MiMeDB: Showing metabocard for Undecanoic acid (MMDBc0033724)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:32 UTC

Update Date

2024-10-09 17:15:28 UTC

Metabolite ID

MMDBc0033724

Metabolite Identification

Common Name

Undecanoic acid

Description

Undecanoic acid, also known as N-undecylic acid or N-undecanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Undecanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanoic acid is a potentially toxic compound.

Structure

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

HMDB0000947
     RDKit          3D
Undecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.1492   -0.7706    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.0559   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.7478   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.6738   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.8769    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.5296   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.7667   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.0689    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.1274    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.2314   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.0680    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.3375   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.3678    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.7965   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -1.5597    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.2489    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.5519   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.1517   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.9506   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.4045    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3715   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.0154    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.9023    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1477    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.5508   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.1267   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.8384   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4549   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.0984    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.1678    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.1458    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.5976    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.2707   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4531   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.1364    1.8745 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  2  0
 11 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
 13 35  1  0
M  END

HMDB0000947
     RDKit          3D
Undecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.1492   -0.7706    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.0559   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.7478   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.6738   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.8769    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.5296   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.7667   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.0689    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.1274    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.2314   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.0680    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.3375   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.3678    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.7965   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -1.5597    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.2489    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.5519   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.1517   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.9506   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.4045    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3715   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.0154    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.9023    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1477    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.5508   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.1267   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.8384   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4549   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.0984    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.1678    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.1458    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.5976    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.2707   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4531   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.1364    1.8745 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  2  0
 11 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
 13 35  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8712.5078712.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8713.8468712.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8715.1798712.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8716.5148712.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8717.8508712.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8719.1828712.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8720.5188712.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8711.1738712.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8709.8388712.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8708.5048712.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8707.1698712.790   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8705.8358712.022   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8707.1698714.331   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0000947
HETATM    1  C1  UNL     1       5.149  -0.771   0.285  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.196  -1.056  -0.834  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.756  -0.748  -0.482  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.525   0.674  -0.122  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.082   0.877   0.241  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.201   0.530  -0.920  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.272   0.767  -0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.725  -0.069   0.573  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.165   0.127   0.947  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.050  -0.231  -0.199  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.490  -0.068   0.132  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.333  -0.338  -0.748  1.00  0.00           O  
HETATM   13  O2  UNL     1      -5.923   0.368   1.366  1.00  0.00           O  
HETATM   14  H1  UNL     1       6.179  -0.796  -0.145  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.137  -1.560   1.068  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.031   0.249   0.710  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.480  -0.552  -1.761  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.242  -2.152  -1.036  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.200  -0.951  -1.448  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.334  -1.404   0.274  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.712   1.372  -0.995  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.119   1.015   0.754  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.876   1.902   0.612  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.897   0.148   1.088  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.312  -0.551  -1.220  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.465   1.127  -1.811  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.476   1.838  -0.446  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.883   0.455  -1.490  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.071   0.098   1.461  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.610  -1.168   0.353  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.366   1.146   1.349  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.368  -0.598   1.781  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.835  -1.271  -0.491  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.823   0.453  -1.069  1.00  0.00           H  
HETATM   35  H22 UNL     1      -5.504   1.136   1.875  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   12   13
CONECT   13   35
END

HMDB0000947
     RDKit          3D
Undecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.1492   -0.7706    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.0559   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.7478   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.6738   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.8769    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.5296   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.7667   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.0689    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.1274    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.2314   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.0680    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.3375   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.3678    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.7965   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -1.5597    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.2489    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.5519   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.1517   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.9506   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.4045    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3715   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.0154    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.9023    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1477    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.5508   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.1267   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.8384   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4549   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.0984    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.1678    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.1458    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.5976    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.2707   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4531   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.1364    1.8745 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  2  0
 11 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
 13 35  1  0
M  END

Synonyms

Value	Source
1-Decanecarboxylic acid	ChEBI
CH3-[CH2]9-COOH	ChEBI
Hendecanoic acid	ChEBI
N-Undecanoic acid	ChEBI
N-Undecoic acid	ChEBI
N-Undecylic acid	ChEBI
UDA	ChEBI
Undecoic acid	ChEBI
Undecylic acid	ChEBI
Undekansaeure	ChEBI
1-Decanecarboxylate	Generator
Hendecanoate	Generator
N-Undecanoate	Generator
N-Undecoate	Generator
N-Undecylate	Generator
Undecoate	Generator
Undecylate	Generator
Undecanoate	Generator
1N-Undecoic acid	HMDB
FA(11:0)	HMDB
Undecanoic acid	MeSH

Molecular Formula

C₁₁H₂₂O₂

Average Mass

186.2912

Monoisotopic Mass

186.161979948

IUPAC Name

undecanoic acid

Traditional Name

undecanoic acid

CAS Registry Number

112-37-8

SMILES

CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

InChI Key

ZDPHROOEEOARMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:32368 )
straight-chain saturated fatty acid (CHEBI:32368 )
Straight chain fatty acids (C17715 )
Straight chain fatty acids (LMFA01010011 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.49	ALOGPS
logP	4.03	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	54.08 m³·mol⁻¹	ChemAxon
Polarizability	23.73 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2910000000-722a87fa01fa27b58b07	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0706-9000000000-d7f6a00a2bcfd58539f5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2910000000-722a87fa01fa27b58b07	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-9400000000-c452aa611294afd4b227	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9310000000-90668bb3fcf413ecc767	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-000i-0900000000-4e46062530f2b87127f2	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-001i-2900000000-1bd11599567676fd18b8	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0019-3900000000-3ed16e9aae084b8128f7	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0706-9000000000-f0f2855ce0a7d3e0e44c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-000i-0900000000-70bc980554bccc2d565f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-000i-0900000000-1923c2ee9004b1a4f217	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-000i-0900000000-818107787c04dbc613be	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-01t9-9000000000-da3c8186be5724d14262	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-052f-9000000000-4a1e2f342d24eb6ec79e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-03di-0090000000-2dadd8baad50427686a7	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-03di-0090000000-2dadd8baad50427686a7	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-000i-0900000000-d09512035285f332d56c	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-000i-0900000000-fca225c5971e85f0f121	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-000i-0900000000-0fabd46bd1eaa73e5af0	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-000i-0900000000-d09512035285f332d56c	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-0900000000-70bc980554bccc2d565f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-0900000000-1923c2ee9004b1a4f217	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-0900000000-f871962b32a5d16913f8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-01t9-9000000000-f75b1abf45a6ce1d1e16	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-5e1b204d52a76537f6dd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-4900000000-4156178f661bac3b8785	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8f8e8441132607db272a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-36794ad067903d2b6624	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-1900000000-157dc43c0ad4ff0f5509	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-95af6ebcd3a0e83715bd	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-074l-9100000000-e152e90785434b58612c	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0009168	Undecanoic acid	Undecanoyl-CoA	acyl-CoA synthetase medium-chain family member 1		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	19038946
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	11913692
Animal	Milk	Bos taurus	FooDB	14168161
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	5409465
Food			FooDB	Sigmund Engan. Organoleptic threshold values of some organic acids in beer. Journal of the Institute of Brewing, 1974, 80(2), 162-163. https://doi.org/10.1002/j.2050-0416.1974.tb03598.x
Plant	Juice	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Plant	Fruit	Citrus reticulata	FooDB	DUKE
Plant	Seed	Cocos nucifera	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0000947

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Undecylic_acid

METLIN ID

5894

PubChem Compound

8180

PDB ID

Not Available

ChEBI ID

32368

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hamfler HW, Nissen HP, Heinze I, Kreysel HW, Schirren C: [Free fatty acid composition of human semen in different clinical diagnoses]. Andrologia. 1978 Nov-Dec;10(6):498-50. [PubMed:736283 ]
Hornung B, Amtmann E, Sauer G: Medium chain length fatty acids stimulate triacylglycerol synthesis in tissue culture cells. Biochem Pharmacol. 1992 Jan 22;43(2):175-81. doi: 10.1016/0006-2952(92)90275-n. [PubMed:1739406 ]
Dutta-Roy AK, Demarco AC, Raha SK, Shay J, Garvey M, Horrobin DF: Effects of linoleic and gamma-linolenic acids (efamol evening primrose oil) on fatty acid-binding proteins of rat liver. Mol Cell Biochem. 1990 Oct 15-Nov 8;98(1-2):177-82. doi: 10.1007/BF00231382. [PubMed:2176271 ]
Kinkaid AR, Wilton DC: A continuous fluorescence displacement assay for phospholipase A2 using albumin and medium chain phospholipid substrates. Anal Biochem. 1993 Jul;212(1):65-70. doi: 10.1006/abio.1993.1292. [PubMed:8368517 ]
Mingrone G, Greco AV, Capristo E, Benedetti G, Castagneto M, Gasbarrini G: An improved GLC method for a rapid, simultaneous analysis of both medium chain fatty acids and medium chain triglycerides in plasma. Clin Chim Acta. 1995 Sep 15;240(2):195-207. doi: 10.1016/0009-8981(95)06142-0. [PubMed:8548929 ]
Avrahami D, Shai Y: Conjugation of a magainin analogue with lipophilic acids controls hydrophobicity, solution assembly, and cell selectivity. Biochemistry. 2002 Feb 19;41(7):2254-63. doi: 10.1021/bi011549t. [PubMed:11841217 ]
Avrahami D, Shai Y: Bestowing antifungal and antibacterial activities by lipophilic acid conjugation to D,L-amino acid-containing antimicrobial peptides: a plausible mode of action. Biochemistry. 2003 Dec 23;42(50):14946-56. doi: 10.1021/bi035142v. [PubMed:14674771 ]
Mosley EE, Wright AL, McGuire MK, McGuire MA: trans Fatty acids in milk produced by women in the United States. Am J Clin Nutr. 2005 Dec;82(6):1292-7. doi: 10.1093/ajcn/82.6.1292. [PubMed:16332663 ]
Norbert W. Tietz (1990). Clinical Guide to Laboratory Tests, 2nd Ed. Norbert W. Tietz 1990. W B Saunders Co.

Showing metabocard for Undecanoic acid (MMDBc0033724)

MOL for #<Metabolite:0x00007fdb4cc5bbb8>

3D MOL for #<Metabolite:0x00007fdb4cc5bbb8>

3D SDF for #<Metabolite:0x00007fdb4cc5bbb8>

3D-SDF for #<Metabolite:0x00007fdb4cc5bbb8>

PDB for #<Metabolite:0x00007fdb4cc5bbb8>

3D PDB for #<Metabolite:0x00007fdb4cc5bbb8>

SMILES for #<Metabolite:0x00007fdb4cc5bbb8>

INCHI for #<Metabolite:0x00007fdb4cc5bbb8>

Structure for #<Metabolite:0x00007fdb4cc5bbb8>

3D Structure for #<Metabolite:0x00007fdb4cc5bbb8>