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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 18:56:37 UTC

Update Date

2023-02-21 17:23:55 UTC

HMDB ID

HMDB0034148

Secondary Accession Numbers

HMDB34148

Metabolite Identification

Common Name

2-Tridecanone

Description

2-Tridecanone, also known as NSC 14763, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-tridecanone is considered to be an oxygenated hydrocarbon. 2-Tridecanone is a coconut, dairy, and earthy tasting compound. 2-Tridecanone has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), red onion, green onion, evergreen blackberries (Rubus laciniatus), and welsh onions (Allium fistulosum). This could make 2-tridecanone a potential biomarker for the consumption of these foods. 2-Tridecanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-Tridecanone, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 2-Tridecanone.

Structure

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

HMDB0034148
     RDKit          3D
2-Tridecanone
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.4321   -1.0718    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.0585   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -0.0599   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.0248   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.2139   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    1.1898   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.0339   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.0532   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.1525    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    0.9806    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.2077    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -0.3508    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119   -1.2803    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.3146    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.8757    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -1.1040    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -2.0525    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510   -0.0031   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.0049    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.0598   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.7492   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.1840   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.9437   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    2.0783   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.4065    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    2.1731   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0455   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.0234    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.8982   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.2354   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.9702    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.2005    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    2.1006    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.8145   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.8764    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.0755    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.1551    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -0.8388   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.2679    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -1.4362   -0.4719 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
 12 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
 13 38  1  0
 13 39  1  0
 13 40  1  0
M  END

HMDB0034148
     RDKit          3D
2-Tridecanone
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.4321   -1.0718    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.0585   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -0.0599   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.0248   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.2139   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    1.1898   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.0339   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.0532   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.1525    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    0.9806    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.2077    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -0.3508    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119   -1.2803    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.3146    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.8757    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -1.1040    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -2.0525    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510   -0.0031   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.0049    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.0598   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.7492   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.1840   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.9437   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    2.0783   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.4065    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    2.1731   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0455   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.0234    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.8982   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.2354   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.9702    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.2005    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    2.1006    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.8145   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.8764    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.0755    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.1551    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -0.8388   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.2679    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -1.4362   -0.4719 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
 12 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
 13 38  1  0
 13 39  1  0
 13 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.221   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      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    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    2   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0034148
HETATM    1  C1  UNL     1      -4.432  -1.072   0.778  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.925   0.059  -0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.388  -0.060  -1.501  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.890  -0.025  -1.468  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.304   1.214  -0.893  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.814   1.190  -0.899  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.309   0.034  -0.087  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.204  -0.053  -0.037  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.839   1.153   0.559  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.338   0.981   0.566  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.781  -0.208   1.362  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.273  -0.351   1.360  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.912  -1.280   0.400  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.929   0.315   2.163  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.414  -0.876   1.181  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.100  -1.104   1.672  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.453  -2.052   0.276  1.00  0.00           H  
HETATM   18  H4  UNL     1      -6.051  -0.003  -0.117  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.593   1.005   0.331  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.672  -1.060  -1.935  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.833   0.749  -2.109  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.488  -0.184  -2.479  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.599  -0.944  -0.876  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.712   2.078  -1.476  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.620   1.407   0.158  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.391   2.173  -0.552  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.500   1.046  -1.974  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.775   0.023   0.898  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.606  -0.898  -0.654  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.552  -0.235  -1.073  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.423  -0.970   0.551  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.540   1.200   1.649  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.524   2.101   0.110  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.704   0.815  -0.489  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.863   1.876   0.950  1.00  0.00           H  
HETATM   36  H22 UNL     1       3.444  -0.075   2.413  1.00  0.00           H  
HETATM   37  H23 UNL     1       3.383  -1.155   0.962  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.851  -0.839  -0.025  1.00  0.00           H  
HETATM   39  H25 UNL     1       6.083  -2.268   0.869  1.00  0.00           H  
HETATM   40  H26 UNL     1       5.225  -1.436  -0.472  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   14   14
CONECT   13   38   39   40
END

HMDB0034148
     RDKit          3D
2-Tridecanone
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.4321   -1.0718    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.0585   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -0.0599   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.0248   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.2139   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    1.1898   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.0339   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.0532   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.1525    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    0.9806    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.2077    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -0.3508    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119   -1.2803    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.3146    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.8757    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -1.1040    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -2.0525    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510   -0.0031   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.0049    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.0598   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.7492   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.1840   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.9437   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    2.0783   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.4065    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    2.1731   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0455   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.0234    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.8982   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.2354   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.9702    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.2005    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    2.1006    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.8145   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.8764    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.0755    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.1551    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -0.8388   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.2679    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -1.4362   -0.4719 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
 12 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
 13 38  1  0
 13 39  1  0
 13 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hendecyl methyl ketone	ChEBI
Methyl N-undecyl ketone	ChEBI
Methyl undecyl ketone	ChEBI
NSC 14763	ChEBI
Tridecanone	ChEBI
Tridecanone-2	ChEBI
2-Tridecankje	HMDB
Ammonium palmitate	HMDB
FEMA 3388	HMDB
Mathyl undecyl kepoje	HMDB
Tridecan-2-one	HMDB
2-Tridecanone	ChEBI

Chemical Formula

C₁₃H₂₆O

Average Molecular Weight

198.3449

Monoisotopic Molecular Weight

198.198365454

IUPAC Name

tridecan-2-one

Traditional Name

2-tridecanone

CAS Registry Number

593-08-8

SMILES

CCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3

InChI Key

CYIFVRUOHKNECG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:77928 )
Oxygenated hydrocarbons (LMFA12000058 )
a ketone (CPD-7901 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0034148)
Cell membrane (HMDB: HMDB0034148)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0034148)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0034148)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034148)

Source

Exogenous

Food

Food (HMDB: HMDB0034148)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Berry

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

Fat and oil

Fats and oils (FooDB: FOOD00864)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Endogenous

Plant

Plant (HMDB: HMDB0034148)

Animal

Animal (HMDB: HMDB0034148)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034148)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034148)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	29 °C	Not Available
Boiling Point	134.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.53 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.053 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00082 g/L	ALOGPS
logP	5.22	ALOGPS
logP	4.81	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	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	10	ChemAxon
Refractivity	62.23 m³·mol⁻¹	ChemAxon
Polarizability	26.9 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]+	151.501	31661259
DarkChem	[M-H]-	150.456	31661259
DeepCCS	[M+H]+	156.88	30932474
DeepCCS	[M-H]-	153.171	30932474
DeepCCS	[M-2H]-	190.76	30932474
DeepCCS	[M+Na]+	166.089	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	156.1	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Tridecanone	CCCCCCCCCCCC(C)=O	1790.1	Standard polar	33892256
2-Tridecanone	CCCCCCCCCCCC(C)=O	1474.2	Standard non polar	33892256
2-Tridecanone	CCCCCCCCCCCC(C)=O	1498.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Tridecanone,1TMS,isomer #1	CCCCCCCCCCC=C(C)O[Si](C)(C)C	1675.1	Semi standard non polar	33892256
2-Tridecanone,1TMS,isomer #1	CCCCCCCCCCC=C(C)O[Si](C)(C)C	1639.6	Standard non polar	33892256
2-Tridecanone,1TMS,isomer #2	C=C(CCCCCCCCCCC)O[Si](C)(C)C	1630.8	Semi standard non polar	33892256
2-Tridecanone,1TMS,isomer #2	C=C(CCCCCCCCCCC)O[Si](C)(C)C	1644.0	Standard non polar	33892256
2-Tridecanone,1TBDMS,isomer #1	CCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1899.0	Semi standard non polar	33892256
2-Tridecanone,1TBDMS,isomer #1	CCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1815.0	Standard non polar	33892256
2-Tridecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	1856.2	Semi standard non polar	33892256
2-Tridecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	1816.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Tridecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-f27d8cbcbb2a9eea32df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Tridecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-f27d8cbcbb2a9eea32df	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Tridecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-f808fb6276ffa0532bba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Tridecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Tridecanone 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 - 2-Tridecanone 10V, Positive-QTOF	splash10-000t-0900000000-c9017be84af2da4e51c5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Positive-QTOF	splash10-001m-5900000000-a4523c8ba50f0bbb8fe7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Positive-QTOF	splash10-052f-9100000000-0510fef007462a834c87	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Negative-QTOF	splash10-0002-0900000000-0a75c90e81e8be6b586c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Negative-QTOF	splash10-0002-2900000000-863c7301548de32249a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Negative-QTOF	splash10-0a4i-9300000000-33b48d8cea1cba8a2e1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Negative-QTOF	splash10-0002-0900000000-304a4694823f53c2bb76	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Negative-QTOF	splash10-0002-0900000000-11010eaee98f487b0c40	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Negative-QTOF	splash10-052f-9200000000-87960424572cfb26102c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Positive-QTOF	splash10-0awd-9200000000-c4145f265ccd2091ac5f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Positive-QTOF	splash10-0aor-9000000000-d951ef48c1f292d024a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Positive-QTOF	splash10-0a4l-9000000000-22169ab54c614d856b1a	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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 and Quantified	0-17898.116 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	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 and Quantified	0-27981.561 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

FDB012424

KNApSAcK ID

C00036263

Chemspider ID

11132

KEGG Compound ID

Not Available

BioCyc ID

CPD-7901

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11622

PDB ID

Not Available

ChEBI ID

77928

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Tridecanone (HMDB0034148)

MOL for HMDB0034148 (2-Tridecanone)

3D MOL for HMDB0034148 (2-Tridecanone)

3D SDF for HMDB0034148 (2-Tridecanone)

3D-SDF for HMDB0034148 (2-Tridecanone)

PDB for HMDB0034148 (2-Tridecanone)

3D PDB for HMDB0034148 (2-Tridecanone)

SMILES for HMDB0034148 (2-Tridecanone)

INCHI for HMDB0034148 (2-Tridecanone)

Structure for HMDB0034148 (2-Tridecanone)

3D Structure for HMDB0034148 (2-Tridecanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra