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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-30 09:54:29 UTC

Update Date

2023-02-21 17:17:31 UTC

HMDB ID

HMDB0011626

Secondary Accession Numbers

HMDB11626

Metabolite Identification

Common Name

Dodecanol

Description

Dodecanol, also known by its IUPAC name 1-dodecanol or dodecan-1-ol, and by its trivial name dodecyl alcohol and lauryl alcohol, is a fatty alcohol. Dodecanol is a colourless, water insoluble solid with a melting point of 24 °C and boiling point of 259 °C. It has a floral odor. Dodecanol can be obtained from palm kernel or coconut oil fatty acids and methyl esters by reduction.

Structure

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

HMDB0011626
     RDKit          3D
Dodecanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9389    0.3440   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.0232    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.0650    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8473    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.6256   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5125   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.6417   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.7973   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4252   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.2243   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    0.9275   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.7026    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.4623    1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.4840   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.3341   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.4461   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.1626    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9484    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.1786    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -2.0683    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.6489    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0835    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.3797   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.3681   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.4883   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.4393   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4485    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.5747   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    1.7143   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.9540   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.6370    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -1.2887   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.1724   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.0539   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.8654   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0164   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.5604    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7033    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.2893    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END

HMDB0011626
     RDKit          3D
Dodecanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9389    0.3440   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.0232    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.0650    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8473    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.6256   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5125   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.6417   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.7973   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4252   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.2243   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    0.9275   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.7026    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.4623    1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.4840   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.3341   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.4461   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.1626    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9484    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.1786    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -2.0683    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.6489    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0835    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.3797   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.3681   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.4883   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.4393   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4485    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.5747   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    1.7143   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.9540   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.6370    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -1.2887   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.1724   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.0539   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.8654   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0164   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.5604    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7033    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.2893    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.005   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0011626
HETATM    1  C1  UNL     1      -4.939   0.344  -0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.628   0.023   0.597  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.639  -1.065   0.828  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.264  -0.847   0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.034  -0.626  -1.101  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.514  -0.512  -1.350  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.047   0.642  -0.575  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.534   0.797  -0.860  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.306  -0.425  -0.469  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.769  -0.224  -0.768  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.340   0.928  -0.018  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.173   0.703   1.486  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.839  -0.462   1.824  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.627  -0.484  -1.493  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.554   1.334  -1.166  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.059   0.446  -0.988  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.599  -0.163   1.122  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.236   0.948   1.131  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.565  -1.179   1.960  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.057  -2.068   0.527  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.547  -1.649   0.672  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.874   0.083   0.875  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.428  -1.380  -1.781  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.467   0.368  -1.421  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.052  -1.488  -1.014  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.290  -0.439  -2.425  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.003   0.449   0.539  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.506   1.575  -0.768  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.926   1.714  -0.366  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.695   0.954  -1.963  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.132  -0.637   0.609  1.00  0.00           H  
HETATM   32  H19 UNL     1       1.901  -1.289  -1.082  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.340  -1.172  -0.583  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.913  -0.054  -1.876  1.00  0.00           H  
HETATM   35  H22 UNL     1       3.874   1.865  -0.358  1.00  0.00           H  
HETATM   36  H23 UNL     1       5.448   1.016  -0.240  1.00  0.00           H  
HETATM   37  H24 UNL     1       4.730   1.560   1.962  1.00  0.00           H  
HETATM   38  H25 UNL     1       3.111   0.703   1.769  1.00  0.00           H  
HETATM   39  H26 UNL     1       5.801  -0.289   1.761  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39
END

HMDB0011626
     RDKit          3D
Dodecanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9389    0.3440   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.0232    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.0650    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8473    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.6256   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5125   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.6417   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.7973   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4252   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.2243   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    0.9275   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.7026    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.4623    1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.4840   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.3341   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.4461   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.1626    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9484    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.1786    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -2.0683    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.6489    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0835    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.3797   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.3681   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.4883   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.4393   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4485    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.5747   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    1.7143   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.9540   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.6370    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -1.2887   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.1724   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.0539   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.8654   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0164   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.5604    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7033    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.2893    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Dodecanol	ChEBI
1-Hydroxydodecane	ChEBI
Dodecyl alcohol	ChEBI
Dodecylalcohol	ChEBI
Lauroyl alcohol	ChEBI
Lauryl alcohol	ChEBI
N-Dodecan-1-ol	ChEBI
N-Lauryl alcohol	ChEBI
Undecyl carbinol	ChEBI
1-Dodecanol (acd/name 4.0)	HMDB
1-Dodecyl alcohol	HMDB
Alcohol C-12	HMDB
Alfol 12	HMDB
CO-1214S1-Dodecanol	HMDB
Dodecan-1-ol	HMDB
Dodecanol-1	HMDB
Duodecyl alcohol	HMDB
Dytol J-68	HMDB
Epal 12	HMDB
Exxal 12	HMDB
Fatty alcohol	HMDB
Hydroxydodecane	HMDB
Karukoru 20	HMDB
Lauric alcohol	HMDB
Laurinic alcohol	HMDB
Lauryl 24	HMDB
Lipocol L	HMDB
Lorol	HMDB
Lorol 11	HMDB
Lorol 5	HMDB
Lorol 7	HMDB
Lorol C12	HMDB
Lorol C12-C14	HMDB
Lorol C8-C10 special	HMDB
Lorol special	HMDB
N-Dodecanol	HMDB
N-Dodecyl alcohol	HMDB
Philcohol 1200	HMDB
Pisol	HMDB
Sipol L12	HMDB
Siponol 25	HMDB
Siponol L5	HMDB
Alcohol, lauryl	HMDB
Alcohol, N-dodecyl	HMDB
N Dodecyl alcohol	HMDB
1 Dodecanol	HMDB
Alcohol, dodecyl	HMDB
Dodecanol	MeSH

Chemical Formula

C₁₂H₂₆O

Average Molecular Weight

186.3342

Monoisotopic Molecular Weight

186.198365454

IUPAC Name

dodecan-1-ol

Traditional Name

1-dodecanol

CAS Registry Number

112-53-8

SMILES

CCCCCCCCCCCCO

InChI Identifier

InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

InChI Key

LQZZUXJYWNFBMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:28878 )
fatty alcohol (CHEBI:28878 )
dodecanols (CHEBI:28878 )
Fatty alcohols (C02277 )
Fatty alcohols (LMFA05000001 )
a long-chain alcohol (CPD-7867 )
a primary alcohol (CPD-7867 )
a fatty alcohol (CPD-7867 )

Ontology

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)

Cellular substructure

Extracellular (HMDB: HMDB0011626)
Membrane (HMDB: HMDB0011626)

Source

Exogenous

Exogenous (HMDB: HMDB0011626)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Crustacean

Crustaceans (FooDB: FOOD00862)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Endogenous (HMDB: HMDB0011626)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0011626)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	24 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0	Not Available
LogP	5.13	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	5.36	ALOGPS
logP	4.36	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-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	10	ChemAxon
Refractivity	58.94 m³·mol⁻¹	ChemAxon
Polarizability	25.86 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]+	147.538	31661259
DarkChem	[M-H]-	145.588	31661259
DeepCCS	[M+H]+	150.873	30932474
DeepCCS	[M-H]-	147.263	30932474
DeepCCS	[M-2H]-	184.587	30932474
DeepCCS	[M+Na]+	160.034	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	155.2	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.	8.47 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0669 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2454.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	543.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	303.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	767.7 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	750.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1665.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	472.5 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	1600.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	593.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	455.8 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	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecanol	CCCCCCCCCCCCO	1982.4	Standard polar	33892256
Dodecanol	CCCCCCCCCCCCO	1471.9	Standard non polar	33892256
Dodecanol	CCCCCCCCCCCCO	1475.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dodecanol,1TMS,isomer #1	CCCCCCCCCCCCO[Si](C)(C)C	1573.8	Semi standard non polar	33892256
Dodecanol,1TBDMS,isomer #1	CCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	1788.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	22727327	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06894

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Dodecanol

METLIN ID

Not Available

PubChem Compound

8193

PDB ID

Not Available

ChEBI ID

28878

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)

Download (PDF)

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Alkyldihydroxyacetonephosphate synthase, peroxisomal

General function:: Involved in catalytic activity
Specific function:: 1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion
Gene Name:: AGPS
Uniprot ID:: O00116
Molecular weight:: 72911.2

Enzyme Details

2. Fatty acyl-CoA reductase 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of saturated fatty acyl-CoA with chain length C16 or C18 to fatty alcohols.
Gene Name:: FAR1
Uniprot ID:: Q8WVX9
Molecular weight:: 59356.25

Enzyme Details

3. Fatty acyl-CoA reductase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of fatty acyl-CoA to fatty alcohols. The preferred substrates are C16, C18, C18:1 and C18:2 but low activity can be observed with C10-C14 substrates.
Gene Name:: FAR2
Uniprot ID:: Q96K12
Molecular weight:: 59437.92

Enzyme Details

4. Acyl-CoA wax alcohol acyltransferase 1

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has a preference for arachidyl alcohol as well as decyl alcohol, demonstrating its relatively poor activity using saturated long chain alcohols (C16, C18, and C20).
Gene Name:: AWAT1
Uniprot ID:: Q58HT5
Molecular weight:: 37758.815

Enzyme Details

5. Acyl-CoA wax alcohol acyltransferase 2

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has no activity using decyl alcohol and significantly prefers the C16 and C18 alcohols. May also have 2-acylglycerol O-acyltransferase (MGAT) and acyl-CoA:retinol acyltransferase (ARAT) activities, to catalyze the synthesis of diacylglycerols and retinyl esters; however this activity is unclear in vivo.
Gene Name:: AWAT2
Uniprot ID:: Q6E213
Molecular weight:: 38093.25

Showing metabocard for Dodecanol (HMDB0011626)

MOL for HMDB0011626 (Dodecanol)

3D MOL for HMDB0011626 (Dodecanol)

3D SDF for HMDB0011626 (Dodecanol)

3D-SDF for HMDB0011626 (Dodecanol)

PDB for HMDB0011626 (Dodecanol)

3D PDB for HMDB0011626 (Dodecanol)

SMILES for HMDB0011626 (Dodecanol)

INCHI for HMDB0011626 (Dodecanol)

Structure for HMDB0011626 (Dodecanol)

3D Structure for HMDB0011626 (Dodecanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes