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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:04:58 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037825

Secondary Accession Numbers

HMDB37825

Metabolite Identification

Common Name

xi-2,5-Dimethyltridecane

Description

xi-2,5-Dimethyltridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. xi-2,5-Dimethyltridecane has been detected, but not quantified in, brassicas. This could make XI-2,5-dimethyltridecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-2,5-Dimethyltridecane.

Structure

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

HMDB0037825
     RDKit          3D
xi-2,5-Dimethyltridecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.3456    1.4809    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.2851    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.2269    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.0206    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -0.4699   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.7290   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -1.7968   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -2.1790   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.2916   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0855   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.0857   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.0172   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    1.3053    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.2968    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    0.2238    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    0.6248    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    2.3912    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    1.4768   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    2.2639    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    0.9921   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -0.7063    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.5925    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.9248    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -0.8233    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -1.3065   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.3971   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -1.0909   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.2326   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -2.7383   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.6053    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.4325   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.2057   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.3063    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5005   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.6589   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -2.8607   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.2141   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.6159   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.0182   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    0.8112   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.8781    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    3.2073   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    2.4931    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.8006   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    0.6743    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.1368    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.5857    0.8151 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

HMDB0037825
     RDKit          3D
xi-2,5-Dimethyltridecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.3456    1.4809    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.2851    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.2269    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.0206    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -0.4699   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.7290   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -1.7968   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -2.1790   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.2916   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0855   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.0857   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.0172   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    1.3053    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.2968    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    0.2238    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    0.6248    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    2.3912    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    1.4768   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    2.2639    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    0.9921   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -0.7063    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.5925    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.9248    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -0.8233    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -1.3065   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.3971   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -1.0909   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.2326   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -2.7383   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.6053    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.4325   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.2057   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.3063    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5005   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.6589   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -2.8607   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.2141   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.6159   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.0182   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    0.8112   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.8781    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    3.2073   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    2.4931    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.8006   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    0.6743    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.1368    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.5857    0.8151 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  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      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.637  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.636  -3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14    2    3   12                                                  
CONECT   15    4   11   13                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037825
HETATM    1  C1  UNL     1       6.346   1.481   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.901   1.285   0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.220   0.227   1.016  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.789  -0.021   0.637  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.697  -0.470  -0.792  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.261  -0.729  -1.245  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.604  -1.797  -0.443  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.766  -2.179  -0.781  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.936  -1.292  -0.601  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.127  -2.086  -1.099  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.843   0.086  -0.995  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.009   1.017  -0.860  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.535   1.305   0.486  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.709   2.297   0.300  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.034   0.224   1.347  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.683   0.625   1.277  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.471   2.391   1.247  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.014   1.477  -0.248  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.403   2.264   0.293  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.886   0.992  -0.899  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.811  -0.706   1.027  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.235   0.593   2.082  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.218   0.925   0.758  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.416  -0.823   1.317  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.364  -1.306  -1.021  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.038   0.397  -1.429  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.386  -1.091  -2.322  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.775   0.233  -1.321  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.243  -2.738  -0.579  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.732  -1.605   0.670  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.777  -2.432  -1.916  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.036  -3.206  -0.357  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.091  -1.306   0.545  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.009  -1.501  -1.325  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.872  -2.659  -2.031  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.417  -2.861  -0.361  1.00  0.00           H  
HETATM   37  H22 UNL     1      -1.438   0.214  -2.013  1.00  0.00           H  
HETATM   38  H23 UNL     1      -1.069   0.616  -0.322  1.00  0.00           H  
HETATM   39  H24 UNL     1      -2.607   2.018  -1.230  1.00  0.00           H  
HETATM   40  H25 UNL     1      -3.809   0.811  -1.623  1.00  0.00           H  
HETATM   41  H26 UNL     1      -2.761   1.878   1.067  1.00  0.00           H  
HETATM   42  H27 UNL     1      -4.316   3.207  -0.196  1.00  0.00           H  
HETATM   43  H28 UNL     1      -5.200   2.493   1.261  1.00  0.00           H  
HETATM   44  H29 UNL     1      -5.377   1.801  -0.437  1.00  0.00           H  
HETATM   45  H30 UNL     1      -4.866   0.674   1.996  1.00  0.00           H  
HETATM   46  H31 UNL     1      -3.319  -0.137   2.123  1.00  0.00           H  
HETATM   47  H32 UNL     1      -4.569  -0.586   0.815  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   11   33
CONECT   10   34   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42   43   44
CONECT   15   45   46   47
END

HMDB0037825
     RDKit          3D
xi-2,5-Dimethyltridecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.3456    1.4809    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.2851    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.2269    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.0206    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -0.4699   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.7290   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -1.7968   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -2.1790   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.2916   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0855   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.0857   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.0172   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    1.3053    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.2968    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    0.2238    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    0.6248    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    2.3912    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    1.4768   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    2.2639    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    0.9921   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -0.7063    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.5925    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.9248    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -0.8233    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -1.3065   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.3971   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -1.0909   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.2326   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -2.7383   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.6053    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.4325   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.2057   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.3063    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5005   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.6589   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -2.8607   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.2141   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.6159   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.0182   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    0.8112   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.8781    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    3.2073   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    2.4931    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.8006   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    0.6743    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.1368    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.5857    0.8151 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₃₂

Average Molecular Weight

212.4146

Monoisotopic Molecular Weight

212.250401024

IUPAC Name

2,5-dimethyltridecane

Traditional Name

2,5-dimethyltridecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(C)CCC(C)C

InChI Identifier

InChI=1S/C15H32/c1-5-6-7-8-9-10-11-15(4)13-12-14(2)3/h14-15H,5-13H2,1-4H3

InChI Key

WHEITGBIIYGVLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037825)
Cell membrane (HMDB: HMDB0037825)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037825)

Source

Exogenous

Exogenous (HMDB: HMDB0037825)

Food

Food (HMDB: HMDB0037825)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037825)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037825)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	8.1	ALOGPS
logP	6.82	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	70.71 m³·mol⁻¹	ChemAxon
Polarizability	30.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	156.5	31661259
DarkChem	[M-H]-	153.992	31661259
DeepCCS	[M+H]+	163.662	30932474
DeepCCS	[M-H]-	159.642	30932474
DeepCCS	[M-2H]-	197.426	30932474
DeepCCS	[M+Na]+	173.091	30932474
AllCCS	[M+H]+	163.8	32859911
AllCCS	[M+H-H2O]+	160.4	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.9	32859911
AllCCS	[M-H]-	164.9	32859911
AllCCS	[M+Na-2H]-	166.7	32859911
AllCCS	[M+HCOO]-	168.7	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.	9.81 minutes	32390414
Predicted by Siyang on May 30, 2022	27.851 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.6 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3144.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1012.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	369.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	653.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	603.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1295.3 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	1217.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	216.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2411.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	827.1 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	2321.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	914.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	692.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	965.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	774.4 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-2,5-Dimethyltridecane	CCCCCCCCC(C)CCC(C)C	1395.1	Standard polar	33892256
xi-2,5-Dimethyltridecane	CCCCCCCCC(C)CCC(C)C	1407.6	Standard non polar	33892256
xi-2,5-Dimethyltridecane	CCCCCCCCC(C)CCC(C)C	1413.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2,5-Dimethyltridecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9600000000-22dd66b4d16df84dd1f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2,5-Dimethyltridecane 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 - xi-2,5-Dimethyltridecane 10V, Positive-QTOF	splash10-03di-2390000000-b51564537a743a9ebee2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 20V, Positive-QTOF	splash10-0bt9-9620000000-a819074f2e66a935d962	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 40V, Positive-QTOF	splash10-0a4l-9100000000-b03fc8948b94edefb59d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 10V, Negative-QTOF	splash10-03di-0090000000-b0bbe854d3df1d95b7ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 20V, Negative-QTOF	splash10-03di-0190000000-22a584c5e4e4bf4efbc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 40V, Negative-QTOF	splash10-0a4j-6900000000-3377f416668c470303a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 10V, Positive-QTOF	splash10-08mi-9230000000-679956cd305ab767ad50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 20V, Positive-QTOF	splash10-05fr-9100000000-f67e637e16a37512b6da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 40V, Positive-QTOF	splash10-0a4l-9000000000-9d2951d16585a54c6c3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 10V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 20V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2,5-Dimethyltridecane 40V, Negative-QTOF	splash10-03dj-2940000000-66fbb154a8328a7fd664	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB016973

KNApSAcK ID

Not Available

Chemspider ID

38176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

41838

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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 xi-2,5-Dimethyltridecane (HMDB0037825)

MOL for HMDB0037825 (xi-2,5-Dimethyltridecane)

3D MOL for HMDB0037825 (xi-2,5-Dimethyltridecane)

3D SDF for HMDB0037825 (xi-2,5-Dimethyltridecane)

3D-SDF for HMDB0037825 (xi-2,5-Dimethyltridecane)

PDB for HMDB0037825 (xi-2,5-Dimethyltridecane)

3D PDB for HMDB0037825 (xi-2,5-Dimethyltridecane)

SMILES for HMDB0037825 (xi-2,5-Dimethyltridecane)

INCHI for HMDB0037825 (xi-2,5-Dimethyltridecane)

Structure for HMDB0037825 (xi-2,5-Dimethyltridecane)

3D Structure for HMDB0037825 (xi-2,5-Dimethyltridecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra