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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:36:02 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030307

Secondary Accession Numbers

HMDB30307

Metabolite Identification

Common Name

2,6,8-Trimethyldecane

Description

2,6,8-Trimethyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,6,8-Trimethyldecane 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. Based on a literature review a significant number of articles have been published on 2,6,8-Trimethyldecane.

Structure

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

HMDB0030307
     RDKit          3D
2,6,8-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6518    1.7232    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4985   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.7408    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.9529   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.5952    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.2061   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.1918   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0495    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3431    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.5360    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.9277   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -0.2156   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.1748    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.3421    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.3786    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4808    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.3338   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6976   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8801    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.6984   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -2.4768   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.7370   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.5935    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.0824    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7806   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.2004   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.8550   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.2300   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.7958    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.9473    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    1.2717   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.4915   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.4804    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.2701    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.8007   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.0627   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.2044   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2477   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.0988   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.1695    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3514    1.1383 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END

HMDB0030307
     RDKit          3D
2,6,8-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6518    1.7232    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4985   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.7408    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.9529   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.5952    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.2061   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.1918   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0495    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3431    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.5360    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.9277   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -0.2156   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.1748    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.3421    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.3786    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4808    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.3338   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6976   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8801    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.6984   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -2.4768   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.7370   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.5935    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.0824    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7806   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.2004   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.8550   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.2300   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.7958    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.9473    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    1.2717   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.4915   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.4804    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.2701    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.8007   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.0627   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.2044   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2477   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.0988   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.1695    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3514    1.1383 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.312  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    1   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   13                                                       
CONECT   10   12   13                                                       
CONECT   11    2    3    8                                                  
CONECT   12    4    6   10                                                  
CONECT   13    5    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0030307
HETATM    1  C1  UNL     1       3.652   1.723   0.505  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.897   0.498  -0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.337  -0.741   0.292  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.585  -1.953  -0.566  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.987  -0.595   0.860  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.860  -0.206  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.621  -1.192  -1.131  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.367  -0.050   0.875  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.517   0.343   0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.804   0.536   0.836  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.840   0.928  -0.202  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.936  -0.216  -1.205  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.190   1.175   0.420  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.814   2.342   0.141  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.562   2.379   0.445  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.530   1.481   1.573  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.009   0.334  -0.435  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.536   0.698  -1.353  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.013  -0.880   1.202  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.851  -1.698  -1.617  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.521  -2.477  -0.201  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.809  -2.737  -0.473  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.715  -1.594   1.316  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.056   0.082   1.754  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.973   0.781  -0.507  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.535  -1.200  -1.781  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.182  -0.855  -1.820  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.490  -2.230  -0.789  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.148   0.796   1.571  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.544  -0.947   1.496  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.294   1.272  -0.499  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.797  -0.491  -0.684  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.089  -0.480   1.209  1.00  0.00           H  
HETATM   34  H21 UNL     1      -2.690   1.270   1.631  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.436   1.801  -0.741  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.239  -0.063  -2.062  1.00  0.00           H  
HETATM   37  H24 UNL     1      -3.791  -1.204  -0.720  1.00  0.00           H  
HETATM   38  H25 UNL     1      -4.956  -0.248  -1.652  1.00  0.00           H  
HETATM   39  H26 UNL     1      -5.943   1.099  -0.367  1.00  0.00           H  
HETATM   40  H27 UNL     1      -5.219   2.169   0.861  1.00  0.00           H  
HETATM   41  H28 UNL     1      -5.373   0.351   1.138  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   35
CONECT   12   36   37   38
CONECT   13   39   40   41
END

HMDB0030307
     RDKit          3D
2,6,8-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6518    1.7232    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4985   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.7408    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.9529   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.5952    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.2061   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.1918   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0495    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3431    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.5360    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.9277   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -0.2156   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.1748    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.3421    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.3786    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4808    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.3338   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6976   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8801    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.6984   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -2.4768   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.7370   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.5935    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.0824    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7806   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.2004   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.8550   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.2300   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.7958    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.9473    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    1.2717   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.4915   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.4804    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.2701    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.8007   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.0627   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.2044   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2477   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.0988   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.1695    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3514    1.1383 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,8-Trimethyl-decane	ChEBI

Chemical Formula

C₁₃H₂₈

Average Molecular Weight

184.3614

Monoisotopic Molecular Weight

184.219100896

IUPAC Name

2,6,8-trimethyldecane

Traditional Name

2,6,8-trimethyldecane

CAS Registry Number

62108-26-3

SMILES

CCC(C)CC(C)CCCC(C)C

InChI Identifier

InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3

InChI Key

SWDJLVOSNCGQGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030307)
Cell membrane (HMDB: HMDB0030307)

Excreta

Biofluid or Excreta

Feces (PMID: 24260553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030307)

Source

Endogenous

Endogenous (HMDB: HMDB0030307)

Plant

Plant (HMDB: HMDB0030307)

Exogenous

Food

Food (HMDB: HMDB0030307)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030307)

Process

Not Available

Role

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	0.042 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	0.00017 g/L	ALOGPS
logP	6.76	ALOGPS
logP	5.77	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	7	ChemAxon
Refractivity	61.46 m³·mol⁻¹	ChemAxon
Polarizability	25.75 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]+	147.936	31661259
DarkChem	[M-H]-	145.258	31661259
DeepCCS	[M+H]+	158.564	30932474
DeepCCS	[M-H]-	155.166	30932474
DeepCCS	[M-2H]-	192.299	30932474
DeepCCS	[M+Na]+	167.961	30932474
AllCCS	[M+H]+	151.1	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	154.5	32859911
AllCCS	[M+Na]+	155.5	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	159.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6,8-Trimethyldecane	CCC(C)CC(C)CCCC(C)C	1124.0	Standard polar	33892256
2,6,8-Trimethyldecane	CCC(C)CC(C)CCCC(C)C	1178.4	Standard non polar	33892256
2,6,8-Trimethyldecane	CCC(C)CC(C)CCCC(C)C	1176.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,8-Trimethyldecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-07fv-9700000000-bdc95e01eebfc5f467f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,8-Trimethyldecane 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 - 2,6,8-Trimethyldecane 10V, Positive-QTOF	splash10-000i-1900000000-4d810a881c956c6643a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 20V, Positive-QTOF	splash10-0550-6900000000-dbae4a722a3e4d51fdf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 40V, Positive-QTOF	splash10-0a4i-9100000000-6b5bad9c92b03aede09b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 10V, Negative-QTOF	splash10-001i-0900000000-565e9d9149734e58b8aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 20V, Negative-QTOF	splash10-001i-0900000000-acd96349202492229b24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 40V, Negative-QTOF	splash10-0cfr-6900000000-df51891f19423758a2d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 10V, Negative-QTOF	splash10-001i-0900000000-c48bf465d36e769c3608	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 20V, Negative-QTOF	splash10-001i-0900000000-db390682349bf97573f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 40V, Negative-QTOF	splash10-03ea-4900000000-e02f43ea007ba5160f84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 10V, Positive-QTOF	splash10-074j-9300000000-4fd99c1f75d7a6ab855b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 20V, Positive-QTOF	splash10-0ab9-9000000000-866d48b187504bd01b94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,8-Trimethyldecane 40V, Positive-QTOF	splash10-052f-9000000000-5e39b4d576cb8ed471d6	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	Adult (>18 years old)	Both	Normal	24260553	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002145

KNApSAcK ID

C00058149

Chemspider ID

474900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

545608

PDB ID

Not Available

ChEBI ID

88814

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818871

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 2,6,8-Trimethyldecane (HMDB0030307)

MOL for HMDB0030307 (2,6,8-Trimethyldecane)

3D MOL for HMDB0030307 (2,6,8-Trimethyldecane)

3D SDF for HMDB0030307 (2,6,8-Trimethyldecane)

3D-SDF for HMDB0030307 (2,6,8-Trimethyldecane)

PDB for HMDB0030307 (2,6,8-Trimethyldecane)

3D PDB for HMDB0030307 (2,6,8-Trimethyldecane)

SMILES for HMDB0030307 (2,6,8-Trimethyldecane)

INCHI for HMDB0030307 (2,6,8-Trimethyldecane)

Structure for HMDB0030307 (2,6,8-Trimethyldecane)

3D Structure for HMDB0030307 (2,6,8-Trimethyldecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra