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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:56:13 UTC

Update Date

2021-09-26 23:03:38 UTC

HMDB ID

HMDB0251571

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecylamine

Description

dodecan-1-amine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review very few articles have been published on dodecan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dodecylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dodecylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251571
     RDKit          3D
Dodecylamine
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.0292    0.1867    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.5741   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.1171   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.1142   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.7280   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5484   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.3651    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.2385    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.1730    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.2946    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    0.5542    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.3923    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -0.9857    1.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.2384    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.2368    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -0.3880    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.5691   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -1.6475   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.8497   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.8272   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.2533   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.1752   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.4356    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.7880   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.9064   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -0.5288   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.4263    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    1.0137    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    1.8661    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.7083   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.8652   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.5399    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -0.0610   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.3544    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.2114    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    1.6399    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    0.7438   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.9901    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -1.5216    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -1.0677    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
M  END

HMDB0251571
     RDKit          3D
Dodecylamine
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.0292    0.1867    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.5741   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.1171   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.1142   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.7280   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5484   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.3651    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.2385    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.1730    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.2946    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    0.5542    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.3923    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -0.9857    1.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.2384    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.2368    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -0.3880    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.5691   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -1.6475   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.8497   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.8272   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.2533   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.1752   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.4356    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.7880   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.9064   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -0.5288   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.4263    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    1.0137    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    1.8661    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.7083   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.8652   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.5399    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -0.0610   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.3544    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.2114    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    1.6399    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    0.7438   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.9901    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -1.5216    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -1.0677    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      26.220   7.438   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0251571
HETATM    1  C1  UNL     1       5.029   0.187   0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.203  -0.574  -0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.461  -0.117  -1.631  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.985  -0.114  -1.585  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.321   0.728  -0.556  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.800   0.548  -0.772  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.040   1.365   0.225  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.450   1.238   0.061  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.912  -0.173   0.234  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.418  -0.295   0.069  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.122   0.554   1.097  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.613   0.392   0.891  1.00  0.00           C  
HETATM   13  N1  UNL     1      -6.033  -0.986   1.046  1.00  0.00           N  
HETATM   14  H1  UNL     1       4.735   1.238   0.734  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.054   0.237   1.322  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.438  -0.388   1.597  1.00  0.00           H  
HETATM   17  H4  UNL     1       6.300  -0.569  -0.727  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.993  -1.647  -0.202  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.902   0.850  -1.978  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.750  -0.827  -2.471  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.613   0.253  -2.592  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.632  -1.175  -1.559  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.540   0.436   0.490  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.535   1.788  -0.694  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.524   0.906  -1.784  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.551  -0.529  -0.728  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.377   2.426   0.149  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.258   1.014   1.278  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.894   1.866   0.888  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.817   1.708  -0.870  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.410  -0.865  -0.469  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.690  -0.540   1.257  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.732  -0.061  -0.965  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.665  -1.354   0.279  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.855   0.211   2.096  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.904   1.640   0.971  1.00  0.00           H  
HETATM   37  H24 UNL     1      -5.935   0.744  -0.106  1.00  0.00           H  
HETATM   38  H25 UNL     1      -6.168   0.990   1.642  1.00  0.00           H  
HETATM   39  H26 UNL     1      -5.392  -1.522   1.671  1.00  0.00           H  
HETATM   40  H27 UNL     1      -7.029  -1.068   1.302  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39   40
END

HMDB0251571
     RDKit          3D
Dodecylamine
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.0292    0.1867    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.5741   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.1171   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.1142   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.7280   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5484   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.3651    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.2385    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.1730    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.2946    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    0.5542    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.3923    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -0.9857    1.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.2384    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.2368    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -0.3880    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.5691   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -1.6475   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.8497   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.8272   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.2533   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.1752   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.4356    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.7880   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.9064   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -0.5288   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.4263    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    1.0137    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    1.8661    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.7083   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.8652   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.5399    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -0.0610   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.3544    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.2114    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    1.6399    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    0.7438   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.9901    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -1.5216    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -1.0677    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecan-1-amine	ChEMBL
Dodecylamine acetate	MeSH
Dodecylamine nitrate	MeSH
Dodecylamine perchlorate	MeSH
Dodecylammonium butyrate	MeSH
Laurylamine	MeSH
Dodecylamine phosphate (1:1)	MeSH
Dodecylamine hydrobromide	MeSH
Dodecylamine hydrochloride	MeSH
Dodecylamine hydrofluoride	MeSH
Dodecylamine sulfate	MeSH
Dodecylammonium chloride	MeSH

Chemical Formula

C₁₂H₂₇N

Average Molecular Weight

185.355

Monoisotopic Molecular Weight

185.214349873

IUPAC Name

dodecan-1-amine

Traditional Name

N-dodecylamine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCN

InChI Identifier

InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3

InChI Key

JRBPAEWTRLWTQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	5.27	ALOGPS
logP	4.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	60.6 m³·mol⁻¹	ChemAxon
Polarizability	26.33 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
DeepCCS	[M+H]+	151.746	30932474
DeepCCS	[M-H]-	148.039	30932474
DeepCCS	[M-2H]-	185.498	30932474
DeepCCS	[M+Na]+	161.104	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.0	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	153.5	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecylamine	CCCCCCCCCCCCN	1722.6	Standard polar	33892256
Dodecylamine	CCCCCCCCCCCCN	1465.8	Standard non polar	33892256
Dodecylamine	CCCCCCCCCCCCN	1460.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dodecylamine,1TMS,isomer #1	CCCCCCCCCCCCN[Si](C)(C)C	1660.6	Semi standard non polar	33892256
Dodecylamine,1TMS,isomer #1	CCCCCCCCCCCCN[Si](C)(C)C	1653.9	Standard non polar	33892256
Dodecylamine,1TMS,isomer #1	CCCCCCCCCCCCN[Si](C)(C)C	1729.3	Standard polar	33892256
Dodecylamine,2TMS,isomer #1	CCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	1889.8	Semi standard non polar	33892256
Dodecylamine,2TMS,isomer #1	CCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	1899.6	Standard non polar	33892256
Dodecylamine,2TMS,isomer #1	CCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	1751.0	Standard polar	33892256
Dodecylamine,1TBDMS,isomer #1	CCCCCCCCCCCCN[Si](C)(C)C(C)(C)C	1887.1	Semi standard non polar	33892256
Dodecylamine,1TBDMS,isomer #1	CCCCCCCCCCCCN[Si](C)(C)C(C)(C)C	1841.3	Standard non polar	33892256
Dodecylamine,1TBDMS,isomer #1	CCCCCCCCCCCCN[Si](C)(C)C(C)(C)C	1867.4	Standard polar	33892256
Dodecylamine,2TBDMS,isomer #1	CCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2318.0	Semi standard non polar	33892256
Dodecylamine,2TBDMS,isomer #1	CCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2230.0	Standard non polar	33892256
Dodecylamine,2TBDMS,isomer #1	CCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2001.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9300000000-a587706bfd64c9d4359f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-6b5ccfd9e2115678d2e0	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecylamine 90V, Positive-QTOF	splash10-03di-6900000000-bf86fbabc14c384f39ad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecylamine 75V, Positive-QTOF	splash10-03di-2900000000-b31a7c0a6efb3d1b8b9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecylamine 60V, Positive-QTOF	splash10-03di-0900000000-7b065dbcce799d35d0fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecylamine 45V, Positive-QTOF	splash10-000i-0900000000-2aac44ed6afd175e8a7f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecylamine 15V, Positive-QTOF	splash10-000i-0900000000-04a92d29bae2403a57dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecylamine 30V, Positive-QTOF	splash10-000i-0900000000-84bb6c9edd30c5ed7b62	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 10V, Positive-QTOF	splash10-00kr-0900000000-6d4e0e7f987288ee0711	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 20V, Positive-QTOF	splash10-014i-4900000000-95fd6808053f4b3c3a69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 40V, Positive-QTOF	splash10-052f-9100000000-9c535e076089539baaa2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 10V, Negative-QTOF	splash10-001i-0900000000-0038f4f9cf99892d9c43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 20V, Negative-QTOF	splash10-001i-1900000000-d37235bdf52871f5c023	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 40V, Negative-QTOF	splash10-00no-8900000000-ca2c089a7ebbe6bb4c2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 10V, Positive-QTOF	splash10-000i-7900000000-e0cf47b04882d75bfef0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 20V, Positive-QTOF	splash10-0ab9-9000000000-38e3241fbdcd1c965ef7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 40V, Positive-QTOF	splash10-052f-9000000000-366fb1e2a01944fb2316	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 10V, Negative-QTOF	splash10-001i-0900000000-788a64c5f922fbff96c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 20V, Negative-QTOF	splash10-001i-0900000000-788a64c5f922fbff96c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecylamine 40V, Negative-QTOF	splash10-001i-7900000000-8a7b3e83cfefc79da73c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dodecylamine (HMDB0251571)

MOL for HMDB0251571 (Dodecylamine)

3D MOL for HMDB0251571 (Dodecylamine)

3D SDF for HMDB0251571 (Dodecylamine)

3D-SDF for HMDB0251571 (Dodecylamine)

PDB for HMDB0251571 (Dodecylamine)

3D PDB for HMDB0251571 (Dodecylamine)

SMILES for HMDB0251571 (Dodecylamine)

INCHI for HMDB0251571 (Dodecylamine)

Structure for HMDB0251571 (Dodecylamine)

3D Structure for HMDB0251571 (Dodecylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra