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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:39:53 UTC

Update Date

2023-02-21 17:19:46 UTC

HMDB ID

HMDB0030928

Secondary Accession Numbers

HMDB30928

Metabolite Identification

Common Name

Tridecanal

Description

Tridecanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, tridecanal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on Tridecanal.

Structure

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

HMDB0030928
     RDKit          3D
Tridecanal
 40 39  0  0  0  0  0  0  0  0999 V2000
    6.1727    0.5298    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.8837    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.8423   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    0.0293    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.0268   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.7881    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.6933    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.7111    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.8145   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.0039    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.1369   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    0.6745    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015    0.5125   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129   -0.1854   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    0.4875    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.9552   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    1.0943    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.3149    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -1.5217   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.3701   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -1.8359   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.4730    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.0481    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.4262   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.0860   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.5107    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.8572    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.3137    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    1.1060   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -1.4087   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.0322    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.8668   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -0.5232   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.2100    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    1.0840    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.2426   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -1.1906   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.7504    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    0.3220    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    1.0047   -0.0337 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  2  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
M  END

HMDB0030928
     RDKit          3D
Tridecanal
 40 39  0  0  0  0  0  0  0  0999 V2000
    6.1727    0.5298    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.8837    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.8423   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    0.0293    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.0268   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.7881    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.6933    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.7111    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.8145   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.0039    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.1369   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    0.6745    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015    0.5125   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129   -0.1854   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    0.4875    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.9552   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    1.0943    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.3149    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -1.5217   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.3701   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -1.8359   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.4730    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.0481    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.4262   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.0860   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.5107    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.8572    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.3137    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    1.1060   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -1.4087   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.0322    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.8668   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -0.5232   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.2100    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    1.0840    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.2426   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -1.1906   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.7504    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    0.3220    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    1.0047   -0.0337 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  2  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
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.221   7.438   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    HMDB0030928
HETATM    1  C1  UNL     1       6.173   0.530   0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.630  -0.884   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.197  -0.842  -0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.343   0.029   0.488  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.930  -0.027  -0.086  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.967   0.788   0.696  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.398   0.693   0.072  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.896  -0.711   0.049  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.277  -0.815  -0.576  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.306   0.004   0.184  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.662  -0.137  -0.475  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.689   0.674   0.276  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.001   0.513  -0.398  1.00  0.00           C  
HETATM   14  O1  UNL     1      -7.113  -0.185  -1.386  1.00  0.00           O  
HETATM   15  H1  UNL     1       7.281   0.487   0.020  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.884   0.955  -0.991  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.746   1.094   0.838  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.677  -1.315   1.055  1.00  0.00           H  
HETATM   19  H5  UNL     1       6.181  -1.522  -0.682  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.195  -0.370  -1.435  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.745  -1.836  -0.531  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.282  -0.473   1.488  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.729   1.048   0.537  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.998   0.426  -1.115  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.707  -1.086  -0.201  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.917   0.511   1.764  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.291   1.857   0.610  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.109   1.314   0.656  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.410   1.106  -0.962  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.248  -1.409  -0.508  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.030  -1.032   1.116  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.628  -1.867  -0.528  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.235  -0.523  -1.630  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.304  -0.210   1.253  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.030   1.084   0.050  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.573   0.243  -1.501  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.933  -1.191  -0.470  1.00  0.00           H  
HETATM   38  H24 UNL     1      -5.405   1.750   0.298  1.00  0.00           H  
HETATM   39  H25 UNL     1      -5.736   0.322   1.346  1.00  0.00           H  
HETATM   40  H26 UNL     1      -7.891   1.005  -0.034  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   14   40
END

HMDB0030928
     RDKit          3D
Tridecanal
 40 39  0  0  0  0  0  0  0  0999 V2000
    6.1727    0.5298    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.8837    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.8423   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    0.0293    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.0268   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.7881    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.6933    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.7111    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.8145   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.0039    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.1369   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    0.6745    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015    0.5125   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129   -0.1854   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    0.4875    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.9552   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    1.0943    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.3149    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -1.5217   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.3701   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -1.8359   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.4730    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.0481    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.4262   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.0860   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.5107    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.8572    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.3137    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    1.1060   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -1.4087   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.0322    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.8668   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -0.5232   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.2100    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    1.0840    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.2426   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -1.1906   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.7504    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    0.3220    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    1.0047   -0.0337 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  2  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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Tridecanal	HMDB
N-Tridecanal	HMDB
N-Tridecylaldehyde	HMDB
Tridecanaldehyde	HMDB
Tridecane aldehyde	HMDB
Tridecyl aldehyde	HMDB

Chemical Formula

C₁₃H₂₆O

Average Molecular Weight

198.3449

Monoisotopic Molecular Weight

198.198365454

IUPAC Name

tridecanal

Traditional Name

tridecanal

CAS Registry Number

10486-19-8

SMILES

CCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3

InChI Key

BGEHHAVMRVXCGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000074 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Feces (PMID: 24922509)
Urine (HMDB: HMDB0030928)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030928)

Source

Endogenous

Endogenous (HMDB: HMDB0030928)

Plant

Plant (HMDB: HMDB0030928)
Poaceae (HMDB: HMDB0030928)

Animal

Animal (HMDB: HMDB0030928)

Exogenous

Food

Food (HMDB: HMDB0030928)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Herbs and Spices (FooDB: FOOD00866)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030928)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030928)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030928)

Lipid metabolism pathway (HMDB: HMDB0030928)

Cellular process

Cell signaling (HMDB: HMDB0030928)

Biochemical process

Lipid transport (HMDB: HMDB0030928)

Role

Biological role

Energy source (HMDB: HMDB0030928)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030928)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	14 °C	Not Available
Boiling Point	132.00 to 136.00 °C. @ 8.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.51 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.499 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	5.88	ALOGPS
logP	4.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	62.36 m³·mol⁻¹	ChemAxon
Polarizability	27.02 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]+	151.497	31661259
DarkChem	[M-H]-	150.335	31661259
DeepCCS	[M+H]+	156.147	30932474
DeepCCS	[M-H]-	152.495	30932474
DeepCCS	[M-2H]-	190.035	30932474
DeepCCS	[M+Na]+	165.436	30932474
AllCCS	[M+H]+	153.9	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	156.1	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tridecanal	CCCCCCCCCCCCC=O	1801.6	Standard polar	33892256
Tridecanal	CCCCCCCCCCCCC=O	1488.7	Standard non polar	33892256
Tridecanal	CCCCCCCCCCCCC=O	1515.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tridecanal,1TMS,isomer #1	CCCCCCCCCCCC=CO[Si](C)(C)C	1716.2	Semi standard non polar	33892256
Tridecanal,1TMS,isomer #1	CCCCCCCCCCCC=CO[Si](C)(C)C	1655.5	Standard non polar	33892256
Tridecanal,1TBDMS,isomer #1	CCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1937.7	Semi standard non polar	33892256
Tridecanal,1TBDMS,isomer #1	CCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1853.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tridecanal EI-B (Non-derivatized)	splash10-0apj-9100000000-b61d4f5b308532d094c4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanal EI-B (Non-derivatized)	splash10-05mo-9000000000-62219af33beb40e81666	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanal EI-B (Non-derivatized)	splash10-052f-9000000000-588dc92dd3c8395a37bd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanal EI-B (Non-derivatized)	splash10-0apj-9100000000-b61d4f5b308532d094c4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanal EI-B (Non-derivatized)	splash10-05mo-9000000000-62219af33beb40e81666	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tridecanal EI-B (Non-derivatized)	splash10-052f-9000000000-588dc92dd3c8395a37bd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9700000000-116fadb0cc67c6d833ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-417a2a3975d3bc892845	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 10V, Positive-QTOF	splash10-0002-1900000000-95149cabfad446c121d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 20V, Positive-QTOF	splash10-000t-6900000000-eff362d98210c99b9554	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 40V, Positive-QTOF	splash10-052f-9100000000-e69e0ffb225802254451	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 10V, Negative-QTOF	splash10-0002-0900000000-5195d86122dbce628719	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 20V, Negative-QTOF	splash10-0002-1900000000-8f953a30f8b927c731d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 40V, Negative-QTOF	splash10-0006-9200000000-2e96d0e2e75ae108be85	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 10V, Positive-QTOF	splash10-0awa-9100000000-8188fb6792295566d2fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 20V, Positive-QTOF	splash10-0avl-9000000000-da0dd92d5369a39b13f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 40V, Positive-QTOF	splash10-052f-9000000000-a872981e9f2fc2623695	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 10V, Negative-QTOF	splash10-0002-0900000000-304a4694823f53c2bb76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 20V, Negative-QTOF	splash10-0002-0900000000-73363b936e126cbc7387	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecanal 40V, Negative-QTOF	splash10-05tf-9300000000-fa0f11f55520da14af7a	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	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
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	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002897

KNApSAcK ID

C00048560

Chemspider ID

23643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25311

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tridecanal (HMDB0030928)

MOL for HMDB0030928 (Tridecanal)

3D MOL for HMDB0030928 (Tridecanal)

3D SDF for HMDB0030928 (Tridecanal)

3D-SDF for HMDB0030928 (Tridecanal)

PDB for HMDB0030928 (Tridecanal)

3D PDB for HMDB0030928 (Tridecanal)

SMILES for HMDB0030928 (Tridecanal)

INCHI for HMDB0030928 (Tridecanal)

Structure for HMDB0030928 (Tridecanal)

3D Structure for HMDB0030928 (Tridecanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra