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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:23:24 UTC

Update Date

2023-02-21 17:24:47 UTC

HMDB ID

HMDB0035410

Secondary Accession Numbers

HMDB35410

Metabolite Identification

Common Name

(R)-Dihydrocitronellol acetate

Description

(R)-Dihydrocitronellol acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on (R)-Dihydrocitronellol acetate.

Structure

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

HMDB0035410
     RDKit          3D
(R)-Dihydrocitronellol acetate
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.2990    0.0120    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.0984    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    0.3907   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.1266    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.0261   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.3267   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -0.2513   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.0924   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.6948   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.0992    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -0.4043    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.3809    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.0100   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -0.8273    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    0.9764    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -0.8064    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -0.0629    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.7943   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.9528   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.3279    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.3676    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.9762   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.2511   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.1472   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.9351   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.7680   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.7096   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.1830    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0799    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.2709    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.4122    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.0508   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    0.8896   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.6047    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    1.5262   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -1.4406    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -1.4534    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.0323    1.0687 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  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 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

HMDB0035410
     RDKit          3D
(R)-Dihydrocitronellol acetate
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.2990    0.0120    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.0984    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    0.3907   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.1266    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.0261   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.3267   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -0.2513   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.0924   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.6948   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.0992    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -0.4043    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.3809    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.0100   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -0.8273    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    0.9764    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -0.8064    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -0.0629    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.7943   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.9528   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.3279    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.3676    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.9762   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.2511   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.1472   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.9351   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.7680   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.7096   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.1830    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0799    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.2709    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.4122    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.0508   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    0.8896   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.6047    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    1.5262   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -1.4406    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -1.4534    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.0323    1.0687 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  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 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      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.700  -6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.365  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   11                                                       
CONECT    9    8   14                                                       
CONECT   10    1    2    6                                                  
CONECT   11    3    7    8                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0035410
HETATM    1  C1  UNL     1       6.299   0.012   1.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.282   0.098   0.217  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.637   0.391  -0.963  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.931  -0.127   0.421  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.008  -0.026  -0.667  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.623  -0.327  -0.120  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.568  -0.251  -1.170  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.454   1.092  -1.823  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.739  -0.695  -0.611  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.254   0.099   0.542  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.568  -0.404   1.051  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.674  -0.381   0.047  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.956   1.010  -0.473  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.958  -0.827   0.744  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.868   0.976   1.281  1.00  0.00           H  
HETATM   16  H2  UNL     1       7.018  -0.806   1.107  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.815  -0.063   2.276  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.329  -0.794  -1.397  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.077   0.953  -1.154  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.431   0.328   0.768  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.651  -1.368   0.263  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.847  -0.976  -1.966  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.208   1.251  -2.617  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.537   1.147  -2.323  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.600   1.935  -1.094  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.708  -1.768  -0.267  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.543  -0.710  -1.408  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.416   1.183   0.275  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.477   0.080   1.350  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.863   0.271   1.905  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.491  -1.412   1.517  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.420  -1.051  -0.788  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.659   0.890  -1.337  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.522   1.605   0.294  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.076   1.526  -0.861  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.676  -1.441   1.640  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.559  -1.453   0.056  1.00  0.00           H  
HETATM   38  H24 UNL     1      -5.549   0.032   1.069  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   36   37   38
END

HMDB0035410
     RDKit          3D
(R)-Dihydrocitronellol acetate
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.2990    0.0120    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.0984    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    0.3907   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.1266    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.0261   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.3267   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -0.2513   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.0924   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.6948   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.0992    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -0.4043    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.3809    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.0100   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -0.8273    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    0.9764    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -0.8064    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -0.0629    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.7943   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.9528   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.3279    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.3676    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.9762   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.2511   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.1472   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.9351   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.7680   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.7096   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.1830    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0799    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.2709    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.4122    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.0508   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    0.8896   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.6047    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    1.5262   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -1.4406    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -1.4534    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.0323    1.0687 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  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 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
(R)-Dihydrocitronellol acetic acid	Generator
3,7-Dimethyloctyl acetic acid	Generator

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

3,7-dimethyloctyl acetate

Traditional Name

3,7-dimethyloctyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCOC(C)=O

InChI Identifier

InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3

InChI Key

XFPXWDJICXBWRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	4.6	ALOGPS
logP	3.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.79 m³·mol⁻¹	ChemAxon
Polarizability	25.23 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]+	148.485	31661259
DarkChem	[M-H]-	146.465	31661259
DeepCCS	[M+H]+	154.523	30932474
DeepCCS	[M-H]-	150.658	30932474
DeepCCS	[M-2H]-	188.152	30932474
DeepCCS	[M+Na]+	163.721	30932474
AllCCS	[M+H]+	152.4	32859911
AllCCS	[M+H-H2O]+	148.8	32859911
AllCCS	[M+NH4]+	155.7	32859911
AllCCS	[M+Na]+	156.7	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	157.5	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. Predicted by Afia on May 17, 2022.	8.14 minutes	32390414
Predicted by Siyang on May 30, 2022	19.7821 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2687.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	665.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	246.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	403.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	915.1 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	881.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	151.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1684.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	596.3 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	1843.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	555.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	557.0 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Dihydrocitronellol acetate	CC(C)CCCC(C)CCOC(C)=O	1571.0	Standard polar	33892256
(R)-Dihydrocitronellol acetate	CC(C)CCCC(C)CCOC(C)=O	1317.7	Standard non polar	33892256
(R)-Dihydrocitronellol acetate	CC(C)CCCC(C)CCOC(C)=O	1328.5	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 - (R)-Dihydrocitronellol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-c54f6f68437765ed645b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Dihydrocitronellol acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Dihydrocitronellol acetate 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 - (R)-Dihydrocitronellol acetate 10V, Positive-QTOF	splash10-0udi-2790000000-805593fa2236e24a1c37	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Positive-QTOF	splash10-0006-7910000000-a4e66a7da9398fd377d4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Positive-QTOF	splash10-0a4l-9100000000-751409d8a87aab8cea15	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 10V, Negative-QTOF	splash10-0002-3900000000-7753af54ca02ae13ef34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-118b4c1d37730102856e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Negative-QTOF	splash10-0a4l-9200000000-0c977375df5c2a397a36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 10V, Negative-QTOF	splash10-052b-4900000000-b12e2618273bbf11ab17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-f29b95da0ef8fb98c5d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Negative-QTOF	splash10-0a4i-9200000000-ca4c00b04ea0f0906d1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 10V, Positive-QTOF	splash10-000i-9310000000-ebaf81f39812262d8ab8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 20V, Positive-QTOF	splash10-0a4r-9000000000-00ac7281dba02263ca66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol acetate 40V, Positive-QTOF	splash10-0a4l-9000000000-bbf3a19b819bde382530	2021-09-22	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

FDB014086

KNApSAcK ID

Not Available

Chemspider ID

28090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

30249

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 (R)-Dihydrocitronellol acetate (HMDB0035410)

MOL for HMDB0035410 ((R)-Dihydrocitronellol acetate)

3D MOL for HMDB0035410 ((R)-Dihydrocitronellol acetate)

3D SDF for HMDB0035410 ((R)-Dihydrocitronellol acetate)

3D-SDF for HMDB0035410 ((R)-Dihydrocitronellol acetate)

PDB for HMDB0035410 ((R)-Dihydrocitronellol acetate)

3D PDB for HMDB0035410 ((R)-Dihydrocitronellol acetate)

SMILES for HMDB0035410 ((R)-Dihydrocitronellol acetate)

INCHI for HMDB0035410 ((R)-Dihydrocitronellol acetate)

Structure for HMDB0035410 ((R)-Dihydrocitronellol acetate)

3D Structure for HMDB0035410 ((R)-Dihydrocitronellol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra