Weight

198.388

Monoisotopic Molecular Weight

198.23475096

IUPAC Name

tetradecane

Traditional Name

tetradecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

BGHCVCJVXZWKCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:41253 )
Hydrocarbons (LMFA11000586 )

Ontology

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	5.5e-05 g/L	ALOGPS
logP	7.7	ALOGPS
logP	6.69	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.22 m³·mol⁻¹	ChemAxon
Polarizability	29.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.089	31661259
DarkChem	[M-H]-	151.054	31661259
DeepCCS	[M+H]+	156.928	30932474
DeepCCS	[M-H]-	153.766	30932474
DeepCCS	[M-2H]-	190.717	30932474
DeepCCS	[M+Na]+	166.38	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	162.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetradecane	CCCCCCCCCCCCCC	1409.1	Standard polar	33892256
Tetradecane	CCCCCCCCCCCCCC	1401.3	Standard non polar	33892256
Tetradecane	CCCCCCCCCCCCCC	1399.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tetradecane GC-MS (Non-derivatized)	splash10-00di-9100000000-8774faafa64b5f45d039	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetradecane EI-B (Non-derivatized)	splash10-052f-9000000000-358738bddc4a0cb69ad1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetradecane EI-B (Non-derivatized)	splash10-0a4i-9000000000-97d43db8a1ee2fb60342	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetradecane CI-B (Non-derivatized)	splash10-0002-1900000000-8c2331bed6a10288665e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetradecane GC-MS (Non-derivatized)	splash10-00di-9100000000-8774faafa64b5f45d039	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9600000000-36e4758fcb3823d7e905	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9000000000-8f0edc0c5237c5d652ba	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 10V, Positive-QTOF	splash10-0002-0900000000-eb8b2af1449351234257	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 20V, Positive-QTOF	splash10-0002-4900000000-18a029faab909ebe7c65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 40V, Positive-QTOF	splash10-052f-9200000000-56d456895ddae2b6e8e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 10V, Negative-QTOF	splash10-0002-0900000000-4a443f5b3d9b0bd54de8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 20V, Negative-QTOF	splash10-0002-0900000000-f66fa6b87036ba20f041	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 40V, Negative-QTOF	splash10-000t-6900000000-d4c651b0bd613b63cddc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 10V, Positive-QTOF	splash10-0002-8900000000-8268f1d54b4c6aeb249c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 20V, Positive-QTOF	splash10-0ab9-9000000000-162812413d7c901e5ed1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 40V, Positive-QTOF	splash10-052f-9000000000-a210d70face918684564	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 10V, Negative-QTOF	splash10-0002-0900000000-918de0f624032951fb6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 20V, Negative-QTOF	splash10-0002-0900000000-918de0f624032951fb6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradecane 40V, Negative-QTOF	splash10-0002-2900000000-e985d206a0c67793addf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Breath
Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26806034	details
Feces	Detected and Quantified	0-1377.772 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24657864	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	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	21546028	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	26806034	details
Feces	Detected and Quantified	0-52808.974 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohns disease	26806034	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Celiac disease	24657864	details

Associated Disorders and Diseases

Disease References

Asthma
Caldeira M, Barros AS, Bilelo MJ, Parada A, Camara JS, Rocha SM: Profiling allergic asthma volatile metabolic patterns using a headspace-solid phase microextraction/gas chromatography based methodology. J Chromatogr A. 2011 Jun 17;1218(24):3771-80. doi: 10.1016/j.chroma.2011.04.026. Epub 2011 Apr 16. [PubMed:21546028 ]
Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ] Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ] 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

600807 (Asthma)
266600 (Crohn's disease)
212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004731

KNApSAcK ID

C00035879

Chemspider ID

11883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetradecane

METLIN ID

Not Available

PubChem Compound

12389

PDB ID

Not Available

ChEBI ID

41253

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

Not Available

Showing metabocard for Tetradecane (HMDB0059907)

MOL for HMDB0059907 (Tetradecane)

3D MOL for HMDB0059907 (Tetradecane)

3D SDF for HMDB0059907 (Tetradecane)

3D-SDF for HMDB0059907 (Tetradecane)

PDB for HMDB0059907 (Tetradecane)

3D PDB for HMDB0059907 (Tetradecane)

SMILES for HMDB0059907 (Tetradecane)

INCHI for HMDB0059907 (Tetradecane)

Structure for HMDB0059907 (Tetradecane)

3D Structure for HMDB0059907 (Tetradecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra