MiMeDB: Showing metabocard for 1-Dodecanol (MMDBc0047630)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:34:58 UTC

Update Date

2024-09-27 22:29:13 UTC

Metabolite ID

MMDBc0047630

Metabolite Identification

Common Name

1-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

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

Molecular Formula

C₁₂H₂₆O

Average Mass

186.3342

Monoisotopic Mass

186.198365454

IUPAC Name

dodecan-1-ol

Traditional Name

1-dodecanol

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0265898e793080c75dbb	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f77-8940000000-2abf487d7e89251137ef	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0265898e793080c75dbb	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f77-8940000000-2abf487d7e89251137ef	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06sd-9400000000-0681b7adc8cc9fd058b2	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9410000000-3be1f4eaef8864e62784	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-b353a8cde4c2b9472454	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-d1156f91488d7ad62702	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-faaf592e90d4e5256809	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1df3af150cb911210846	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-672c4115ccf8141edd0e	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9800000000-241b553367aa990c7d8a	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8beace172044857b5184	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ecedb7c9fabda3f671c4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abl-9700000000-6b6d1aed073a3e1bf755	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-9200000000-549932eca7a6f43070b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-db132380640001bc6d9a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-eed549326da02bf14f6e	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193097	Alkyldihydroxyacetonephosphate synthase, peroxisomal	Unknown	O00116	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Archaea/Archaea	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Shoot	Apium graveolens	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Essential oil	Coriandrum sativum	FooDB	31437929
Plant	Root	Daucus carota	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	20809147
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	HMDB	22727327
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	17314143

External Links

HMDB ID

HMDB0011626

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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.

Showing metabocard for 1-Dodecanol (MMDBc0047630)

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