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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-11-30 15:52:50 UTC

Update Date

2023-02-21 17:17:59 UTC

HMDB ID

HMDB0013316

Secondary Accession Numbers

HMDB13316

Metabolite Identification

Common Name

Tridecanol

Description

Tridecanol, also known as tridecyl alcohol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, tridecanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Tridecanol.

Structure

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

HMDB0013316
     RDKit          3D
Tridecanol
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.3905    1.3251    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.3318   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.4162   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.6140   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.6587   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.9905    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -1.0427    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.2628    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.2001    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.8234   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.7969    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.5269   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3983    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    1.6213    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    1.8184   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.0908    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    0.7403    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.6996   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.6038   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.4440   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2962    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.2846   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.6035   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.3433   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.4494   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.9475    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.2126    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   -1.3342    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.8288    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.1089    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.4584   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.2442    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.0680    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8081    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.6553   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -0.9723    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.6439   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.8549   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.2727    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -0.3526   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.0836    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.3449   -0.0750 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
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
M  END

HMDB0013316
     RDKit          3D
Tridecanol
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.3905    1.3251    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.3318   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.4162   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.6140   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.6587   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.9905    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -1.0427    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.2628    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.2001    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.8234   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.7969    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.5269   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3983    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    1.6213    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    1.8184   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.0908    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    0.7403    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.6996   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.6038   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.4440   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2962    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.2846   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.6035   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.3433   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.4494   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.9475    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.2126    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   -1.3342    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.8288    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.1089    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.4584   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.2442    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.0680    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8081    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.6553   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -0.9723    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.6439   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.8549   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.2727    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -0.3526   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.0836    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.3449   -0.0750 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
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  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  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.338   0.770   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   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0013316
HETATM    1  C1  UNL     1       6.391   1.325   0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.586   0.332  -0.673  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.094   0.416  -0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.395  -0.614  -1.179  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.922  -0.659  -0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.585  -0.991   0.459  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.100  -1.043   0.713  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.581   0.263   0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.070   0.200   0.681  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.777  -0.823  -0.146  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.243  -0.797   0.194  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.891   0.527  -0.065  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.360   0.398   0.322  1.00  0.00           C  
HETATM   14  O1  UNL     1      -6.979   1.621   0.087  1.00  0.00           O  
HETATM   15  H1  UNL     1       7.157   1.818  -0.502  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.754   2.091   0.593  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.954   0.740   0.892  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.886  -0.700  -0.484  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.714   0.604  -1.742  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.789   1.444  -0.607  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.929   0.296   0.749  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.555  -0.285  -2.247  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.889  -1.604  -1.108  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.510   0.343  -1.194  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.506  -1.449  -1.619  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.063  -1.948   0.749  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.995  -0.213   1.151  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.136  -1.334   1.755  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.317  -1.829   0.055  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.181   1.109   0.977  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.476   0.458  -0.685  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.446   1.244   0.470  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.253  -0.068   1.758  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.351  -1.808   0.087  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.624  -0.655  -1.234  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.306  -0.972   1.307  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.790  -1.644  -0.271  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.859   0.855  -1.104  1.00  0.00           H  
HETATM   39  H25 UNL     1      -4.472   1.273   0.658  1.00  0.00           H  
HETATM   40  H26 UNL     1      -6.875  -0.353  -0.305  1.00  0.00           H  
HETATM   41  H27 UNL     1      -6.465   0.084   1.386  1.00  0.00           H  
HETATM   42  H28 UNL     1      -6.320   2.345  -0.075  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42
END

HMDB0013316
     RDKit          3D
Tridecanol
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.3905    1.3251    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.3318   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.4162   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.6140   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.6587   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.9905    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -1.0427    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.2628    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.2001    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.8234   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.7969    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.5269   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.3983    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    1.6213    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    1.8184   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.0908    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    0.7403    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.6996   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.6038   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.4440   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2962    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.2846   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.6035   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.3433   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.4494   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.9475    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.2126    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   -1.3342    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.8288    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.1089    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.4584   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.2442    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.0680    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8081    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.6553   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -0.9723    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.6439   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.8549   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.2727    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -0.3526   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.0836    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.3449   -0.0750 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
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tridecyl alcohol	Kegg
1-Tridecanol, trialuminum salt	MeSH
1-Tridecyl alcohol	MeSH
N-Tridecanol	MeSH
1-Tridecanol	HMDB
Fatty alcohol c-13	HMDB

Chemical Formula

C₁₃H₂₈O

Average Molecular Weight

200.3608

Monoisotopic Molecular Weight

200.214015518

IUPAC Name

tridecan-1-ol

Traditional Name

tridecanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

InChI Key

XFRVVPUIAFSTFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty alcohol (CHEBI:34123 )
Fatty alcohols (LMFA05000171 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Urine (HMDB: HMDB0013316)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013316)

Source

Endogenous

Endogenous (HMDB: HMDB0013316)

Animal

Animal (HMDB: HMDB0013316)

Exogenous

Food

Food (HMDB: HMDB0013316)

Exogenous (HMDB: HMDB0013316)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0013316)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0013316)

Lipid metabolism pathway (HMDB: HMDB0013316)

Cellular process

Cell signaling (HMDB: HMDB0013316)

Biochemical process

Lipid transport (HMDB: HMDB0013316)

Role

Biological role

Energy source (HMDB: HMDB0013316)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013316)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	32.00 to 33.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	155.00 to 156.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.53 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.424 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.71	ALOGPS
logP	4.81	ChemAxon
logS	-5.3	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	11	ChemAxon
Refractivity	63.54 m³·mol⁻¹	ChemAxon
Polarizability	27.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.85	31661259
DarkChem	[M-H]-	150.51	31661259
DeepCCS	[M+H]+	154.32	30932474
DeepCCS	[M-H]-	150.519	30932474
DeepCCS	[M-2H]-	187.959	30932474
DeepCCS	[M+Na]+	163.622	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	150.8	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.7	32859911
AllCCS	[M-H]-	156.4	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	159.4	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.	8.96 minutes	32390414
Predicted by Siyang on May 30, 2022	19.217 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.45 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	31.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2574.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	572.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	317.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	816.7 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	795.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1776.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	495.7 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	1672.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	653.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	427.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	624.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	480.1 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tridecanol	CCCCCCCCCCCCCO	2103.6	Standard polar	33892256
Tridecanol	CCCCCCCCCCCCCO	1572.5	Standard non polar	33892256
Tridecanol	CCCCCCCCCCCCCO	1577.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tridecanol,1TMS,isomer #1	CCCCCCCCCCCCCO[Si](C)(C)C	1669.9	Semi standard non polar	33892256
Tridecanol,1TBDMS,isomer #1	CCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	1886.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tridecanol GC-MS (1 TMS)	splash10-0a4i-7590000000-d6b48e735e12dba97819	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-31719e7c569e2c37eeac	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanol EI-B (Non-derivatized)	splash10-0a4l-9100000000-0a23212ce806e69dabc9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanol EI-B (Non-derivatized)	splash10-05o0-9100000000-89139b9e728accd0f92f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanol GC-MS (Non-derivatized)	splash10-0a4i-7590000000-d6b48e735e12dba97819	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0awm-9500000000-c4675f70003cb6892870	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecanol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9520000000-a70bd18d879f23f2bfb6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecanol 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 - Tridecanol 10V, Positive-QTOF	splash10-0f89-1960000000-3fae31a7ffdf7ba9807e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 20V, Positive-QTOF	splash10-001i-4920000000-b3d2bc2fc20ffbdbaec1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 40V, Positive-QTOF	splash10-052f-9200000000-5049f79ff16abecb1185	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 10V, Negative-QTOF	splash10-0002-0900000000-1dd610bf7d2997d80be7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 20V, Negative-QTOF	splash10-0002-0900000000-9ab9878f114483ad1ea4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 40V, Negative-QTOF	splash10-017m-8900000000-b9404bb23bce48ae7c4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 10V, Positive-QTOF	splash10-0zmr-9220000000-13e0d3430eb3506c7666	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 20V, Positive-QTOF	splash10-0ab9-9000000000-e362629ab85fcd6caa04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 40V, Positive-QTOF	splash10-052f-9000000000-3f51b4bb33d15c3acf4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 10V, Negative-QTOF	splash10-0002-0900000000-41255a397f150256692a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 20V, Negative-QTOF	splash10-0002-0900000000-2d391bb6941b648b884b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanol 40V, Negative-QTOF	splash10-052b-9800000000-26f4caf401f3a9ac569b	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Normal	21970810	details
Feces	Detected and Quantified	0-8834.0633 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Feces	Detected and Quantified	0-256720.210 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details

Associated Disorders and Diseases

Disease References

Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Tridecanol

METLIN ID

Not Available

PubChem Compound

8207

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1156881

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

Showing metabocard for Tridecanol (HMDB0013316)

MOL for HMDB0013316 (Tridecanol)

3D MOL for HMDB0013316 (Tridecanol)

3D SDF for HMDB0013316 (Tridecanol)

3D-SDF for HMDB0013316 (Tridecanol)

PDB for HMDB0013316 (Tridecanol)

3D PDB for HMDB0013316 (Tridecanol)

SMILES for HMDB0013316 (Tridecanol)

INCHI for HMDB0013316 (Tridecanol)

Structure for HMDB0013316 (Tridecanol)

3D Structure for HMDB0013316 (Tridecanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra