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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:55:54 UTC

Update Date

2021-09-26 23:03:38 UTC

HMDB ID

HMDB0251566

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecanamide

Description

dodecanamide, also known as lauramide, belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, dodecanamide is considered to be a fatty amide. Based on a literature review very few articles have been published on dodecanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dodecanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dodecanamide 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

HMDB0251566
     RDKit          3D
Dodecanamide
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.6426   -1.2143   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -0.0877    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.1228    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.0064   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.0220   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.0882    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.0486    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.2252    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.2194    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.0769    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.0788    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.0599   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    0.0772   -1.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.1593   -2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -2.1736   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529   -1.1503   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -1.0912   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.8998   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.1348    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -0.9778    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    0.7987    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9676   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.8123   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.1059   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.0369   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    2.0488   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.1085    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.1422   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.9458    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.0763    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.3566    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -1.1878    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.5779    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.9489   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.8781   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -1.0036    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.7747    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    0.1532   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0146   -0.1155 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
M  END

HMDB0251566
     RDKit          3D
Dodecanamide
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.6426   -1.2143   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -0.0877    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.1228    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.0064   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.0220   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.0882    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.0486    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.2252    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.2194    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.0769    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.0788    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.0599   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    0.0772   -1.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.1593   -2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -2.1736   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529   -1.1503   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -1.0912   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.8998   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.1348    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -0.9778    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    0.7987    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9676   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.8123   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.1059   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.0369   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    2.0488   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.1085    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.1422   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.9458    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.0763    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.3566    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -1.1878    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.5779    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.9489   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.8781   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -1.0036    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.7747    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    0.1532   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0146   -0.1155 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
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      24.887   5.128   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0251566
HETATM    1  C1  UNL     1      -5.643  -1.214  -0.629  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.222  -0.088   0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.739  -0.123   0.580  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.983   0.006  -0.713  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.474  -0.022  -0.506  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.010   1.088   0.372  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.479   1.049   0.530  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.928  -0.225   1.160  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.457  -0.219   1.340  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.148  -0.077   0.020  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.649  -0.079   0.247  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.385   0.060  -1.027  1.00  0.00           C  
HETATM   13  N1  UNL     1       6.800   0.077  -1.009  1.00  0.00           N  
HETATM   14  O1  UNL     1       4.756   0.159  -2.096  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.416  -2.174  -0.148  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.753  -1.150  -0.714  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.241  -1.091  -1.640  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.428   0.900  -0.189  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.805  -0.135   1.217  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.449  -0.978   1.186  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.539   0.799   1.200  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.215   0.968  -1.207  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.233  -0.812  -1.404  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.024   0.106  -1.510  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.176  -1.037  -0.120  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.275   2.049  -0.124  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.534   1.109   1.358  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.897   1.142  -0.515  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.849   1.946   1.100  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.636  -1.076   0.523  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.445  -0.357   2.148  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.705  -1.188   1.787  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.702   0.578   2.056  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.916   0.949  -0.372  1.00  0.00           H  
HETATM   35  H21 UNL     1       2.829  -0.878  -0.653  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.972  -1.004   0.764  1.00  0.00           H  
HETATM   37  H23 UNL     1       4.914   0.775   0.902  1.00  0.00           H  
HETATM   38  H24 UNL     1       7.358   0.153  -1.888  1.00  0.00           H  
HETATM   39  H25 UNL     1       7.335   0.015  -0.116  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
END

HMDB0251566
     RDKit          3D
Dodecanamide
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.6426   -1.2143   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -0.0877    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.1228    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.0064   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.0220   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.0882    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.0486    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.2252    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.2194    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.0769    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.0788    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.0599   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    0.0772   -1.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.1593   -2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -2.1736   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529   -1.1503   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -1.0912   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.8998   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.1348    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -0.9778    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    0.7987    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9676   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.8123   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.1059   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.0369   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    2.0488   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.1085    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.1422   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.9458    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.0763    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.3566    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -1.1878    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.5779    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.9489   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.8781   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -1.0036    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.7747    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    0.1532   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0146   -0.1155 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lauramide	ChEBI

Chemical Formula

C₁₂H₂₅NO

Average Molecular Weight

199.338

Monoisotopic Molecular Weight

199.193614429

IUPAC Name

dodecanamide

Traditional Name

dodecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(N)=O

InChI Identifier

InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)

InChI Key

ILRSCQWREDREME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty amide (CHEBI:34726 )
Primary amides (C13831 )
N-acyl amides (C13831 )
Primary amides (LMFA08010001 )

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	4.95	ALOGPS
logP	3.67	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	16.88	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	60.5 m³·mol⁻¹	ChemAxon
Polarizability	26.23 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
DeepCCS	[M+H]+	158.216	30932474
DeepCCS	[M-H]-	154.594	30932474
DeepCCS	[M-2H]-	192.251	30932474
DeepCCS	[M+Na]+	167.561	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	155.2	32859911
AllCCS	[M+HCOO]-	156.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecanamide	CCCCCCCCCCCC(N)=O	2714.2	Standard polar	33892256
Dodecanamide	CCCCCCCCCCCC(N)=O	1709.3	Standard non polar	33892256
Dodecanamide	CCCCCCCCCCCC(N)=O	1764.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dodecanamide,1TMS,isomer #1	CCCCCCCCCCCC(=O)N[Si](C)(C)C	1823.5	Semi standard non polar	33892256
Dodecanamide,1TMS,isomer #1	CCCCCCCCCCCC(=O)N[Si](C)(C)C	1766.7	Standard non polar	33892256
Dodecanamide,1TMS,isomer #1	CCCCCCCCCCCC(=O)N[Si](C)(C)C	2023.6	Standard polar	33892256
Dodecanamide,2TMS,isomer #1	CCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1933.9	Semi standard non polar	33892256
Dodecanamide,2TMS,isomer #1	CCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1926.9	Standard non polar	33892256
Dodecanamide,2TMS,isomer #1	CCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1903.2	Standard polar	33892256
Dodecanamide,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2024.1	Semi standard non polar	33892256
Dodecanamide,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	1972.6	Standard non polar	33892256
Dodecanamide,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2106.6	Standard polar	33892256
Dodecanamide,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2360.9	Semi standard non polar	33892256
Dodecanamide,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2307.3	Standard non polar	33892256
Dodecanamide,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2135.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-93a4323e767fa5a38c3d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanamide 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 - Dodecanamide 10V, Positive-QTOF	splash10-0udi-9350000000-e36d6f3729fa68d5b891	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanamide 20V, Positive-QTOF	splash10-0ab9-9000000000-cd7ae20687f2f838d45a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanamide 40V, Positive-QTOF	splash10-0a4l-9000000000-e62f547dd4296deb9caa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanamide 10V, Negative-QTOF	splash10-0002-0900000000-b8ce6a5e6b4c8da442b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanamide 20V, Negative-QTOF	splash10-0006-9400000000-f8262ddb2ebd4b6ef8bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanamide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum

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

C00037063

Chemspider ID

13618

KEGG Compound ID

C13831

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14256

PDB ID

Not Available

ChEBI ID

34726

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1301001

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 ]

Enzymes

Enzyme Details

1. Peptidyl-glycine alpha-amidating monooxygenase

General function:: Involved in monooxygenase activity
Specific function:: Bifunctional enzyme that catalyzes 2 sequential steps in C-terminal alpha-amidation of peptides. The monooxygenase part produces an unstable peptidyl(2-hydroxyglycine) intermediate that is dismutated to glyoxylate and the corresponding desglycine peptide amide by the lyase part. C-terminal amidation of peptides such as neuropeptides is essential for full biological activity.
Gene Name:: PAM
Uniprot ID:: P19021
Molecular weight:: 108402.425

Showing metabocard for Dodecanamide (HMDB0251566)

MOL for HMDB0251566 (Dodecanamide)

3D MOL for HMDB0251566 (Dodecanamide)

3D SDF for HMDB0251566 (Dodecanamide)

3D-SDF for HMDB0251566 (Dodecanamide)

PDB for HMDB0251566 (Dodecanamide)

3D PDB for HMDB0251566 (Dodecanamide)

SMILES for HMDB0251566 (Dodecanamide)

INCHI for HMDB0251566 (Dodecanamide)

Structure for HMDB0251566 (Dodecanamide)

3D Structure for HMDB0251566 (Dodecanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes