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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:54 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032279

Secondary Accession Numbers

HMDB32279

Metabolite Identification

Common Name

2-Ethyl-1,3,3-trimethyl-2-norbornanol

Description

2-Ethyl-1,3,3-trimethyl-2-norbornanol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 2-Ethyl-1,3,3-trimethyl-2-norbornanol.

Structure

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

HMDB0032279
     RDKit          3D
2-Ethyl-1,3,3-trimethyl-2-norbornanol
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9262   -0.3829    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.9439    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.1701   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.0807   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.1766    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.0608    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.8652   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.1447   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0974    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    0.9470    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.9412   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -2.0005    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.6227   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3020    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.0295   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.2334    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1940    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.9450   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.9267   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.1206    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.0672    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.8893    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.9385   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6218   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.8585   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.7065   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.2564    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.9055    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.4104    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.5079    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.6216    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.7916    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0986   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4632   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.9611   -2.2902 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11  3  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0032279
     RDKit          3D
2-Ethyl-1,3,3-trimethyl-2-norbornanol
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9262   -0.3829    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.9439    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.1701   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.0807   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.1766    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.0608    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.8652   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.1447   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0974    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    0.9470    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.9412   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -2.0005    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.6227   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3020    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.0295   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.2334    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1940    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.9450   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.9267   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.1206    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.0672    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.8893    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.9385   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6218   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.8585   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.7065   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.2564    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.9055    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.4104    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.5079    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.6216    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.7916    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0986   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4632   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.9611   -2.2902 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11  3  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.046   0.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.046  -1.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.713  -2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616   0.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.713   0.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.203  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.713   2.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.951  -2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.616  -3.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.799   1.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.491   3.157   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.046  -0.344   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    9   10                                             
CONECT    5    4    6   11   13                                             
CONECT    6    1    5    7    8                                             
CONECT    7    3    6                                                       
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0032279
HETATM    1  C1  UNL     1       2.926  -0.383   0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.541  -0.944   0.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.498  -0.170  -0.249  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.879  -0.081  -1.608  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.169   1.177   0.224  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.221   2.061   0.719  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.654   1.865  -0.882  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.998   1.145  -0.823  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.817   0.097   0.277  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.963   0.947   1.233  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.813  -0.941  -0.132  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.772  -2.001   0.920  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.163  -1.623  -1.430  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.176   0.302   1.234  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.153   0.029  -0.601  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.668  -1.233   0.519  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.248  -1.194   1.491  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.611  -1.945  -0.072  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.818  -0.927  -2.073  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.823   3.121   0.704  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.074   2.067   0.043  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.472   1.889   1.789  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.754   2.939  -0.685  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.148   1.622  -1.826  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.767   1.858  -0.524  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.276   0.707  -1.782  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.729  -0.256   0.709  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.453   1.906   1.379  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.650   0.410   2.112  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.781  -2.508   0.879  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.691  -1.622   1.952  1.00  0.00           H  
HETATM   32  H19 UNL     1      -0.040  -2.792   0.767  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.154  -2.099  -1.287  1.00  0.00           H  
HETATM   34  H21 UNL     1      -0.439  -2.463  -1.556  1.00  0.00           H  
HETATM   35  H22 UNL     1      -1.216  -0.961  -2.290  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   11
CONECT    4   19
CONECT    5    6    7   10
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28   29
CONECT   11   12   13
CONECT   12   30   31   32
CONECT   13   33   34   35
END

HMDB0032279
     RDKit          3D
2-Ethyl-1,3,3-trimethyl-2-norbornanol
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9262   -0.3829    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.9439    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.1701   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.0807   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.1766    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.0608    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.8652   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.1447   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0974    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    0.9470    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.9412   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -2.0005    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.6227   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3020    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.0295   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.2334    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1940    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.9450   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.9267   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.1206    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.0672    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.8893    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.9385   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6218   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.8585   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.7065   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.2564    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.9055    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.4104    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.5079    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.6216    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.7916    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0986   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4632   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.9611   -2.2902 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11  3  1  0
 10  5  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethyl-1,3,3-trimethyl-bicyclo(2.2.1)heptan-2-ol	HMDB
2-Ethyl-1,3,3-trimethyl-bicyclo(2.2.2)heptan-2-ol	HMDB
2-Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-ol	HMDB
2-Ethylfenchol	HMDB
Ethyl fenchol	HMDB
Ethyl-1,3,3-trimethyl-bicyclo(2.2.1)heptan-2-ol	HMDB
Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-ol	HMDB

Chemical Formula

C₁₂H₂₂O

Average Molecular Weight

182.3025

Monoisotopic Molecular Weight

182.167065326

IUPAC Name

2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

Traditional Name

2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

CAS Registry Number

18368-91-7

SMILES

CCC1(O)C(C)(C)C2CCC1(C)C2

InChI Identifier

InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

InChI Key

KIPCKEJKGCXRGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Fenchane monoterpenoid
Bicyclic monoterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032279)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032279)

Source

Endogenous

Endogenous (HMDB: HMDB0032279)

Animal

Animal (HMDB: HMDB0032279)

Exogenous

Food

Food (HMDB: HMDB0032279)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032279)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032279)

Cellular process

Cell signaling (HMDB: HMDB0032279)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032279)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032279)

Nutrient

Nutrient (HMDB: HMDB0032279)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0032279)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.69	ALOGPS
logP	2.95	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	0.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.32 m³·mol⁻¹	ChemAxon
Polarizability	22.1 Å³	ChemAxon
Number of Rings	2	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]+	142.883	31661259
DarkChem	[M-H]-	137.351	31661259
DeepCCS	[M+H]+	151.414	30932474
DeepCCS	[M-H]-	149.056	30932474
DeepCCS	[M-2H]-	183.935	30932474
DeepCCS	[M+Na]+	159.559	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	145.9	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	150.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-1,3,3-trimethyl-2-norbornanol	CCC1(O)C(C)(C)C2CCC1(C)C2	1730.2	Standard polar	33892256
2-Ethyl-1,3,3-trimethyl-2-norbornanol	CCC1(O)C(C)(C)C2CCC1(C)C2	1280.8	Standard non polar	33892256
2-Ethyl-1,3,3-trimethyl-2-norbornanol	CCC1(O)C(C)(C)C2CCC1(C)C2	1272.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-1,3,3-trimethyl-2-norbornanol,1TMS,isomer #1	CCC1(O[Si](C)(C)C)C2(C)CCC(C2)C1(C)C	1360.0	Semi standard non polar	33892256
2-Ethyl-1,3,3-trimethyl-2-norbornanol,1TBDMS,isomer #1	CCC1(O[Si](C)(C)C(C)(C)C)C2(C)CCC(C2)C1(C)C	1600.5	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-Ethyl-1,3,3-trimethyl-2-norbornanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9700000000-08ac3da0a1ee77df161c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9360000000-173ca3d915b999b403ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 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-Ethyl-1,3,3-trimethyl-2-norbornanol 10V, Positive-QTOF	splash10-0159-0900000000-209342f8dad3015e930d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 20V, Positive-QTOF	splash10-00lr-2900000000-1201b146a793aa6c976b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 40V, Positive-QTOF	splash10-008d-9600000000-53e2a24f6bd1716633a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 10V, Negative-QTOF	splash10-001i-0900000000-cbafe39db8522dc50a2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 20V, Negative-QTOF	splash10-001i-0900000000-4601e92cb348ea74076a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 40V, Negative-QTOF	splash10-0gis-1900000000-04d11d516e567e4b07f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 10V, Positive-QTOF	splash10-0159-1900000000-78daa6726bbf55a07610	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 20V, Positive-QTOF	splash10-00li-0900000000-31d193aba2d2bbd68f9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 40V, Positive-QTOF	splash10-000x-9200000000-c49b11c993f2544830d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 10V, Negative-QTOF	splash10-001i-0900000000-2d87f53c30e614a48654	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 20V, Negative-QTOF	splash10-001i-0900000000-8ba66844ce87c1d3388c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-1,3,3-trimethyl-2-norbornanol 40V, Negative-QTOF	splash10-0f89-0900000000-02f69c4394e09f40ee4e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB009411

KNApSAcK ID

Not Available

Chemspider ID

96277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

106997

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Ethyl-1,3,3-trimethyl-2-norbornanol (HMDB0032279)

MOL for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

3D MOL for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

3D SDF for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

3D-SDF for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

PDB for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

3D PDB for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

SMILES for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

INCHI for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

Structure for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

3D Structure for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra