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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-23 06:19:03 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062790

Secondary Accession Numbers

HMDB62790

Metabolite Identification

Common Name

2,7,10-trimethyldodecane

Description

2,7,10-trimethyldodecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,7,10-trimethyldodecane is considered to be a hydrocarbon lipid molecule. 2,7,10-trimethyldodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. An alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10.

Structure

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

HMDB0062790
     RDKit          3D
2,7,10-trimethyldodecane
 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.4099    1.6118   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.1935   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.2619    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.5015    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.7795    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.7106    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.3885    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -2.8503    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.6649    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.6333    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    1.3334   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.6453   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.3505   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.5221    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.6244   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.6212   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.9316   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.6474   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.8459    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.4917   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.8380   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -0.2558   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -1.5703    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.0847    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.8216    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.1827    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.1212    3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.3625    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.3949    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -3.4462    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -3.1165    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -3.2088    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.3902   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2730   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.4332    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    1.3037    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    2.3691   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.5839   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.2162   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.3446   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.1721   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.2374    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -1.0826    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.1276    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.1382   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.3318    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    2.2546    0.2888 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

HMDB0062790
     RDKit          3D
2,7,10-trimethyldodecane
 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.4099    1.6118   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.1935   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.2619    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.5015    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.7795    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.7106    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.3885    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -2.8503    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.6649    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.6333    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    1.3334   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.6453   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.3505   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.5221    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.6244   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.6212   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.9316   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.6474   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.8459    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.4917   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.8380   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -0.2558   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -1.5703    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.0847    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.8216    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.1827    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.1212    3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.3625    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.3949    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -3.4462    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -3.1165    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -3.2088    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.3902   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2730   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.4332    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    1.3037    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    2.3691   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.5839   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.2162   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.3446   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.1721   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.2374    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -1.0826    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.1276    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.1382   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.3318    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    2.2546    0.2888 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         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       9.240   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241   7.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0062790
HETATM    1  C1  UNL     1      -3.410   1.612  -1.391  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.855   1.194  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.100  -0.262   0.229  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.648  -0.502   0.179  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.704  -0.780   1.561  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.311  -0.711   2.017  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.250  -1.388   1.262  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.390  -2.850   1.026  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.356  -0.665   0.121  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.054   0.633   0.555  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.663   1.333  -0.621  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.728   0.645  -1.365  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.017   0.350  -0.721  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.992  -0.522   0.477  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.793   1.624  -0.367  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.010   2.621  -1.585  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.017   0.932  -2.147  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.515   1.647  -1.326  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.332   1.846   0.757  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.799   1.492  -0.055  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.705  -0.838  -0.636  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.035  -0.256  -0.808  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.753  -1.570   0.427  1.00  0.00           H  
HETATM   24  H9  UNL     1      -5.067   0.085   1.012  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.123  -1.822   1.711  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.333  -0.183   2.314  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.284  -1.121   3.085  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.040   0.363   2.179  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.691  -1.395   2.024  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.496  -3.446   1.958  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.220  -3.117   0.340  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.542  -3.209   0.542  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.454  -0.390  -0.610  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.072  -1.273  -0.465  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.755   0.433   1.380  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.256   1.304   0.970  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.021   2.369  -0.328  1.00  0.00           H  
HETATM   38  H23 UNL     1       0.820   1.584  -1.345  1.00  0.00           H  
HETATM   39  H24 UNL     1       2.939   1.216  -2.333  1.00  0.00           H  
HETATM   40  H25 UNL     1       2.327  -0.345  -1.764  1.00  0.00           H  
HETATM   41  H26 UNL     1       4.651  -0.172  -1.520  1.00  0.00           H  
HETATM   42  H27 UNL     1       3.162  -1.237   0.499  1.00  0.00           H  
HETATM   43  H28 UNL     1       4.981  -1.083   0.489  1.00  0.00           H  
HETATM   44  H29 UNL     1       4.052   0.128   1.394  1.00  0.00           H  
HETATM   45  H30 UNL     1       5.049   2.138  -1.329  1.00  0.00           H  
HETATM   46  H31 UNL     1       5.746   1.332   0.126  1.00  0.00           H  
HETATM   47  H32 UNL     1       4.184   2.255   0.289  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    9   29
CONECT    8   30   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42   43   44
CONECT   15   45   46   47
END

HMDB0062790
     RDKit          3D
2,7,10-trimethyldodecane
 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.4099    1.6118   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.1935   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.2619    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.5015    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.7795    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.7106    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.3885    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -2.8503    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.6649    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.6333    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    1.3334   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.6453   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.3505   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.5221    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.6244   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.6212   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.9316   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.6474   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.8459    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.4917   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.8380   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -0.2558   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -1.5703    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.0847    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.8216    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.1827    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.1212    3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.3625    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.3949    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -3.4462    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -3.1165    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -3.2088    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.3902   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2730   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.4332    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    1.3037    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    2.3691   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.5839   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.2162   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.3446   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.1721   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.2374    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -1.0826    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.1276    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.1382   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.3318    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    2.2546    0.2888 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Amidinophenylphthalimide	HMDB

Chemical Formula

C₁₅H₃₂

Average Molecular Weight

212.421

Monoisotopic Molecular Weight

212.25040103

IUPAC Name

2,7,10-trimethyldodecane

Traditional Name

2,7,10-trimethyldodecane

CAS Registry Number

74645-98-0

SMILES

CCC(C)CCC(C)CCCCC(C)C

InChI Identifier

InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3

InChI Key

JCJGCZBSINPZAJ-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

alkane (CHEBI:84280 )
Hydrocarbons (LMFA11000686 )

Ontology

Not Available

Breath (PMID: 24086492)

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	4.0e-05 g/l	ALOGPS
LogP	7.76	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.76	ALOGPS
logP	6.66	ChemAxon
logS	-6.7	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	70.66 m³·mol⁻¹	ChemAxon
Polarizability	30.02 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]+	155.13	31661259
DarkChem	[M-H]-	151.946	31661259
DeepCCS	[M+H]+	162.296	30932474
DeepCCS	[M-H]-	159.263	30932474
DeepCCS	[M-2H]-	195.853	30932474
DeepCCS	[M+Na]+	171.515	30932474
AllCCS	[M+H]+	162.3	32859911
AllCCS	[M+H-H2O]+	158.8	32859911
AllCCS	[M+NH4]+	165.4	32859911
AllCCS	[M+Na]+	166.4	32859911
AllCCS	[M-H]-	164.1	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	167.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,7,10-trimethyldodecane	CCC(C)CCC(C)CCCCC(C)C	1318.9	Standard polar	33892256
2,7,10-trimethyldodecane	CCC(C)CCC(C)CCCCC(C)C	1374.6	Standard non polar	33892256
2,7,10-trimethyldodecane	CCC(C)CCC(C)CCCCC(C)C	1374.7	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 - 2,7,10-trimethyldodecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9600000000-17d78b820c8afd771a3d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7,10-trimethyldodecane 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 - 2,7,10-trimethyldodecane 10V, Positive-QTOF	splash10-03di-1190000000-a14bec8f298b798b025d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 20V, Positive-QTOF	splash10-0c03-9520000000-c5b8ba1b8cbec758dc14	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 40V, Positive-QTOF	splash10-0a4i-9000000000-ec9099e0969f659e11bc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 10V, Negative-QTOF	splash10-03di-0090000000-ea9019d71ae84d68c2c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 20V, Negative-QTOF	splash10-03di-0090000000-007fa3a122fa65e8c775	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 40V, Negative-QTOF	splash10-0bvj-5910000000-e8f5e716858e03810f7f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 10V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 20V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 40V, Negative-QTOF	splash10-03di-3950000000-6a3ee02a8a4c803264dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 10V, Positive-QTOF	splash10-01w0-9230000000-8fc8104fefb66e72028a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 20V, Positive-QTOF	splash10-0a4r-9000000000-e8abaf3918fb1076b9b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7,10-trimethyldodecane 40V, Positive-QTOF	splash10-0abc-9000000000-638418e49e2985f22c62	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Breath

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

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93447

PDB ID

Not Available

ChEBI ID

84280

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 2,7,10-trimethyldodecane (HMDB0062790)

MOL for HMDB0062790 (2,7,10-trimethyldodecane)

3D MOL for HMDB0062790 (2,7,10-trimethyldodecane)

3D SDF for HMDB0062790 (2,7,10-trimethyldodecane)

3D-SDF for HMDB0062790 (2,7,10-trimethyldodecane)

PDB for HMDB0062790 (2,7,10-trimethyldodecane)

3D PDB for HMDB0062790 (2,7,10-trimethyldodecane)

SMILES for HMDB0062790 (2,7,10-trimethyldodecane)

INCHI for HMDB0062790 (2,7,10-trimethyldodecane)

Structure for HMDB0062790 (2,7,10-trimethyldodecane)

3D Structure for HMDB0062790 (2,7,10-trimethyldodecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra