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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:10:51 UTC

Update Date

2023-02-21 17:28:45 UTC

HMDB ID

HMDB0041490

Secondary Accession Numbers

HMDB41490

Metabolite Identification

Common Name

Dihydrogeranylacetone

Description

Dihydrogeranylacetone 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 Dihydrogeranylacetone.

Structure

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

HMDB0041490
     RDKit          3D
Dihydrogeranylacetone
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.9788   -0.5202   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.2737    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.4671    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.2139   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.3512    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.8505    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.0775    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.0245   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.6597    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0553   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.5561   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.1529    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.5810    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.4285    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378    0.1757   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.3661   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -1.5677   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.6169   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.1754   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.6036    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0760    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.8666    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.9316    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.9998    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.9750   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    0.7463   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.3775   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.7087   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    0.7546    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -0.1080   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.0894   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    1.5775   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -2.1529   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -1.9914    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.6975    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666    0.0548   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    1.5137    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.0982    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HMDB0041490
     RDKit          3D
Dihydrogeranylacetone
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.9788   -0.5202   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.2737    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.4671    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.2139   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.3512    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.8505    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.0775    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.0245   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.6597    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0553   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.5561   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.1529    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.5810    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.4285    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378    0.1757   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.3661   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -1.5677   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.6169   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.1754   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.6036    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0760    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.8666    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.9316    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.9998    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.9750   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    0.7463   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.3775   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.7087   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    0.7546    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -0.1080   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.0894   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    1.5775   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -2.1529   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -1.9914    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.6975    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666    0.0548   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    1.5137    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.0982    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  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       4.263   7.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    6   13                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    8    9                                                  
CONECT   13    4   10   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0041490
HETATM    1  C1  UNL     1       5.979  -0.520  -0.896  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.914  -0.274   0.103  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.158  -0.467   1.274  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.540   0.214  -0.336  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.740   0.351   0.903  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.359   0.850   0.831  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.370   0.078   0.001  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.727   0.025  -1.465  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.015   0.660   0.143  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.081  -0.055  -0.615  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.420   0.556  -0.427  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.398  -0.153   0.087  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.228  -1.581   0.504  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.776   0.428   0.296  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.838   0.176  -1.759  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.987  -0.366  -0.439  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.913  -1.568  -1.288  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.219  -0.617  -1.011  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.680   1.175  -0.825  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.817  -0.604   1.526  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.330   1.076   1.561  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.901   0.867   1.872  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.294   1.932   0.526  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.342  -1.000   0.362  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.045  -0.975  -1.814  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.530   0.746  -1.739  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.132   0.378  -2.123  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.946   1.709  -0.235  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.319   0.755   1.208  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.941  -0.108  -1.712  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.131  -1.089  -0.171  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.583   1.577  -0.713  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.899  -2.153  -0.386  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.152  -1.991   0.939  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.438  -1.698   1.272  1.00  0.00           H  
HETATM   36  H22 UNL     1      -6.467   0.055  -0.490  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.674   1.514   0.256  1.00  0.00           H  
HETATM   38  H24 UNL     1      -6.083   0.098   1.317  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   13   33   34   35
CONECT   14   36   37   38
END

HMDB0041490
     RDKit          3D
Dihydrogeranylacetone
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.9788   -0.5202   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.2737    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.4671    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.2139   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.3512    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.8505    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.0775    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.0245   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.6597    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0553   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.5561   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.1529    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.5810    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.4285    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378    0.1757   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.3661   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -1.5677   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.6169   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.1754   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.6036    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0760    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.8666    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.9316    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.9998    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.9750   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    0.7463   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.3775   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.7087   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    0.7546    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -0.1080   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.0894   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    1.5775   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -2.1529   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -1.9914    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.6975    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666    0.0548   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    1.5137    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.0982    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5,6-Tetrahydropseudoionone	HMDB
6,10-Dimethyl-9-undecen-2-one	HMDB
6,10-Dimethyl-undecen-2-one	HMDB
6,10-Dimethylundec-9-en-2-one	HMDB
6,10-Dimethylundecen-2-one	HMDB
Citronellylacetone	HMDB
FEMA 3059	HMDB
tetrahydro-pseudo-Ionone	HMDB
Tetrahydropseudoionone	HMDB

Chemical Formula

C₁₃H₂₄O

Average Molecular Weight

196.3291

Monoisotopic Molecular Weight

196.18271539

IUPAC Name

6,10-dimethylundec-9-en-2-one

Traditional Name

6,10-dimethylundec-9-en-2-one

CAS Registry Number

4433-36-7

SMILES

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

InChI Identifier

InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3

InChI Key

LGVYUZVANMHKHV-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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041490)

Source

Endogenous

Endogenous (HMDB: HMDB0041490)

Animal

Animal (HMDB: HMDB0041490)

Exogenous

Food

Food (HMDB: HMDB0041490)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041490)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041490)

Cellular process

Cell signaling (HMDB: HMDB0041490)

Biochemical process

Lipid transport (HMDB: HMDB0041490)

Role

Biological role

Energy storage (HMDB: HMDB0041490)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041490)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	234.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	7.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.397 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.09	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	25.45 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]+	150.183	31661259
DarkChem	[M-H]-	147.674	31661259
DeepCCS	[M+H]+	149.332	30932474
DeepCCS	[M-H]-	146.899	30932474
DeepCCS	[M-2H]-	182.396	30932474
DeepCCS	[M+Na]+	157.542	30932474
AllCCS	[M+H]+	152.4	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.8	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	155.4	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrogeranylacetone	CC(CCCC(C)=O)CCC=C(C)C	1801.4	Standard polar	33892256
Dihydrogeranylacetone	CC(CCCC(C)=O)CCC=C(C)C	1412.1	Standard non polar	33892256
Dihydrogeranylacetone	CC(CCCC(C)=O)CCC=C(C)C	1411.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrogeranylacetone,1TMS,isomer #1	CC(C)=CCCC(C)CCC=C(C)O[Si](C)(C)C	1594.6	Semi standard non polar	33892256
Dihydrogeranylacetone,1TMS,isomer #1	CC(C)=CCCC(C)CCC=C(C)O[Si](C)(C)C	1573.1	Standard non polar	33892256
Dihydrogeranylacetone,1TMS,isomer #2	C=C(CCCC(C)CCC=C(C)C)O[Si](C)(C)C	1566.5	Semi standard non polar	33892256
Dihydrogeranylacetone,1TMS,isomer #2	C=C(CCCC(C)CCC=C(C)C)O[Si](C)(C)C	1569.5	Standard non polar	33892256
Dihydrogeranylacetone,1TBDMS,isomer #1	CC(C)=CCCC(C)CCC=C(C)O[Si](C)(C)C(C)(C)C	1832.5	Semi standard non polar	33892256
Dihydrogeranylacetone,1TBDMS,isomer #1	CC(C)=CCCC(C)CCC=C(C)O[Si](C)(C)C(C)(C)C	1771.2	Standard non polar	33892256
Dihydrogeranylacetone,1TBDMS,isomer #2	C=C(CCCC(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	1804.7	Semi standard non polar	33892256
Dihydrogeranylacetone,1TBDMS,isomer #2	C=C(CCCC(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	1756.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrogeranylacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-42413f0d3a04d743572c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrogeranylacetone 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 - Dihydrogeranylacetone 10V, Positive-QTOF	splash10-002b-0900000000-9c4e8041f38405f120bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 20V, Positive-QTOF	splash10-00os-5900000000-382f120a95665cff426c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 40V, Positive-QTOF	splash10-0ldi-9100000000-be9c18dc85c1efb85053	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 10V, Negative-QTOF	splash10-0002-0900000000-04fcd2f7c28def68782d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 20V, Negative-QTOF	splash10-0002-2900000000-3a2cb500835353ef3dea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 40V, Negative-QTOF	splash10-0a4i-9600000000-672d97deed647125b2d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 10V, Negative-QTOF	splash10-0002-0900000000-8b84f4ec9505b7f29727	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 20V, Negative-QTOF	splash10-0a4i-9700000000-53072aed977103935437	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 40V, Negative-QTOF	splash10-0a4i-9600000000-60d9cdb34b686ef802c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 10V, Positive-QTOF	splash10-05qa-9800000000-cdf6cedfc5d3fcbef834	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 20V, Positive-QTOF	splash10-05o0-9100000000-2a1842a47750f3be0750	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogeranylacetone 40V, Positive-QTOF	splash10-05nf-9000000000-25cff6eafa6504923f1c	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+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

FDB021460

KNApSAcK ID

Not Available

Chemspider ID

92676

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102604

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1385091

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 Dihydrogeranylacetone (HMDB0041490)

MOL for HMDB0041490 (Dihydrogeranylacetone)

3D MOL for HMDB0041490 (Dihydrogeranylacetone)

3D SDF for HMDB0041490 (Dihydrogeranylacetone)

3D-SDF for HMDB0041490 (Dihydrogeranylacetone)

PDB for HMDB0041490 (Dihydrogeranylacetone)

3D PDB for HMDB0041490 (Dihydrogeranylacetone)

SMILES for HMDB0041490 (Dihydrogeranylacetone)

INCHI for HMDB0041490 (Dihydrogeranylacetone)

Structure for HMDB0041490 (Dihydrogeranylacetone)

3D Structure for HMDB0041490 (Dihydrogeranylacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra