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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:43:15 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031444

Secondary Accession Numbers

HMDB31444

Metabolite Identification

Common Name

N-Dodecane

Description

N-Dodecane, also known as bihexyl or CH3-[CH2]10-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. Thus, N-dodecane is considered to be a hydrocarbon. N-Dodecane is an alkane tasting compound. N-Dodecane is found, on average, in the highest concentration within black walnuts (Juglans nigra). N-Dodecane has also been detected, but not quantified in, several different foods, such as soy beans (Glycine max), carrots (Daucus carota ssp. sativus), papayas (Carica papaya), mung beans (Vigna radiata), and sweet cherries (Prunus avium). This could make N-dodecane a potential biomarker for the consumption of these foods. N-Dodecane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. N-Dodecane, with regard to humans, has been found to be associated with several diseases such as asthma and clostridium difficile infection; N-dodecane has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on N-Dodecane.

Structure

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

HMDB0031444
     RDKit          3D
N-Dodecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.7819    0.3873   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.9443   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.8861    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.4155   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.3640    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.1158   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.2106   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.7027   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    0.8474   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.4423   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.2577   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    0.7417    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    0.3505   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    0.6040   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.1943    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.6906   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -1.2653    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.9187    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.2676    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.5865   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.1202   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.3926    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.3270    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    1.1274   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -0.5730   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    0.9627    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.7463    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.0014   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.6608   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    1.1894   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    1.6219   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.9383    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -1.1510   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.2391    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.0150   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.8270    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.2972    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.7437    0.8286 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END

HMDB0031444
     RDKit          3D
N-Dodecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.7819    0.3873   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.9443   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.8861    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.4155   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.3640    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.1158   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.2106   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.7027   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    0.8474   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.4423   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.2577   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    0.7417    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    0.3505   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    0.6040   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.1943    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.6906   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -1.2653    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.9187    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.2676    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.5865   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.1202   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.3926    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.3270    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    1.1274   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -0.5730   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    0.9627    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.7463    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.0014   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.6608   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    1.1894   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    1.6219   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.9383    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -1.1510   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.2391    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.0150   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.8270    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.2972    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.7437    0.8286 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  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       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    HMDB0031444
HETATM    1  C1  UNL     1       5.782   0.387  -0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.314  -0.944  -0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.968  -0.886   0.583  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.888  -0.415  -0.363  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.536  -0.364   0.305  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.541   0.116  -0.727  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.863   0.211  -0.174  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.738   0.703  -1.324  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.179   0.847  -0.914  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.783  -0.442  -0.448  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.237  -0.258  -0.045  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.376   0.742   1.079  1.00  0.00           C  
HETATM   13  H1  UNL     1       6.909   0.350  -0.603  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.460   0.604  -1.603  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.522   1.194   0.124  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.312  -1.691  -0.864  1.00  0.00           H  
HETATM   17  H5  UNL     1       6.043  -1.265   0.713  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.694  -1.919   0.888  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.940  -0.268   1.498  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.091   0.586  -0.788  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.788  -1.120  -1.224  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.619   0.393   1.132  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.246  -1.327   0.759  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.845   1.127  -1.042  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.569  -0.573  -1.593  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.837   0.963   0.634  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.211  -0.746   0.220  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.706  -0.001  -2.177  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.337   1.661  -1.701  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.767   1.189  -1.790  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.197   1.622  -0.099  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.227  -0.938   0.367  1.00  0.00           H  
HETATM   33  H21 UNL     1      -3.789  -1.151  -1.300  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.588  -1.239   0.347  1.00  0.00           H  
HETATM   35  H23 UNL     1      -5.850  -0.015  -0.925  1.00  0.00           H  
HETATM   36  H24 UNL     1      -6.459   0.827   1.298  1.00  0.00           H  
HETATM   37  H25 UNL     1      -4.905   0.297   1.972  1.00  0.00           H  
HETATM   38  H26 UNL     1      -5.017   1.744   0.829  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   36   37   38
END

HMDB0031444
     RDKit          3D
N-Dodecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.7819    0.3873   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.9443   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.8861    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.4155   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.3640    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.1158   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.2106   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.7027   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    0.8474   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.4423   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -0.2577   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    0.7417    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    0.3505   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    0.6040   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.1943    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.6906   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -1.2653    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.9187    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.2676    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.5865   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.1202   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.3926    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.3270    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    1.1274   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -0.5730   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    0.9627    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.7463    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.0014   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    1.6608   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    1.1894   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    1.6219   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.9383    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -1.1510   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.2391    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.0150   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.8270    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.2972    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.7437    0.8286 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bihexyl	ChEBI
CH3-[CH2]10-CH3	ChEBI
Dihexyl	ChEBI
Dodekan	ChEBI
Adakane 12	HMDB
Dodecane	HMDB
Duodecane	HMDB
N-Dodecane	ChEBI

Chemical Formula

C₁₂H₂₆

Average Molecular Weight

170.3348

Monoisotopic Molecular Weight

170.203450832

IUPAC Name

dodecane

Traditional Name

dodecane

CAS Registry Number

112-40-3

SMILES

CCCCCCCCCCCC

InChI Identifier

InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

InChI Key

SNRUBQQJIBEYMU-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

alkane (CHEBI:28817 )
Hydrocarbons (C08374 )
Hydrocarbons (LMFA11000004 )
an alkane (CPD-9290 )

Ontology

Physiological effect

Organoleptic effect

Odor

Alkane

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031444)
Cell membrane (HMDB: HMDB0031444)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Breath (PMID: 24086492)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031444)

Source

Endogenous

Endogenous (HMDB: HMDB0031444)

Plant

Plant (HMDB: HMDB0031444)

Exogenous

Food

Food (HMDB: HMDB0031444)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Drupe

Sweet cherry (FooDB: FOOD00145)

Nut

Black walnut (FooDB: FOOD00093)

Exogenous (HMDB: HMDB0031444)

Process

Naturally occurring process

Biological process

Biochemical pathway

Asthma (HMDB: HMDB0031444)

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-9.6 °C	Not Available
Boiling Point	215.00 to 217.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.7e-06 mg/mL at 25 °C	Not Available
LogP	6.10	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	6.42	ALOGPS
logP	5.8	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	9	ChemAxon
Refractivity	57.01 m³·mol⁻¹	ChemAxon
Polarizability	24.83 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]+	143.338	31661259
DarkChem	[M-H]-	141.591	31661259
DeepCCS	[M+H]+	150.328	30932474
DeepCCS	[M-H]-	147.74	30932474
DeepCCS	[M-2H]-	184.144	30932474
DeepCCS	[M+Na]+	159.667	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.4	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	154.5	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.	9.28 minutes	32390414
Predicted by Siyang on May 30, 2022	24.0398 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2787.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	872.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	321.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	579.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1040.9 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	1052.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	178.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2155.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	662.7 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	1974.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	821.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	890.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	689.3 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Dodecane	CCCCCCCCCCCC	1203.1	Standard polar	33892256
N-Dodecane	CCCCCCCCCCCC	1200.7	Standard non polar	33892256
N-Dodecane	CCCCCCCCCCCC	1195.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized)	splash10-00di-9000000000-0d2ee31199fa78ad1923	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Dodecane EI-B (Non-derivatized)	splash10-052f-9000000000-e297100d4245d91a3893	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Dodecane EI-B (Non-derivatized)	splash10-052f-9000000000-a4f0cf165600c30ffaef	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Dodecane EI-B (Non-derivatized)	splash10-052f-9000000000-60adc4e587abee13f129	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Dodecane CI-B (Non-derivatized)	splash10-014i-4900000000-77ecfe81dc6e88ed28fa	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized)	splash10-00di-9000000000-0d2ee31199fa78ad1923	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bp-9300000000-1ccc27343d7e787ee3f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Dodecane 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 - N-Dodecane 10V, Positive-QTOF	splash10-00di-0900000000-21e062aa96ec16e89392	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 20V, Positive-QTOF	splash10-00di-4900000000-5e4acc12c0c521f692cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 40V, Positive-QTOF	splash10-052f-9100000000-571ef8f4f8e666b8fc69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 10V, Negative-QTOF	splash10-014i-0900000000-9bad2e117436ac812c2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 20V, Negative-QTOF	splash10-014i-0900000000-8ae4075807f6155db3c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 40V, Negative-QTOF	splash10-014i-7900000000-5a5d553d01e358a74970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 10V, Negative-QTOF	splash10-014i-0900000000-d6c880cdece871597236	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 20V, Negative-QTOF	splash10-014i-0900000000-d6c880cdece871597236	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 40V, Negative-QTOF	splash10-014i-4900000000-866fe5a3e6e6a801157a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 10V, Positive-QTOF	splash10-0kg9-9300000000-1210f6acc3cdafa81c0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 20V, Positive-QTOF	splash10-0a4u-9000000000-cefd79d4393ddc0a63fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dodecane 40V, Positive-QTOF	splash10-052f-9000000000-c0b7df4f608194aa5365	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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	17314143	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details
Feces	Detected and Quantified	0-4481.370 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)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Allergic asthma	21546028	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected and Quantified	0-25068.277 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Clostridium difficile infection	30986230	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 ]
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 ]
Clostridium difficile infection
Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]

Associated OMIM IDs

600807 (Asthma)
212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Dodecane

METLIN ID

Not Available

PubChem Compound

8182

PDB ID

Not Available

ChEBI ID

28817

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1242151

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Showing metabocard for N-Dodecane (HMDB0031444)

MOL for HMDB0031444 (N-Dodecane)

3D MOL for HMDB0031444 (N-Dodecane)

3D SDF for HMDB0031444 (N-Dodecane)

3D-SDF for HMDB0031444 (N-Dodecane)

PDB for HMDB0031444 (N-Dodecane)

3D PDB for HMDB0031444 (N-Dodecane)

SMILES for HMDB0031444 (N-Dodecane)

INCHI for HMDB0031444 (N-Dodecane)

Structure for HMDB0031444 (N-Dodecane)

3D Structure for HMDB0031444 (N-Dodecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra