MiMeDB: Showing metabocard for Undecanol (MMDBc0033725)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:34 UTC

Update Date

2024-04-30 20:15:56 UTC

Metabolite ID

MMDBc0033725

Metabolite Identification

Common Name

Undecanol

Description

1-Undecanol, also known as N-undecyl alcohol or undecan-1-ol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-undecanol is considered to be a fatty alcohol lipid molecule. 1-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0013113
     RDKit          3D
1-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8479    0.9896   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -0.1519    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.1183    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.3435    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.1948    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.3160    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.9904    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.0663    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4962    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.5812    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.7763   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.4620   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.7637   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.6064   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    1.4178   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.6283    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.2908    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -2.0052    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.4123   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.0165    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5440   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0525    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.6682   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.0251    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.5500   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8070    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.3928   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.8642   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.4993    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.8872   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.3267    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.1654    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8960    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.5540   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.2403   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.5153   -1.9949 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END

HMDB0013113
     RDKit          3D
1-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8479    0.9896   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -0.1519    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.1183    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.3435    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.1948    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.3160    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.9904    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.0663    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4962    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.5812    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.7763   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.4620   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.7637   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.6064   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    1.4178   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.6283    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.2908    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -2.0052    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.4123   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.0165    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5440   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0525    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.6682   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.0251    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.5500   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8070    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.3928   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.8642   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.4993    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.8872   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.3267    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.1654    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8960    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.5540   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.2403   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.5153   -1.9949 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  O   UNK     0       3.310  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.078  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.692  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.692  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.924  -2.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.310  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.310  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.924   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.924   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.692   2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.692   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.692   0.384   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0013113
HETATM    1  C1  UNL     1       4.848   0.990  -0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.983  -0.152   0.522  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.847  -1.118   0.214  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.565  -0.344   0.392  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.341  -1.195   0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.153  -0.316   0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.162  -0.990   0.092  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.246   0.066   0.356  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.617  -0.496   0.155  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.635   0.581   0.434  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.503   1.776  -0.456  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.646   1.462  -1.795  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.135   1.764  -0.093  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.421   0.606  -1.429  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.839   1.418  -0.723  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.963  -0.628   0.497  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.741   0.291   1.524  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.868  -2.005   0.842  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.923  -1.412  -0.866  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.492  -0.016   1.452  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.505   0.544  -0.235  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.350  -2.053   0.848  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.371  -1.668  -0.882  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.169   0.025   1.387  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.231   0.550  -0.341  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.364  -1.807   0.805  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.275  -1.393  -0.924  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.036   0.864  -0.395  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.095   0.499   1.356  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.738  -0.887  -0.876  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.796  -1.327   0.875  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.670   0.165   0.414  1.00  0.00           H  
HETATM   33  H21 UNL     1      -4.472   0.896   1.495  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.271   2.554  -0.170  1.00  0.00           H  
HETATM   35  H23 UNL     1      -3.511   2.240  -0.316  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.709   0.515  -1.995  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   36
END

HMDB0013113
     RDKit          3D
1-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8479    0.9896   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -0.1519    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.1183    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.3435    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.1948    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.3160    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.9904    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.0663    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4962    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.5812    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.7763   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.4620   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.7637   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.6064   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    1.4178   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.6283    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.2908    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -2.0052    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.4123   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.0165    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5440   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0525    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.6682   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.0251    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.5500   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8070    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.3928   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.8642   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.4993    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.8872   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.3267    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.1654    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8960    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.5540   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.2403   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.5153   -1.9949 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END

Synonyms

Value	Source
Hendecanoic alcohol	ChEBI
N-Hendecylenic alcohol	ChEBI
N-Undecyl alcohol	ChEBI
Undecan-1-ol	ChEBI
Undecyl alcohol	ChEBI
1-Hendecanol	HMDB
1-Undecyl alcohol	HMDB
Alcohol c-11	HMDB
Alcohol C11	HMDB
C11 Alcohol	HMDB
Decyl carbinol	HMDB
Dlcohol c-11 undecylic	HMDB
Fatty alcohol(C11)	HMDB
Hendecanol	HMDB
Hendecyl alcohol	HMDB
N-Undecan-1-ol	HMDB
N-Undecanol	HMDB
Neodol 1	HMDB
Neoflex 11	HMDB
Pri-N-undecyl alcohol	HMDB
Tip-nip	HMDB
UMQ	HMDB
UNA	HMDB
Undecanol-(1)	HMDB

Molecular Formula

C₁₁H₂₄O

Average Mass

172.3077

Monoisotopic Mass

172.18271539

IUPAC Name

undecan-1-ol

Traditional Name

undecanol

CAS Registry Number

112-42-5

SMILES

CCCCCCCCCCCO

InChI Identifier

InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

InChI Key

KJIOQYGWTQBHNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:87499 )
fatty alcohol (CHEBI:87499 )
Fatty alcohols (LMFA05000144 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.83	ALOGPS
logP	3.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	54.34 m³·mol⁻¹	ChemAxon
Polarizability	23.74 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 - EI-B (Non-derivatized)	splash10-0a4l-9000000000-7e5203a4c36f0f292fbf	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-a674e00407a29d9f0246	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-20374066c5383835f838	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-7e5203a4c36f0f292fbf	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-a674e00407a29d9f0246	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-20374066c5383835f838	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w1-9300000000-637e09ce634220d50bc6	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9310000000-6b216fc35c8f2a25e9c3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0900000000-8ebeeb6969498275eacc	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-7c23974882f2ff7bf9b7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-9777b968953b0fa7040c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-b09a5b215289c958a646	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-e1392129917c2f794c33	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-30f040bbc0f5cc2adcf3	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-5ba8abcfca58b4289f2a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4be1565d7d285ae7e142	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9300000000-57ab5b37047eedc6f2c7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9100000000-f1f929d2dcecb1486a99	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-f85138510f67712bf1bc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-b4a14c511d1518a416df	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-a4908a99a95a5a1b998b	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

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
MMDBp0193097	Alkyldihydroxyacetonephosphate synthase, peroxisomal	Unknown	O00116	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Egg	Gallus gallus	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0013113

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002917

KNApSAcK ID

C00019556

Chemspider ID

7892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Undecanol

METLIN ID

Not Available

PubChem Compound

8184

PDB ID

Not Available

ChEBI ID

87499

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Undecanol (MMDBc0033725)

MOL for #<Metabolite:0x00005634c2c52d88>

3D MOL for #<Metabolite:0x00005634c2c52d88>

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3D PDB for #<Metabolite:0x00005634c2c52d88>

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Structure for #<Metabolite:0x00005634c2c52d88>

3D Structure for #<Metabolite:0x00005634c2c52d88>