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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:14:52 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094665

Secondary Accession Numbers

HMDB94665

Metabolite Identification

Common Name

2,2,4,6,6-Pentamethyl-3-heptene

Description

2,2,4,6,6-Pentamethyl-3-heptene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few articles have been published on 2,2,4,6,6-Pentamethyl-3-heptene.

Structure

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

HMDB0094665
     RDKit          3D
2,2,4,6,6-Pentamethyl-3-heptene
 36 35  0  0  0  0  0  0  0  0999 V2000
    0.1458   -0.3381   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.5359   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.3021    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.9362   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.4102    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    1.4443   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9779    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.1187    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.1134   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    1.2085    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -0.8708    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.2134   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.2415   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.6000   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -0.4639    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -0.5711   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3290   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8557   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.7135    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1755    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.5217    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3688   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.2750   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.8455   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.1518    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.9962    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0832   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.6701   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.1440   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.9906    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.4906    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2312    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8977    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.8380    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.4033    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HMDB0094665
     RDKit          3D
2,2,4,6,6-Pentamethyl-3-heptene
 36 35  0  0  0  0  0  0  0  0999 V2000
    0.1458   -0.3381   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.5359   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.3021    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.9362   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.4102    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    1.4443   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9779    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.1187    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.1134   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    1.2085    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -0.8708    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.2134   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.2415   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.6000   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -0.4639    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -0.5711   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3290   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8557   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.7135    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1755    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.5217    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3688   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.2750   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.8455   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.1518    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.9962    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0832   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.6701   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.1440   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.9906    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.4906    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2312    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8977    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.8380    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.4033    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HEADER    PROTEIN                                 16-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-20         0                                  
HETATM    1  C   UNK     0    8640.3428637.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8641.6748638.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8643.0098637.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8642.4488639.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8640.9088639.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8639.0068638.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8637.6728637.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8636.3378638.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8635.0038637.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8637.1068639.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8635.5658639.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8639.0068640.161   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0094665
HETATM    1  C1  UNL     1       0.146  -0.338  -1.694  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.041  -0.536  -0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.134  -0.302   0.508  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.435   0.139  -0.022  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.143  -0.936  -0.820  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.344   0.410   1.189  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.377   1.444  -0.781  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.185  -0.978   0.428  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.388  -0.119   0.295  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.888   0.113  -1.094  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.266   1.208   1.002  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.507  -0.871   1.039  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.300  -1.213  -2.255  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.152  -0.241  -2.086  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.389   0.600  -1.950  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.009  -0.464   1.595  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.507  -0.571  -1.804  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.060  -1.329  -0.308  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.500  -1.856  -0.944  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.756   0.713   2.068  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.089   1.175   0.972  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.887  -0.522   1.486  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.897   1.369  -1.782  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.946   2.275  -0.270  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.350   1.845  -0.879  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.024  -1.152   1.514  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.475  -1.996   0.036  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.000   0.083  -1.075  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.589  -0.670  -1.819  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.652   1.144  -1.444  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.097   1.991   0.215  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.227   1.491   1.489  1.00  0.00           H  
HETATM   33  H21 UNL     1      -1.492   1.231   1.767  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.487  -1.898   0.616  1.00  0.00           H  
HETATM   35  H23 UNL     1      -3.359  -0.838   2.126  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.448  -0.403   0.699  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    8
CONECT    3    4   16
CONECT    4    5    6    7
CONECT    5   17   18   19
CONECT    6   20   21   22
CONECT    7   23   24   25
CONECT    8    9   26   27
CONECT    9   10   11   12
CONECT   10   28   29   30
CONECT   11   31   32   33
CONECT   12   34   35   36
END

HMDB0094665
     RDKit          3D
2,2,4,6,6-Pentamethyl-3-heptene
 36 35  0  0  0  0  0  0  0  0999 V2000
    0.1458   -0.3381   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.5359   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.3021    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.9362   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.4102    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    1.4443   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9779    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.1187    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.1134   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    1.2085    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -0.8708    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.2134   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.2415   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.6000   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -0.4639    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -0.5711   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3290   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8557   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.7135    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1755    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.5217    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3688   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.2750   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.8455   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.1518    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.9962    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0832   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.6701   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.1440   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.9906    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.4906    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2312    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8977    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.8380    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.4033    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3E)-2,2,4,6,6-Pentamethyl-3-heptene	HMDB
trans-2,2,4,6,6-Pentamethyl-3-heptene	HMDB
2,2,4,6,6-Pentamethyl-3-heptene	HMDB

Chemical Formula

C₁₂H₂₄

Average Molecular Weight

168.324

Monoisotopic Molecular Weight

168.187800773

IUPAC Name

(3E)-2,2,4,6,6-pentamethylhept-3-ene

Traditional Name

(3E)-2,2,4,6,6-pentamethylhept-3-ene

CAS Registry Number

27656-49-1

SMILES

C\C(CC(C)(C)C)=C/C(C)(C)C

InChI Identifier

InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+

InChI Key

NBUMCEJRJRRLCA-CSKARUKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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
logP	5.93	ALOGPS
logP	4.63	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.46 m³·mol⁻¹	ChemAxon
Polarizability	22.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	141.688	31661259
DarkChem	[M-H]-	139.488	31661259
DeepCCS	[M+H]+	156.093	30932474
DeepCCS	[M-H]-	153.735	30932474
DeepCCS	[M-2H]-	188.519	30932474
DeepCCS	[M+Na]+	163.808	30932474
AllCCS	[M+H]+	135.8	32859911
AllCCS	[M+H-H2O]+	132.0	32859911
AllCCS	[M+NH4]+	139.3	32859911
AllCCS	[M+Na]+	140.3	32859911
AllCCS	[M-H]-	139.9	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	143.5	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.	5.89 minutes	32390414
Predicted by Siyang on May 30, 2022	22.0755 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2830.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	808.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	506.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	834.5 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	943.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1636.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	684.4 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	1613.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	654.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	584.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	700.8 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	12.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2,4,6,6-Pentamethyl-3-heptene	C\C(CC(C)(C)C)=C/C(C)(C)C	969.1	Standard polar	33892256
2,2,4,6,6-Pentamethyl-3-heptene	C\C(CC(C)(C)C)=C/C(C)(C)C	996.0	Standard non polar	33892256
2,2,4,6,6-Pentamethyl-3-heptene	C\C(CC(C)(C)C)=C/C(C)(C)C	991.8	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 - 2,2,4,6,6-Pentamethyl-3-heptene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-c935b512e92760391ad1	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 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 - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Negative-QTOF	splash10-014i-0900000000-d1f811bcd72d35c5de65	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Negative-QTOF	splash10-014i-0900000000-fd91a282009960941b98	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Negative-QTOF	splash10-0gb9-1900000000-fa4154d87d5935437083	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Positive-QTOF	splash10-014i-1900000000-3909ecae82dc7f1c5a26	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Positive-QTOF	splash10-014i-4900000000-c130aac1f9b873ad6512	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Positive-QTOF	splash10-059t-9000000000-4faee58430f7e7d5aaff	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Negative-QTOF	splash10-014i-2900000000-fc063ae956db8e3be65c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Positive-QTOF	splash10-0aba-9000000000-16b939b665051c8b7b64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Positive-QTOF	splash10-0a4i-9000000000-cf81507bfcbc6dac24a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Positive-QTOF	splash10-0a4l-9000000000-28bef8c082e85066da88	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4517186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365103

PDB ID

Not Available

ChEBI ID

Not Available

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 2,2,4,6,6-Pentamethyl-3-heptene (HMDB0094665)

MOL for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

3D MOL for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

3D SDF for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

3D-SDF for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

PDB for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

3D PDB for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

SMILES for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

INCHI for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

Structure for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

3D Structure for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra