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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:14:44 UTC

Update Date

2023-02-21 17:26:46 UTC

HMDB ID

HMDB0038897

Secondary Accession Numbers

HMDB38897

Metabolite Identification

Common Name

(E)-2-(2-Octenyl)cyclopentanone

Description

(E)-2-(2-Octenyl)cyclopentanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety (E)-2-(2-Octenyl)cyclopentanone is a fatty, fruity, and green tasting compound. Based on a literature review very few articles have been published on (E)-2-(2-Octenyl)cyclopentanone.

Structure

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

HMDB0038897
     RDKit          3D
(E)-2-(2-Octenyl)cyclopentanone
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.5907   -0.4159   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.0973   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.1881    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.6952    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.1617    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.4824    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.1827    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3552    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5628    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5670   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.2745   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -0.1178    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.0610    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.3252    2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -0.4645   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    0.2885   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.4163   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.5735   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0968   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.7624    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.9297    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.7481    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7260    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2594   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.1614    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.4866    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.1807    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.4048    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.3595    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.5584    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.1388   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.5973   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3320   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.0205   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.5519    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.1808   -0.1152 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HMDB0038897
     RDKit          3D
(E)-2-(2-Octenyl)cyclopentanone
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.5907   -0.4159   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.0973   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.1881    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.6952    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.1617    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.4824    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.1827    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3552    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5628    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5670   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.2745   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -0.1178    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.0610    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.3252    2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -0.4645   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    0.2885   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.4163   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.5735   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0968   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.7624    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.9297    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.7481    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7260    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2594   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.1614    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.4866    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.1807    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.4048    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.3595    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.5584    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.1388   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.5973   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3320   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.0205   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.5519    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.1808   -0.1152 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.103  -1.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.564  -1.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.089  -0.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.336   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.583  -0.490   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.336   1.952   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.755   0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.421  -0.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.087   0.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.247  -0.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.581   0.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.915  -0.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.249   0.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.583  -0.490   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    1    4                                                       
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0038897
HETATM    1  C1  UNL     1      -5.591  -0.416  -1.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.178   0.097  -0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.941   0.188   0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.557   0.695   0.772  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.461  -0.162   0.213  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.164   0.482   0.556  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.702  -0.183   1.287  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.021   0.355   1.689  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.086  -0.563   1.130  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.927  -0.567  -0.396  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.101   0.275  -0.895  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.180  -0.118   0.094  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.454  -0.061   1.380  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.909   0.325   2.427  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.731  -0.464  -2.346  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.348   0.288  -0.860  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.661  -1.416  -0.805  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.465  -0.573  -1.483  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.090   1.097  -1.431  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.163  -0.762   1.037  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.663   0.930   0.932  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.476   1.748   0.446  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.388   0.726   1.888  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.551  -0.259  -0.907  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.500  -1.161   0.649  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.071   1.487   0.212  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.446  -1.181   1.617  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.168   1.405   1.365  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.084   0.359   2.806  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.001  -1.558   1.562  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.963  -0.139  -0.700  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.096  -1.597  -0.770  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.824   1.332  -0.752  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.371   0.021  -1.933  1.00  0.00           H  
HETATM   35  H21 UNL     1       6.058   0.552   0.058  1.00  0.00           H  
HETATM   36  H22 UNL     1       5.464  -1.181  -0.115  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   13   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   14
END

HMDB0038897
     RDKit          3D
(E)-2-(2-Octenyl)cyclopentanone
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.5907   -0.4159   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.0973   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.1881    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.6952    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.1617    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.4824    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.1827    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3552    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5628    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5670   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.2745   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -0.1178    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.0610    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.3252    2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -0.4645   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    0.2885   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.4163   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.5735   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0968   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.7624    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.9297    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.7481    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7260    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2594   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.1614    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.4866    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.1807    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.4048    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.3595    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.5584    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.1388   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.5973   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3320   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.0205   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.5519    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.1808   -0.1152 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FEMA 3889	HMDB

Chemical Formula

C₁₃H₂₂O

Average Molecular Weight

194.3132

Monoisotopic Molecular Weight

194.167065326

IUPAC Name

2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one

Traditional Name

2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one

CAS Registry Number

98314-98-8

SMILES

CCCCC\C=C\CC1CCCC1=O

InChI Identifier

InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+

InChI Key

QHEUOYOHVATZEB-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0038897)
Cell membrane (HMDB: HMDB0038897)

Source

Exogenous

Exogenous (HMDB: HMDB0038897)

Food

Food (HMDB: HMDB0038897)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038897)

Biological role

Nutrient (HMDB: HMDB0038897)

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	0.0054 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.34	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.54 m³·mol⁻¹	ChemAxon
Polarizability	24.81 Å³	ChemAxon
Number of Rings	1	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]+	150.079	31661259
DarkChem	[M-H]-	146.488	31661259
DeepCCS	[M+H]+	151.1	30932474
DeepCCS	[M-H]-	147.086	30932474
DeepCCS	[M-2H]-	184.674	30932474
DeepCCS	[M+Na]+	160.338	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	145.4	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	155.1	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.15 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3844 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2506.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	606.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	389.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	828.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	681.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1769.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	531.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1562.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	547.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	484.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	546.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-(2-Octenyl)cyclopentanone	CCCCC\C=C\CC1CCCC1=O	1996.8	Standard polar	33892256
(E)-2-(2-Octenyl)cyclopentanone	CCCCC\C=C\CC1CCCC1=O	1541.3	Standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone	CCCCC\C=C\CC1CCCC1=O	1540.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #1	CCCCC/C=C/CC1=C(O[Si](C)(C)C)CCC1	1679.7	Semi standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #1	CCCCC/C=C/CC1=C(O[Si](C)(C)C)CCC1	1696.8	Standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #2	CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C	1631.7	Semi standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #2	CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C	1692.1	Standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #1	CCCCC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1	1913.9	Semi standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #1	CCCCC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1	1863.4	Standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #2	CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C(C)(C)C	1878.4	Semi standard non polar	33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #2	CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C(C)(C)C	1821.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-6900000000-a89f7b88d4b6079fa314	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 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 - (E)-2-(2-Octenyl)cyclopentanone 10V, Positive-QTOF	splash10-0002-1900000000-ea9c8b67dffe6b35092c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Positive-QTOF	splash10-006t-7900000000-e6204d924a367f8b4be1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Positive-QTOF	splash10-052f-9200000000-b2dfdde8842190b4eff7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Negative-QTOF	splash10-0006-0900000000-5c6365df1cfceec604b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Negative-QTOF	splash10-0006-1900000000-a910a6aeef1a16636f6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Negative-QTOF	splash10-001l-9500000000-88b34e1475f7d193b9d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Positive-QTOF	splash10-0aor-9000000000-032add408e5f066940d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Positive-QTOF	splash10-0a4l-9000000000-022cf710729e82c22050	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Positive-QTOF	splash10-0aou-9100000000-0904ad7913808ce4d19f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Negative-QTOF	splash10-0006-0900000000-f4ac9f2710ef63610b81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Negative-QTOF	splash10-0006-0900000000-623de834eefdae69dc7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Negative-QTOF	splash10-00y1-9600000000-8dc6b2b47ee08c02ad68	2021-09-24	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

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

FDB018360

KNApSAcK ID

Not Available

Chemspider ID

4519311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5367848

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (E)-2-(2-Octenyl)cyclopentanone (HMDB0038897)

MOL for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

3D MOL for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

3D SDF for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

3D-SDF for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

PDB for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

3D PDB for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

SMILES for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

INCHI for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

Structure for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

3D Structure for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra