Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

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

HMDB0032543

Secondary Accession Numbers

HMDB32543

Metabolite Identification

Common Name

(+/-)-2,4,8-Trimethyl-7-nonen-2-ol

Description

(+/-)-2,4,8-Trimethyl-7-nonen-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 (+/-)-2,4,8-Trimethyl-7-nonen-2-ol.

Structure

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

HMDB0032543
     RDKit          3D
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.1533    0.0406    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.1855    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -0.0861   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.5471   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.8207   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.1374   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.0217   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.0335   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.2641    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.1271    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.2304    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.4206    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -1.0697   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.7845    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.9644    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -0.1957    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.6889    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -0.0733   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -1.1086    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.6653   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.7526    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.8669   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.1677   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.0259   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    1.0007   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -0.6356   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.3199   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.9310   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.3161    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.3831    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.4030   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.3130    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0129    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.1460    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -1.5121    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    0.1654    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.7073   -0.1388 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  1  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 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
 13 37  1  0
M  END

HMDB0032543
     RDKit          3D
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.1533    0.0406    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.1855    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -0.0861   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.5471   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.8207   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.1374   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.0217   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.0335   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.2641    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.1271    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.2304    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.4206    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -1.0697   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.7845    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.9644    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -0.1957    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.6889    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -0.0733   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -1.1086    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.6653   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.7526    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.8669   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.1677   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.0259   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    1.0007   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -0.6356   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.3199   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.9310   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.3161    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.3831    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.4030   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.3130    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0129    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.1460    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -1.5121    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    0.1654    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.7073   -0.1388 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  1  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 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
 13 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.264   3.231   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    HMDB0032543
HETATM    1  C1  UNL     1       3.153   0.041   1.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.609   0.186   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.038  -0.086  -0.211  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.790   0.547  -0.836  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.351   0.821  -0.502  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.545  -0.137  -1.309  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.936   0.022  -1.090  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.587  -1.034  -2.001  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.302  -0.264   0.338  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.774  -0.127   0.619  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.323   1.230   0.351  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.970  -0.421   2.103  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.524  -1.070  -0.081  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.383  -0.784   1.528  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.680   0.964   1.914  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.987  -0.196   2.202  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.638   0.689   0.317  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.213  -0.073  -1.299  1.00  0.00           H  
HETATM   19  H6  UNL     1       5.253  -1.109   0.213  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.077   0.665  -1.863  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.162   0.753   0.568  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.161   1.867  -0.815  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.850  -1.168  -1.038  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.742  -0.026  -2.416  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.249   1.001  -1.450  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.517  -0.636  -2.457  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.923  -1.320  -2.827  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.804  -1.931  -1.409  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.027  -1.316   0.559  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.736   0.383   1.032  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.593   1.403  -0.705  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.295   1.313   0.920  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.660   2.013   0.769  1.00  0.00           H  
HETATM   34  H21 UNL     1      -2.034  -0.146   2.644  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.097  -1.512   2.251  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.836   0.165   2.487  1.00  0.00           H  
HETATM   37  H24 UNL     1      -4.449  -0.707  -0.139  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   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   12   13
CONECT   11   31   32   33
CONECT   12   34   35   36
CONECT   13   37
END

HMDB0032543
     RDKit          3D
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol
 37 36  0  0  0  0  0  0  0  0999 V2000
    3.1533    0.0406    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.1855    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -0.0861   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.5471   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.8207   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.1374   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.0217   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.0335   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.2641    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.1271    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.2304    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.4206    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -1.0697   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.7845    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.9644    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -0.1957    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.6889    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -0.0733   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -1.1086    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.6653   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.7526    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.8669   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.1677   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.0259   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    1.0007   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -0.6356   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.3199   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.9310   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.3161    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.3831    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.4030   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.3130    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0129    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.1460    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -1.5121    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    0.1654    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.7073   -0.1388 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  1  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 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
 13 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,10-Trimethylundec-2-en-6-ol	HMDB

Chemical Formula

C₁₂H₂₄O

Average Molecular Weight

184.3184

Monoisotopic Molecular Weight

184.18271539

IUPAC Name

2,4,8-trimethylnon-7-en-2-ol

Traditional Name

2,4,8-trimethylnon-7-en-2-ol

CAS Registry Number

437770-28-0

SMILES

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

InChI Identifier

InChI=1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3

InChI Key

QRDZETOZNQTTCN-UHFFFAOYSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032543)

Source

Endogenous

Endogenous (HMDB: HMDB0032543)

Animal

Animal (HMDB: HMDB0032543)

Exogenous

Food

Food (HMDB: HMDB0032543)

Exogenous (HMDB: HMDB0032543)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032543)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032543)

Lipid metabolism pathway (HMDB: HMDB0032543)

Cellular process

Cell signaling (HMDB: HMDB0032543)

Biochemical process

Lipid transport (HMDB: HMDB0032543)

Role

Biological role

Energy source (HMDB: HMDB0032543)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032543)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	242.00 to 243.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	28.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.079 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	4.4	ALOGPS
logP	3.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	-1.2	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	5	ChemAxon
Refractivity	59.54 m³·mol⁻¹	ChemAxon
Polarizability	23.69 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]+	144.926	31661259
DarkChem	[M-H]-	142.638	31661259
DeepCCS	[M+H]+	150.243	30932474
DeepCCS	[M-H]-	147.436	30932474
DeepCCS	[M-2H]-	183.618	30932474
DeepCCS	[M+Na]+	159.156	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.9	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol	CC(CCC=C(C)C)CC(C)(C)O	1688.0	Standard polar	33892256
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol	CC(CCC=C(C)C)CC(C)(C)O	1245.0	Standard non polar	33892256
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol	CC(CCC=C(C)C)CC(C)(C)O	1284.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol,1TMS,isomer #1	CC(C)=CCCC(C)CC(C)(C)O[Si](C)(C)C	1383.4	Semi standard non polar	33892256
(+/-)-2,4,8-Trimethyl-7-nonen-2-ol,1TBDMS,isomer #1	CC(C)=CCCC(C)CC(C)(C)O[Si](C)(C)C(C)(C)C	1614.3	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 - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500000000-dd3f4513ca81b32061c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-8920000000-67aca42530556020f410	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-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 - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 10V, Positive-QTOF	splash10-014i-0900000000-bc6d012fe7fad16c7231	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 20V, Positive-QTOF	splash10-014i-3900000000-cd1c2a2c7e1e5d944a19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 40V, Positive-QTOF	splash10-0n29-9400000000-216d68872aff52ecd872	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 10V, Negative-QTOF	splash10-001i-0900000000-59a56fb773d87940397a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 20V, Negative-QTOF	splash10-00o0-0900000000-5432ec54221265e26d35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 40V, Negative-QTOF	splash10-066s-5900000000-7ff584ad8211552d4f59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 10V, Positive-QTOF	splash10-08or-9700000000-dffbddb2a5600661c9f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 20V, Positive-QTOF	splash10-00lr-9100000000-6184b2a33556c8396eb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 40V, Positive-QTOF	splash10-052f-9000000000-97ee965f0a12563f83b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 10V, Negative-QTOF	splash10-001i-0900000000-ca9602a541fe011da51a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 20V, Negative-QTOF	splash10-001i-0900000000-1cc94da4d4cb95e4c21a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2,4,8-Trimethyl-7-nonen-2-ol 40V, Negative-QTOF	splash10-053r-5900000000-06ac63d4a4ec6d5e5642	2021-09-24	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+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

FDB010419

KNApSAcK ID

Not Available

Chemspider ID

10725083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14614417

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590431

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 (+/-)-2,4,8-Trimethyl-7-nonen-2-ol (HMDB0032543)

MOL for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

3D MOL for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

3D SDF for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

3D-SDF for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

PDB for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

3D PDB for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

SMILES for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

INCHI for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

Structure for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

3D Structure for HMDB0032543 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra