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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:52 UTC

Update Date

2023-02-21 17:21:11 UTC

HMDB ID

HMDB0031692

Secondary Accession Numbers

HMDB31692

Metabolite Identification

Common Name

cis-3-Hexenyl trans-4-hexenoate

Description

cis-3-Hexenyl trans-4-hexenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on cis-3-Hexenyl trans-4-hexenoate.

Structure

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

HMDB0031692
     RDKit          3D
cis-3-Hexenyl trans-4-hexenoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.7459    0.3637    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -0.2538    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.2135   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.4372   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    0.4746   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3454   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.2397    0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -0.0509   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.7769   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.6333   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    0.7488    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.1144   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    0.2053   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    0.0899    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    1.3408   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    0.4750    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -0.3488   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.1303    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.0966   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.6883   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.3499    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.8081    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.3313   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.4472   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -1.8591   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.9519    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.3834   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    1.5028    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.1884    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.7834   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.7037   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.1831    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.9459    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    0.7853    1.6236 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 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
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0031692
     RDKit          3D
cis-3-Hexenyl trans-4-hexenoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.7459    0.3637    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -0.2538    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.2135   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.4372   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    0.4746   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3454   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.2397    0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -0.0509   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.7769   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.6333   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    0.7488    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.1144   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    0.2053   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    0.0899    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    1.3408   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    0.4750    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -0.3488   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.1303    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.0966   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.6883   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.3499    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.8081    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.3313   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.4472   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -1.8591   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.9519    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.3834   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    1.5028    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.1884    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.7834   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.7037   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.1831    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.9459    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    0.7853    1.6236 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 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
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  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      11.646  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.312  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0031692
HETATM    1  C1  UNL     1       6.746   0.364   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.391  -0.254   0.221  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.436   0.214  -0.547  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.117  -0.437  -0.578  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.984   0.475  -0.159  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.735  -0.345  -0.251  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.575  -1.240   0.610  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.140  -0.051  -1.275  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.326  -0.777  -1.413  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.256  -0.633  -0.236  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.667   0.749   0.015  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.926   1.114  -0.028  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.019   0.205  -0.324  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.033   0.090   0.795  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.760   1.341  -0.245  1.00  0.00           H  
HETATM   16  H2  UNL     1       7.025   0.475   1.370  1.00  0.00           H  
HETATM   17  H3  UNL     1       7.449  -0.349  -0.202  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.209  -1.130   0.842  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.684   1.097  -1.147  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.911  -0.688  -1.659  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.137  -1.350   0.033  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.130   0.808   0.875  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.963   1.331  -0.833  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.837  -0.447  -2.348  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.026  -1.859  -1.507  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.672  -0.952   0.686  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.028  -1.383  -0.332  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.869   1.503   0.248  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.172   2.188   0.174  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.812  -0.783  -0.691  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.604   0.704  -1.173  1.00  0.00           H  
HETATM   32  H18 UNL     1      -7.057   0.183   0.420  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.964  -0.946   1.234  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.844   0.785   1.624  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    7    8
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   30   31
CONECT   14   32   33   34
END

HMDB0031692
     RDKit          3D
cis-3-Hexenyl trans-4-hexenoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.7459    0.3637    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -0.2538    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.2135   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.4372   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    0.4746   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3454   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.2397    0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -0.0509   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.7769   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.6333   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    0.7488    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.1144   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    0.2053   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    0.0899    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    1.3408   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    0.4750    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -0.3488   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.1303    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.0966   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.6883   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.3499    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.8081    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.3313   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.4472   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -1.8591   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.9519    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.3834   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    1.5028    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.1884    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.7834   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.7037   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.1831    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.9459    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    0.7853    1.6236 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 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
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-3-Hexenyl trans-4-hexenoic acid	Generator
(3Z)-Hex-3-en-1-yl (4E)-hex-4-enoic acid	HMDB

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

(3Z)-hex-3-en-1-yl (4E)-hex-4-enoate

Traditional Name

(3Z)-hex-3-en-1-yl (4E)-hex-4-enoate

CAS Registry Number

74638-19-0

SMILES

CC\C=C/CCOC(=O)CC\C=C\C

InChI Identifier

InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h4-7H,3,8-11H2,1-2H3/b6-4+,7-5-

InChI Key

WGKGNHCLNHFGQO-GUBXDBFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid 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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031692)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031692)

Source

Endogenous

Endogenous (HMDB: HMDB0031692)

Plant

Plant (HMDB: HMDB0031692)

Animal

Animal (HMDB: HMDB0031692)

Exogenous

Food

Food (HMDB: HMDB0031692)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031692)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031692)

Lipid metabolism pathway (HMDB: HMDB0031692)

Cellular process

Cell signaling (HMDB: HMDB0031692)

Biochemical process

Lipid transport (HMDB: HMDB0031692)

Role

Biological role

Energy source (HMDB: HMDB0031692)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031692)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	225.00 to 226.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	8.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.650 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	4	ALOGPS
logP	3.45	ChemAxon
logS	-3.7	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	8	ChemAxon
Refractivity	61.15 m³·mol⁻¹	ChemAxon
Polarizability	23.73 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]+	149.654	31661259
DarkChem	[M-H]-	144.812	31661259
DeepCCS	[M+H]+	151.07	30932474
DeepCCS	[M-H]-	148.103	30932474
DeepCCS	[M-2H]-	184.612	30932474
DeepCCS	[M+Na]+	160.188	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	154.3	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-3-Hexenyl trans-4-hexenoate	CC\C=C/CCOC(=O)CC\C=C\C	1744.8	Standard polar	33892256
cis-3-Hexenyl trans-4-hexenoate	CC\C=C/CCOC(=O)CC\C=C\C	1335.3	Standard non polar	33892256
cis-3-Hexenyl trans-4-hexenoate	CC\C=C/CCOC(=O)CC\C=C\C	1424.5	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 - cis-3-Hexenyl trans-4-hexenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-015a-9100000000-84eeade7ced1b68d7784	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 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 - cis-3-Hexenyl trans-4-hexenoate 10V, Positive-QTOF	splash10-0002-6900000000-fd30c9f2d68786a08667	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 20V, Positive-QTOF	splash10-001j-9200000000-11f4d79ca498b8ca68d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 40V, Positive-QTOF	splash10-0f7o-9000000000-909fe15edbf07d89979c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 10V, Negative-QTOF	splash10-0002-7900000000-ef498befd1524e896993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 20V, Negative-QTOF	splash10-01ot-9700000000-8e30e500b67e57afd735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 40V, Negative-QTOF	splash10-07be-9100000000-d32f9ad9b1bc509e2ddf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 10V, Negative-QTOF	splash10-0002-3900000000-df0b747b5a58e239cdb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 20V, Negative-QTOF	splash10-01ot-9700000000-f07097c04d7cf1d8851c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 40V, Negative-QTOF	splash10-014j-9000000000-42f5fc022858e89081f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 10V, Positive-QTOF	splash10-001j-9100000000-6c91d3f626972f8f7e97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 20V, Positive-QTOF	splash10-067j-9000000000-8de287ff723cd7e430cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl trans-4-hexenoate 40V, Positive-QTOF	splash10-069r-9000000000-0938ee459bd7c04bb94e	2021-09-23	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

FDB008355

KNApSAcK ID

Not Available

Chemspider ID

30776914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129837271

PDB ID

Not Available

ChEBI ID

172043

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1624901

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 cis-3-Hexenyl trans-4-hexenoate (HMDB0031692)

MOL for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

3D MOL for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

3D SDF for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

3D-SDF for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

PDB for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

3D PDB for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

SMILES for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

INCHI for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

Structure for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

3D Structure for HMDB0031692 (cis-3-Hexenyl trans-4-hexenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra