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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:17 UTC

Update Date

2023-02-21 17:18:51 UTC

HMDB ID

HMDB0029585

Secondary Accession Numbers

HMDB29585

Metabolite Identification

Common Name

Methyl 10-undecenoate

Description

Methyl 10-undecenoate, also known as methyl 10-undecanoic acid, 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 significant number of articles have been published on Methyl 10-undecenoate.

Structure

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

HMDB0029585
     RDKit          3D
Methyl 10-undecenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.0589   -0.5247    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.2556    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    0.2849   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.1926   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.4558   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.5015    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.1739   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.4704   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.9504   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.9886    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.3295    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.9245    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.0124    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -0.3351    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.1535    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -0.5556    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.8476    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -0.2914   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.3323   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.3134   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.1351   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -0.1455   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.5052   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.4472    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    1.2313    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.2204   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    1.2702    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.4216   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.0085   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.4611   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.5208   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.0672    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.5409    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.6596    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.9553    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.3055    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
  1 15  1  0
  1 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0029585
     RDKit          3D
Methyl 10-undecenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.0589   -0.5247    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.2556    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    0.2849   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.1926   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.4558   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.5015    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.1739   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.4704   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.9504   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.9886    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.3295    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.9245    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.0124    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -0.3351    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.1535    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -0.5556    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.8476    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -0.2914   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.3323   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.3134   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.1351   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -0.1455   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.5052   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.4472    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    1.2313    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.2204   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    1.2702    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.4216   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.0085   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.4611   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.5208   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.0672    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.5409    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.6596    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.9553    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.3055    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
  1 15  1  0
  1 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.887   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    2   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0029585
HETATM    1  C1  UNL     1      -5.059  -0.525   1.300  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.156   0.256   0.647  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.070   0.285  -0.797  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.872  -0.193  -1.496  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.556   0.456  -1.325  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.929   0.502   0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.446   1.174  -0.080  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.403   0.470  -0.977  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.592  -0.950  -0.463  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.146  -0.989   0.939  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.468  -0.329   1.033  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.521   0.924   1.112  1.00  0.00           O  
HETATM   13  O2  UNL     1       4.677  -1.012   1.040  1.00  0.00           O  
HETATM   14  C12 UNL     1       5.928  -0.335   1.132  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.748  -1.154   0.748  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.132  -0.556   2.378  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.546   0.848   1.292  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.975  -0.291  -1.186  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.300   1.332  -1.194  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.723  -1.313  -1.380  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.090  -0.135  -2.626  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.844  -0.146  -1.992  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.566   1.505  -1.744  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.905  -0.447   0.548  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.500   1.231   0.656  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.220   2.220  -0.421  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.803   1.270   0.954  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.036   0.422  -2.011  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.398   1.008  -0.934  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.622  -1.461  -0.452  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.278  -1.521  -1.125  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.197  -2.067   1.217  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.419  -0.541   1.646  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.829   0.660   1.575  1.00  0.00           H  
HETATM   35  H21 UNL     1       6.551  -0.955   1.813  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.434  -0.305   0.160  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   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   12   13
CONECT   13   14
CONECT   14   34   35   36
END

HMDB0029585
     RDKit          3D
Methyl 10-undecenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.0589   -0.5247    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.2556    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    0.2849   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.1926   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.4558   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.5015    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.1739   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.4704   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.9504   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.9886    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.3295    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.9245    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.0124    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -0.3351    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.1535    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -0.5556    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.8476    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -0.2914   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.3323   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.3134   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.1351   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -0.1455   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.5052   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.4472    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    1.2313    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.2204   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    1.2702    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.4216   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.0085   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.4611   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.5208   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.0672    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.5409    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.6596    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.9553    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.3055    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
  1 15  1  0
  1 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
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Undecylenic acid methyl ester	ChEBI
Methyl 10-undecanoate	ChEBI
10-Undecylenate methyl ester	Generator
Methyl 10-undecanoic acid	Generator
Methyl 10-undecenoic acid	Generator
10-Hendecenoic acid, methyl ester	HMDB
10-Undecenoic acid methyl ester	HMDB
10-Undecenoic acid, methyl ester	HMDB
Methyl 10-undecenate	HMDB
Methyl ester OF 10-undecenoic acid	HMDB
Methyl undecenate	HMDB
Methyl undecenoate	HMDB
Undecenoic acid, methyl ester	HMDB
Undecylenic acid methyl ester	HMDB
Undecylenic acid, methyl ester	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

methyl undec-10-enoate

Traditional Name

methyl undec-10-enoate

CAS Registry Number

111-81-9

SMILES

COC(=O)CCCCCCCCC=C

InChI Identifier

InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3

InChI Key

KISVAASFGZJBCY-UHFFFAOYSA-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

fatty acid methyl ester (CHEBI:87493 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029585)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029585)

Source

Endogenous

Endogenous (HMDB: HMDB0029585)

Animal

Animal (HMDB: HMDB0029585)

Exogenous

Food

Food (HMDB: HMDB0029585)

Exogenous (HMDB: HMDB0029585)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029585)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029585)

Lipid metabolism pathway (HMDB: HMDB0029585)

Cellular process

Cell signaling (HMDB: HMDB0029585)

Biochemical process

Lipid transport (HMDB: HMDB0029585)

Role

Biological role

Energy source (HMDB: HMDB0029585)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029585)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0029585)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	27.5 °C	Not Available
Boiling Point	245.00 to 248.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	4.453 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.88	ChemAxon
logS	-4.8	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	10	ChemAxon
Refractivity	58.89 m³·mol⁻¹	ChemAxon
Polarizability	24.95 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]+	149.83	31661259
DarkChem	[M-H]-	149.596	31661259
DeepCCS	[M+H]+	153.641	30932474
DeepCCS	[M-H]-	150.857	30932474
DeepCCS	[M-2H]-	186.733	30932474
DeepCCS	[M+Na]+	162.27	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	154.9	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 10-undecenoate	COC(=O)CCCCCCCCC=C	1717.5	Standard polar	33892256
Methyl 10-undecenoate	COC(=O)CCCCCCCCC=C	1363.1	Standard non polar	33892256
Methyl 10-undecenoate	COC(=O)CCCCCCCCC=C	1441.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-00m0-9200000000-050afee53e08a93ecb26	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-0abc-9200000000-f1efe8e848066cb630a9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-00dj-9300000000-e0116ed5dfa3afdc94a4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-05fu-9100000000-487cec931827f3f1b724	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-00m1-9400000000-2ff1bcc56e21d64920aa	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-05fu-9100000000-e91d6f18ada053603952	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-00m0-9200000000-050afee53e08a93ecb26	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-0abc-9200000000-f1efe8e848066cb630a9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-00dj-9300000000-e0116ed5dfa3afdc94a4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-05fu-9100000000-487cec931827f3f1b724	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-00m1-9400000000-2ff1bcc56e21d64920aa	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)	splash10-05fu-9100000000-e91d6f18ada053603952	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 10-undecenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0as3-9500000000-f8c41f6981c790e7e958	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 10-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 10-undecenoate 10V, Positive-QTOF	splash10-00kb-0900000000-6b22d982166dcd90f14f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Positive-QTOF	splash10-017j-4900000000-7563d96539444f42e053	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Positive-QTOF	splash10-05nf-9100000000-7da463380284b6068789	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 10V, Negative-QTOF	splash10-0002-0900000000-0a720c3fc9d2123611d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Negative-QTOF	splash10-00kb-1900000000-1f0d99bf0a06120b4626	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Negative-QTOF	splash10-052f-9400000000-c0bf24509951fd87f189	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 10V, Positive-QTOF	splash10-000t-9500000000-a4f14f2ffa1fd00dac0c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Positive-QTOF	splash10-0api-9000000000-c8fc86eae09caecfaba1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Positive-QTOF	splash10-0aou-9000000000-e401221d2a9b1fc91a72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 10V, Negative-QTOF	splash10-014j-0900000000-4d95b098c2f2afea6306	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Negative-QTOF	splash10-014i-1900000000-d87a65d3086a7a613a7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Negative-QTOF	splash10-01bc-9500000000-501ce6141af3116259b1	2021-09-25	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB000744

KNApSAcK ID

Not Available

Chemspider ID

7846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8138

PDB ID

Not Available

ChEBI ID

87493

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019631

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 10-undecenoate (HMDB0029585)

MOL for HMDB0029585 (Methyl 10-undecenoate)

3D MOL for HMDB0029585 (Methyl 10-undecenoate)

3D SDF for HMDB0029585 (Methyl 10-undecenoate)

3D-SDF for HMDB0029585 (Methyl 10-undecenoate)

PDB for HMDB0029585 (Methyl 10-undecenoate)

3D PDB for HMDB0029585 (Methyl 10-undecenoate)

SMILES for HMDB0029585 (Methyl 10-undecenoate)

INCHI for HMDB0029585 (Methyl 10-undecenoate)

Structure for HMDB0029585 (Methyl 10-undecenoate)

3D Structure for HMDB0029585 (Methyl 10-undecenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra