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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:22 UTC

Update Date

2023-02-21 17:22:19 UTC

HMDB ID

HMDB0032542

Secondary Accession Numbers

HMDB32542

Metabolite Identification

Common Name

trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol

Description

trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol.

Structure

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

HMDB0032542
     RDKit          3D
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2519    0.1049   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.4505    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.5261    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.6934    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.6325   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.4040   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3536   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.5279    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.1789   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.1168   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.4593    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.9275    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.3152   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.8370   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.9343   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -0.1865   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.4878    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.0538    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.1079    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.9590    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.6595   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.3769   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.4868   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.4077   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.4170    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.0243    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.2075    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.0872   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7614   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -1.4480    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -2.2915   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7394    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    1.4762    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    0.4840    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.4081   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
M  END

HMDB0032542
     RDKit          3D
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2519    0.1049   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.4505    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.5261    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.6934    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.6325   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.4040   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3536   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.5279    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.1789   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.1168   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.4593    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.9275    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.3152   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.8370   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.9343   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -0.1865   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.4878    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.0538    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.1079    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.9590    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.6595   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.3769   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.4868   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.4077   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.4170    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.0243    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.2075    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.0872   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7614   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -1.4480    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -2.2915   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7394    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    1.4762    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    0.4840    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.4081   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  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      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   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  O   UNK     0       3.644   0.564   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9   11   12                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    8    9                                                  
CONECT   12    4    5    9   13                                             
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0032542
HETATM    1  C1  UNL     1      -4.252   0.105  -0.933  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.423   0.450   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.030   0.526   1.596  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.113   0.693   0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.455   0.632  -1.226  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.414  -0.404  -1.398  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.766  -0.354  -0.518  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.631  -0.528   0.923  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.999  -0.179  -1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.229  -0.117  -0.252  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.664  -1.459   0.284  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.178   0.928   0.846  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.268   0.315  -1.114  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.803  -0.837  -1.363  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.250   0.934  -1.662  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.270  -0.186  -0.612  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.298  -0.488   1.989  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.020   1.054   1.493  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.415   1.108   2.313  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.549   0.959   0.964  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.105   1.659  -1.517  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.278   0.377  -1.967  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.081  -0.487  -2.484  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.922  -1.408  -1.240  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.652   0.417   1.501  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.335  -1.024   1.153  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.396  -1.208   1.366  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.018  -0.087  -2.135  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.686  -1.761  -0.081  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.780  -1.448   1.406  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.998  -2.292  -0.049  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.444   1.739   0.616  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.162   1.476   0.938  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.023   0.484   1.852  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.118   0.408  -0.608  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9    9
CONECT    8   25   26   27
CONECT    9   10   28
CONECT   10   11   12   13
CONECT   11   29   30   31
CONECT   12   32   33   34
CONECT   13   35
END

HMDB0032542
     RDKit          3D
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2519    0.1049   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.4505    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.5261    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.6934    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.6325   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.4040   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3536   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.5279    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.1789   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.1168   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.4593    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.9275    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.3152   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.8370   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.9343   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -0.1865   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.4878    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.0538    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.1079    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.9590    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.6595   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.3769   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.4868   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.4077   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.4170    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.0243    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.2075    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.0872   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7614   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -1.4480    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -2.2915   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7394    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    1.4762    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    0.4840    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.4081   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O

Average Molecular Weight

182.3025

Monoisotopic Molecular Weight

182.167065326

IUPAC Name

(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

Traditional Name

(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

CAS Registry Number

479547-57-4

SMILES

CC(C)=CCC\C(C)=C\C(C)(C)O

InChI Identifier

InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+

InChI Key

BPIALUCKEZWHIF-PKNBQFBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032542)

Source

Endogenous

Endogenous (HMDB: HMDB0032542)

Animal

Animal (HMDB: HMDB0032542)

Exogenous

Food

Food (HMDB: HMDB0032542)

Exogenous (HMDB: HMDB0032542)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032542)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032542)

Lipid metabolism pathway (HMDB: HMDB0032542)

Cellular process

Cell signaling (HMDB: HMDB0032542)

Biochemical process

Lipid transport (HMDB: HMDB0032542)

Role

Biological role

Energy source (HMDB: HMDB0032542)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032542)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	70.00 to 72.00 °C. @ 1.50 mm Hg	The Good Scents Company Information System
Water Solubility	34.06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.976 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	18	ChemAxon
pKa (Strongest Basic)	-1.5	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	4	ChemAxon
Refractivity	60.24 m³·mol⁻¹	ChemAxon
Polarizability	23.18 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]+	147.213	31661259
DarkChem	[M-H]-	143.244	31661259
DeepCCS	[M+H]+	150.645	30932474
DeepCCS	[M-H]-	148.259	30932474
DeepCCS	[M-2H]-	183.549	30932474
DeepCCS	[M+Na]+	158.695	30932474
AllCCS	[M+H]+	144.6	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	149.5	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.	6.52 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2405 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2292.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.1 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	391.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	62.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	955.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	399.3 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	695.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	380.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol	CC(C)=CCC\C(C)=C\C(C)(C)O	1601.9	Standard polar	33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol	CC(C)=CCC\C(C)=C\C(C)(C)O	1250.8	Standard non polar	33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol	CC(C)=CCC\C(C)=C\C(C)(C)O	1290.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol,1TMS,isomer #1	CC(C)=CCC/C(C)=C/C(C)(C)O[Si](C)(C)C	1382.6	Semi standard non polar	33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/C(C)(C)O[Si](C)(C)C(C)(C)C	1617.2	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 - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9500000000-b268b4d3cdefe088c8fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-9520000000-6cd96800f5531667ed20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 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 - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Positive-QTOF	splash10-014i-0900000000-e423542e36b47f340610	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Positive-QTOF	splash10-066r-2900000000-476790a45944ad827c51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Positive-QTOF	splash10-0aor-9500000000-87ada7b02da45a25bcf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Negative-QTOF	splash10-001i-0900000000-adeab00e626c04ad8e90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Negative-QTOF	splash10-01x0-0900000000-bfc3096d199ffa4beb45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Negative-QTOF	splash10-05tb-4900000000-a9a226d471052f3e2627	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Positive-QTOF	splash10-067i-9500000000-2348fb39efeef7a9ba9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Positive-QTOF	splash10-05o0-9100000000-fe6e190de2f0e07a86f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Positive-QTOF	splash10-067l-9000000000-6c423c3d5bf2cb941dcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Negative-QTOF	splash10-001i-0900000000-2d87f53c30e614a48654	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Negative-QTOF	splash10-001i-0900000000-062d6992c604b2ee15a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Negative-QTOF	splash10-0api-9700000000-c7709a5c73504e468c2f	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB010418

KNApSAcK ID

Not Available

Chemspider ID

10725082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21972054

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590441

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol (HMDB0032542)

MOL for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D MOL for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D SDF for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D-SDF for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

PDB for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D PDB for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

SMILES for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

INCHI for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

Structure for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D Structure for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra