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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:40 UTC

Update Date

2023-02-21 17:23:17 UTC

HMDB ID

HMDB0033378

Secondary Accession Numbers

HMDB33378

Metabolite Identification

Common Name

cis-3-Hexenyl hexanoate

Description

cis-3-Hexenyl hexanoate is found in citrus. cis-3-Hexenyl hexanoate is a constituent of tabasco peppers (Capsicum frutescens). Aroma component of green tea. Also present in orange peel oil, guava fruit, feijoa fruit, purple passion fruit and other fruits. cis-3-Hexenyl hexanoate is a flavouring agent.

Structure

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

HMDB0033378
     RDKit          3D
cis-3-Hexenyl hexanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.7527    1.4276   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -0.0622   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.3889    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -0.8597    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.1330   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2736   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.6546    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.0613    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.7996   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.4847    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.1706    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.0832    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.5919    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    0.2589   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238    1.5213    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    1.8729   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    1.9229    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864   -0.6779   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.2127   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -0.2228    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.0533    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.0671   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -2.2257   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    0.7864   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.4817   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.3923    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -1.5899    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.2697    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.2493    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.1779   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.2601   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    1.6916    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.2366    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    1.0312   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    0.2769   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.7256   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  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
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0033378
     RDKit          3D
cis-3-Hexenyl hexanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.7527    1.4276   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -0.0622   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.3889    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -0.8597    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.1330   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2736   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.6546    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.0613    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.7996   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.4847    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.1706    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.0832    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.5919    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    0.2589   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238    1.5213    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    1.8729   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    1.9229    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864   -0.6779   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.2127   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -0.2228    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.0533    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.0671   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -2.2257   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    0.7864   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.4817   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.3923    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -1.5899    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.2697    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.2493    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.1779   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.2601   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    1.6916    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.2366    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    1.0312   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    0.2769   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.7256   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  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
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      16.623   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.289   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.955   2.667   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    HMDB0033378
HETATM    1  C1  UNL     1      -5.753   1.428  -0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.373  -0.062  -0.264  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.395  -0.389   0.796  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.184  -0.860   0.640  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.631  -1.133  -0.700  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.374  -0.274  -0.922  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.469  -0.655   0.096  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.807  -0.061   0.200  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.042   0.800  -0.667  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.729  -0.485   1.279  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.054   0.171   1.281  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.836  -0.083   0.039  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.193   0.592   0.055  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.884   0.259  -1.253  1.00  0.00           C  
HETATM   15  H1  UNL     1      -6.724   1.521   0.349  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.860   1.873  -1.186  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.916   1.923   0.323  1.00  0.00           H  
HETATM   18  H4  UNL     1      -6.286  -0.678  -0.087  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.016  -0.213  -1.286  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.702  -0.223   1.859  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.571  -1.053   1.545  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.315  -1.067  -1.538  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.315  -2.226  -0.670  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.629   0.786  -0.876  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.963  -0.482  -1.925  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.251  -0.392   2.284  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.895  -1.590   1.115  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.644  -0.270   2.137  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.950   1.249   1.513  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.987  -1.178  -0.095  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.265   0.260  -0.836  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.082   1.692   0.086  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.772   0.237   0.915  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.605   1.031  -2.011  1.00  0.00           H  
HETATM   35  H21 UNL     1       6.978   0.277  -1.161  1.00  0.00           H  
HETATM   36  H22 UNL     1       5.502  -0.726  -1.603  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34   35   36
END

HMDB0033378
     RDKit          3D
cis-3-Hexenyl hexanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.7527    1.4276   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -0.0622   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.3889    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -0.8597    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.1330   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2736   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.6546    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.0613    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.7996   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.4847    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.1706    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.0832    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.5919    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    0.2589   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238    1.5213    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    1.8729   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    1.9229    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864   -0.6779   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.2127   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -0.2228    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -1.0533    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.0671   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -2.2257   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    0.7864   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.4817   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.3923    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -1.5899    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.2697    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.2493    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.1779   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.2601   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    1.6916    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.2366    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    1.0312   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    0.2769   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.7256   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  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
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 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
cis-3-Hexenyl hexanoic acid	Generator
(3Z)-3-Hexenyl hexanoate	HMDB
(Z)-3-Hexen-1-ol, hexanoate	HMDB
(Z)-3-Hexenyl hexanoate	HMDB
(Z)-Hex-3-enyl hexanoate	HMDB
3-Hexen-1-ol hexanoate, cis	HMDB
3-Hexenyl ester(Z)-hexanoic acid	HMDB
cis-3-Hexenyl caproate	HMDB
cis-3-Hexenyl caproate (hexanoate)	HMDB
cis-3-Hexenyl hexoate	HMDB
cis-3-Hexenyl N-hexanoate	HMDB
cis-beta -Hexenyl caproate	HMDB
cis-Hexanoic acid, 3-hexenyl ester	HMDB
FEMA 3403	HMDB
Hexanoate(Z)-3-hexen-1-ol	HMDB
Hexanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Hexanoic acid, (3Z)-3-hexenyl ester	HMDB
Hexanoic acid, 3-hexenyl ester	HMDB
N-Caproic acid cis-3-hexenyl ester	HMDB
(Z)-3-Hexenyl hexanoic acid	Generator

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

(3Z)-hex-3-en-1-yl hexanoate

Traditional Name

(3Z)-hex-3-en-1-yl hexanoate

CAS Registry Number

31501-11-8

SMILES

CCCCCC(=O)OCC\C=C/CC

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

InChI Key

RGACQXBDYBCJCY-ALCCZGGFSA-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

Wax monoesters (LMFA07010594 )

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	115.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	4.438 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	4.41	ALOGPS
logP	3.81	ChemAxon
logS	-3.9	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	60.03 m³·mol⁻¹	ChemAxon
Polarizability	24.38 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]+	150.94	31661259
DarkChem	[M-H]-	147.396	31661259
DeepCCS	[M+H]+	149.516	30932474
DeepCCS	[M-H]-	146.402	30932474
DeepCCS	[M-2H]-	183.29	30932474
DeepCCS	[M+Na]+	158.847	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	149.1	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.8	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	154.1	32859911
AllCCS	[M+HCOO]-	155.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-3-Hexenyl hexanoate	CCCCCC(=O)OCC\C=C/CC	1673.7	Standard polar	33892256
cis-3-Hexenyl hexanoate	CCCCCC(=O)OCC\C=C/CC	1351.2	Standard non polar	33892256
cis-3-Hexenyl hexanoate	CCCCCC(=O)OCC\C=C/CC	1405.0	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 hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9200000000-6b8bf26be0b89f832734	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl hexanoate 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 hexanoate 10V, Positive-QTOF	splash10-0002-6900000000-60bec3c7e65911e262ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 20V, Positive-QTOF	splash10-001j-9200000000-4188927f3a46e915411f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 40V, Positive-QTOF	splash10-0536-9000000000-0e2ff7ec5d5432598d88	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 10V, Negative-QTOF	splash10-0002-7900000000-3b843d69c5d696b4a4e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 20V, Negative-QTOF	splash10-00kb-9800000000-16645f3f41eb56d0cd95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 40V, Negative-QTOF	splash10-05mn-9100000000-aee95e7003d3f7477494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 10V, Negative-QTOF	splash10-0002-9300000000-16d125a0b88c2beb4311	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 20V, Negative-QTOF	splash10-0002-9300000000-50a82c936e6d627c174a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 40V, Negative-QTOF	splash10-0002-9000000000-15430215c9611d4361e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 10V, Positive-QTOF	splash10-001i-9100000000-7557f7e2d6a690fbe62c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 20V, Positive-QTOF	splash10-001i-9000000000-7ec4d612cc342b3538a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl hexanoate 40V, Positive-QTOF	splash10-0a5c-9000000000-079f8ad4c0ad555edbc2	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

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

FDB011408

KNApSAcK ID

C00055585

Chemspider ID

4509415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007981

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 hexanoate (HMDB0033378)

MOL for HMDB0033378 (cis-3-Hexenyl hexanoate)

3D MOL for HMDB0033378 (cis-3-Hexenyl hexanoate)

3D SDF for HMDB0033378 (cis-3-Hexenyl hexanoate)

3D-SDF for HMDB0033378 (cis-3-Hexenyl hexanoate)

PDB for HMDB0033378 (cis-3-Hexenyl hexanoate)

3D PDB for HMDB0033378 (cis-3-Hexenyl hexanoate)

SMILES for HMDB0033378 (cis-3-Hexenyl hexanoate)

INCHI for HMDB0033378 (cis-3-Hexenyl hexanoate)

Structure for HMDB0033378 (cis-3-Hexenyl hexanoate)

3D Structure for HMDB0033378 (cis-3-Hexenyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra