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enzymes (5) Show 5 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:20:03 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013113

Secondary Accession Numbers

HMDB13113

Metabolite Identification

Common Name

1-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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₁H₂₄O

Average Molecular Weight

172.3077

Monoisotopic Molecular Weight

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 )

Ontology

Disposition

Biological location

Cellular substructure

Extracellular

Source

Exogenous

Food

Cereals and cereal products

Cereal products

Breakfast cereal

Fruits

Citrus

Mandarin orange (Clementine, Tangerine)

Berries

Eggs

Eggs

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	19 °C	Not Available
Boiling Point	146.00 °C. @ 30.00 mm Hg	The Good Scents Company Information System
Water Solubility	43.04 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.405 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.092	31661259
DarkChem	[M-H]-	141.56	31661259
DeepCCS	[M+H]+	147.309	30932474
DeepCCS	[M-H]-	144.227	30932474
DeepCCS	[M-2H]-	181.04	30932474
DeepCCS	[M+Na]+	156.487	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Undecanol	CCCCCCCCCCCO	1860.6	Standard polar	33892256
1-Undecanol	CCCCCCCCCCCO	1370.7	Standard non polar	33892256
1-Undecanol	CCCCCCCCCCCO	1374.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Undecanol,1TMS,isomer #1	CCCCCCCCCCCO[Si](C)(C)C	1476.3	Semi standard non polar	33892256
1-Undecanol,1TBDMS,isomer #1	CCCCCCCCCCCO[Si](C)(C)C(C)(C)C	1688.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-7e5203a4c36f0f292fbf	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-a674e00407a29d9f0246	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)	splash10-052f-9000000000-20374066c5383835f838	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-7e5203a4c36f0f292fbf	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-a674e00407a29d9f0246	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)	splash10-052f-9000000000-20374066c5383835f838	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Undecanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w1-9300000000-637e09ce634220d50bc6	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Undecanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9310000000-6b216fc35c8f2a25e9c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Undecanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-a4908a99a95a5a1b998b	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 10V, Positive-QTOF	splash10-0ab9-0900000000-8ebeeb6969498275eacc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 20V, Positive-QTOF	splash10-0a4i-4900000000-7c23974882f2ff7bf9b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 40V, Positive-QTOF	splash10-052f-9100000000-9777b968953b0fa7040c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 10V, Negative-QTOF	splash10-00di-0900000000-b09a5b215289c958a646	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 20V, Negative-QTOF	splash10-00di-0900000000-e1392129917c2f794c33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 40V, Negative-QTOF	splash10-0006-9600000000-30f040bbc0f5cc2adcf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 10V, Negative-QTOF	splash10-00di-0900000000-5ba8abcfca58b4289f2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 20V, Negative-QTOF	splash10-00di-0900000000-4be1565d7d285ae7e142	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 40V, Negative-QTOF	splash10-05fu-9300000000-57ab5b37047eedc6f2c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 10V, Positive-QTOF	splash10-05fr-9100000000-f1f929d2dcecb1486a99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 20V, Positive-QTOF	splash10-0a4l-9000000000-f85138510f67712bf1bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Undecanol 40V, Positive-QTOF	splash10-052f-9000000000-b4a14c511d1518a416df	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1022111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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.

Enzymes

Enzyme Details

1. Alkyldihydroxyacetonephosphate synthase, peroxisomal

General function:: Involved in catalytic activity
Specific function:: 1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion
Gene Name:: AGPS
Uniprot ID:: O00116
Molecular weight:: 72911.2

Enzyme Details

2. Fatty acyl-CoA reductase 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of saturated fatty acyl-CoA with chain length C16 or C18 to fatty alcohols.
Gene Name:: FAR1
Uniprot ID:: Q8WVX9
Molecular weight:: 59356.25

Enzyme Details

3. Fatty acyl-CoA reductase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of fatty acyl-CoA to fatty alcohols. The preferred substrates are C16, C18, C18:1 and C18:2 but low activity can be observed with C10-C14 substrates.
Gene Name:: FAR2
Uniprot ID:: Q96K12
Molecular weight:: 59437.92

Enzyme Details

4. Acyl-CoA wax alcohol acyltransferase 1

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has a preference for arachidyl alcohol as well as decyl alcohol, demonstrating its relatively poor activity using saturated long chain alcohols (C16, C18, and C20).
Gene Name:: AWAT1
Uniprot ID:: Q58HT5
Molecular weight:: 37758.815

Enzyme Details

5. Acyl-CoA wax alcohol acyltransferase 2

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has no activity using decyl alcohol and significantly prefers the C16 and C18 alcohols. May also have 2-acylglycerol O-acyltransferase (MGAT) and acyl-CoA:retinol acyltransferase (ARAT) activities, to catalyze the synthesis of diacylglycerols and retinyl esters; however this activity is unclear in vivo.
Gene Name:: AWAT2
Uniprot ID:: Q6E213
Molecular weight:: 38093.25

Showing metabocard for 1-Undecanol (HMDB0013113)

MOL for HMDB0013113 (1-Undecanol)

3D MOL for HMDB0013113 (1-Undecanol)

3D SDF for HMDB0013113 (1-Undecanol)

3D-SDF for HMDB0013113 (1-Undecanol)

PDB for HMDB0013113 (1-Undecanol)

3D PDB for HMDB0013113 (1-Undecanol)

SMILES for HMDB0013113 (1-Undecanol)

INCHI for HMDB0013113 (1-Undecanol)

Structure for HMDB0013113 (1-Undecanol)

3D Structure for HMDB0013113 (1-Undecanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes