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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:39 UTC

Update Date

2023-02-21 17:25:48 UTC

HMDB ID

HMDB0037305

Secondary Accession Numbers

HMDB37305

Metabolite Identification

Common Name

Methyl 9-undecenoate

Description

Methyl 9-undecenoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 9-undecenoate.

Structure

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

HMDB0037305
     RDKit          3D
Methyl 9-undecenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5488    0.6935   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.4995   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.6740   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.0526    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.0172    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.0511    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.4951   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.2614   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.7801   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.5610   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.7444   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -1.2944    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.5824    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.3341    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.2255   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.5489   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.9500   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.3233    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -1.4731   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.9156    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.5219   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.5256    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.4805    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.7389   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6446    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -0.2325   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    1.3581   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.4420    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -1.0722    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4270   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.0953   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.8609   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.4870   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    2.3758    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.4483    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.9750    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0037305
     RDKit          3D
Methyl 9-undecenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5488    0.6935   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.4995   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.6740   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.0526    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.0172    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.0511    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.4951   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.2614   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.7801   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.5610   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.7444   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -1.2944    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.5824    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.3341    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.2255   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.5489   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.9500   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.3233    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -1.4731   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.9156    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.5219   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.5256    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.4805    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.7389   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6446    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -0.2325   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    1.3581   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.4420    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -1.0722    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4270   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.0953   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.8609   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.4870   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    2.3758    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.4483    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.9750    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0     -11.165  -8.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.831  -7.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.498  -8.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.164  -7.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.830  -8.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.497  -7.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.163  -8.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829  -7.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.496  -8.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.838  -7.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.172  -8.195   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.505  -7.425   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.172  -9.735   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.839  -8.195   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   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0037305
HETATM    1  C1  UNL     1       5.549   0.694  -0.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.189   0.499  -0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.595  -0.674  -0.082  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.293  -1.053   0.475  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.444  -0.017   1.088  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.899   1.051   0.210  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.022   0.495  -0.904  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.153  -0.261  -0.265  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.978  -0.780  -1.397  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.190  -1.561  -0.993  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.118  -0.744  -0.185  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.176  -1.294   0.274  1.00  0.00           O  
HETATM   13  O2  UNL     1      -3.959   0.582   0.134  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.859   1.334   0.904  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.164  -0.226  -0.620  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.013   1.549  -0.182  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.465   0.950  -1.766  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.709   1.323   0.436  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.194  -1.473  -0.601  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.391  -1.916   1.203  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.702  -1.522  -0.382  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.106   0.526   1.840  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.645  -0.481   1.727  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.639   1.739  -0.157  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.184   1.645   0.871  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.549  -0.232  -1.536  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.369   1.358  -1.479  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.668   0.442   0.411  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.764  -1.072   0.385  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.356  -1.427  -2.046  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.311   0.095  -2.028  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.737  -1.861  -1.909  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.878  -2.487  -0.434  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.434   2.376   0.963  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.858   1.448   0.430  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.944   0.975   1.945  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4   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   12   13
CONECT   13   14
CONECT   14   34   35   36
END

HMDB0037305
     RDKit          3D
Methyl 9-undecenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5488    0.6935   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.4995   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.6740   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.0526    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.0172    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.0511    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.4951   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.2614   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.7801   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.5610   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.7444   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -1.2944    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.5824    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.3341    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.2255   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.5489   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.9500   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.3233    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -1.4731   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.9156    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.5219   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.5256    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.4805    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.7389   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6446    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -0.2325   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    1.3581   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.4420    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -1.0722    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4270   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.0953   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.8609   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.4870   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    2.3758    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.4483    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.9750    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 9-undecenoic acid	Generator
FEMA 2750	HMDB
Methyl (9E)-undec-9-enoic acid	Generator

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

methyl (9E)-undec-9-enoate

Traditional Name

methyl (9E)-undec-9-enoate

CAS Registry Number

37973-85-6

SMILES

COC(=O)CCCCCCC\C=C\C

InChI Identifier

InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+

InChI Key

RHRCWCJKYPOGNT-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037305)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037305)

Source

Endogenous

Endogenous (HMDB: HMDB0037305)

Animal

Animal (HMDB: HMDB0037305)

Exogenous

Food

Food (HMDB: HMDB0037305)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037305)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037305)

Cellular process

Cell signaling (HMDB: HMDB0037305)

Biochemical process

Lipid transport (HMDB: HMDB0037305)

Role

Biological role

Energy storage (HMDB: HMDB0037305)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037305)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037305)

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
Water Solubility	0.0085 g/L	ALOGPS
logP	4.81	ALOGPS
logP	3.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	59.96 m³·mol⁻¹	ChemAxon
Polarizability	25.25 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]+	152.358	31661259
DarkChem	[M-H]-	150.013	31661259
DeepCCS	[M+H]+	152.298	30932474
DeepCCS	[M-H]-	148.75	30932474
DeepCCS	[M-2H]-	185.963	30932474
DeepCCS	[M+Na]+	161.574	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	148.8	32859911
AllCCS	[M+NH4]+	156.0	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 9-undecenoate	COC(=O)CCCCCCC\C=C\C	1731.6	Standard polar	33892256
Methyl 9-undecenoate	COC(=O)CCCCCCC\C=C\C	1389.6	Standard non polar	33892256
Methyl 9-undecenoate	COC(=O)CCCCCCC\C=C\C	1464.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 9-undecenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9500000000-7e051fb9f17f214dfe00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 9-undecenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 9-undecenoate 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 - Methyl 9-undecenoate 10V, Positive-QTOF	splash10-00kb-0900000000-1fa0b0dc0a5d36301e2a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 20V, Positive-QTOF	splash10-00mk-4900000000-2f663af667681569de03	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 40V, Positive-QTOF	splash10-05nf-9100000000-a8cd323075fd9c1726c3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 10V, Negative-QTOF	splash10-0002-0900000000-c6091dfbc68a804eeb5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 20V, Negative-QTOF	splash10-00kb-1900000000-bbd90a5deb88e14d3cdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 40V, Negative-QTOF	splash10-052f-9400000000-801b2f73d664aa6ce646	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 10V, Positive-QTOF	splash10-000t-9400000000-29819b6d44379f5222c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 20V, Positive-QTOF	splash10-0api-9000000000-6666b33494f68f962c5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 40V, Positive-QTOF	splash10-0aou-9000000000-03d61033ea08ae08f384	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 10V, Negative-QTOF	splash10-014j-0900000000-1e5c9b89b1ac5444ed92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 20V, Negative-QTOF	splash10-014i-1900000000-d87a65d3086a7a613a7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 9-undecenoate 40V, Negative-QTOF	splash10-01bc-9500000000-f2f7b4d4a14381501e2a	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

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

FDB016324

KNApSAcK ID

Not Available

Chemspider ID

4940589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11745625

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl 9-undecenoate (HMDB0037305)

MOL for HMDB0037305 (Methyl 9-undecenoate)

3D MOL for HMDB0037305 (Methyl 9-undecenoate)

3D SDF for HMDB0037305 (Methyl 9-undecenoate)

3D-SDF for HMDB0037305 (Methyl 9-undecenoate)

PDB for HMDB0037305 (Methyl 9-undecenoate)

3D PDB for HMDB0037305 (Methyl 9-undecenoate)

SMILES for HMDB0037305 (Methyl 9-undecenoate)

INCHI for HMDB0037305 (Methyl 9-undecenoate)

Structure for HMDB0037305 (Methyl 9-undecenoate)

3D Structure for HMDB0037305 (Methyl 9-undecenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra