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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:44:40 UTC

Update Date

2023-02-21 17:27:53 UTC

HMDB ID

HMDB0040206

Secondary Accession Numbers

HMDB40206

Metabolite Identification

Common Name

Allyl 3-cyclohexylpropionate

Description

Allyl 3-cyclohexylpropionate 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 Allyl 3-cyclohexylpropionate.

Structure

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

HMDB0040206
     RDKit          3D
Allyl 3-cyclohexylpropionate
 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0910   -0.5004    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -0.4614   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.8128   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.0019   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.1313   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.8843   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.3967    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.6493    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.2453    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.0963    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    1.2134    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.3245   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.0663   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.2592    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.4402    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -1.4219    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.3811   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.8528   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.6673   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.4307    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.4101    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.6356    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.7364   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.1135    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.1925   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.8858    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    2.2667    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.8064    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.3389   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.7593   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -1.7801   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.2889   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -2.2798    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -1.3242    1.5950 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  2  0
  5  7  1  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  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0040206
     RDKit          3D
Allyl 3-cyclohexylpropionate
 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0910   -0.5004    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -0.4614   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.8128   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.0019   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.1313   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.8843   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.3967    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.6493    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.2453    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.0963    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    1.2134    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.3245   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.0663   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.2592    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.4402    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -1.4219    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.3811   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.8528   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.6673   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.4307    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.4101    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.6356    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.7364   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.1135    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.1925   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.8858    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    2.2667    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.8064    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.3389   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.7593   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -1.7801   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.2889   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -2.2798    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -1.3242    1.5950 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  2  0
  5  7  1  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  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  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      -9.460  -7.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.794  -8.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.794 -10.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.460 -11.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.126 -10.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.126  -8.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.793  -7.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.459  -8.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.125  -7.920   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.792  -8.690   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.458  -7.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.124  -8.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.209  -7.920   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.125  -6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0040206
HETATM    1  C1  UNL     1       6.091  -0.500   0.358  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.945  -0.461  -0.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.375   0.813  -0.775  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.124   1.002  -0.189  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.069   0.131  -0.355  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.224  -0.884  -1.065  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.789   0.397   0.291  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.258  -0.649   0.010  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.520  -0.245   0.744  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.969   1.096   0.245  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.459   1.213   0.487  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.134   0.325  -0.536  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.540  -1.066  -0.527  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.603  -1.259   0.647  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.627   0.440   0.549  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.520  -1.422   0.713  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.424  -1.381  -0.482  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.277   0.853  -1.882  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.027   1.667  -0.434  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.900   0.431   1.414  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.386   1.410   0.001  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.071  -1.636   0.380  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.500  -0.736  -1.060  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.291  -0.114   1.840  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.766   1.192  -0.859  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.411   1.886   0.808  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.784   2.267   0.388  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.676   0.806   1.501  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.225   0.339  -0.368  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.951   0.759  -1.538  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.380  -1.780  -0.390  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.006  -1.289  -1.467  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.161  -2.280   0.530  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.213  -1.324   1.595  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   14   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   33   34
END

HMDB0040206
     RDKit          3D
Allyl 3-cyclohexylpropionate
 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0910   -0.5004    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -0.4614   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.8128   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.0019   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.1313   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.8843   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.3967    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.6493    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.2453    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.0963    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    1.2134    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.3245   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.0663   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.2592    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.4402    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -1.4219    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.3811   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.8528   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.6673   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.4307    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.4101    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.6356    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.7364   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.1135    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.1925   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.8858    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    2.2667    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.8064    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.3389   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.7593   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -1.7801   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.2889   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -2.2798    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -1.3242    1.5950 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  2  0
  5  7  1  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  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propenyl 3-cyclohexylpropanoate	Kegg
2-Propenyl 3-cyclohexylpropanoic acid	Generator
Allyl 3-cyclohexylpropionic acid	Generator
2-Propenyl cyclohexanepropanoate	HMDB
3-Allylcyclohexyl propionate	HMDB
Allyl 3-cyclohexylpropanoate	HMDB
Allyl beta-cyclohexylpropionate	HMDB
Allyl cyclohexanepropionate	HMDB
Allyl cyclohexylpropanoate	HMDB
Allyl cyclohexylpropionate	HMDB
Allyl hexahydrophenylpropionate	HMDB
Ananolide	HMDB
FEMA 2026	HMDB

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

prop-2-en-1-yl 3-cyclohexylpropanoate

Traditional Name

allyl cyclohexylpropionate

CAS Registry Number

2705-87-5

SMILES

C=CCOC(=O)CCC1CCCCC1

InChI Identifier

InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

InChI Key

TWXUTZNBHUWMKJ-UHFFFAOYSA-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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

fatty acid ester (CHEBI:31188 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040206)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040206)

Source

Endogenous

Endogenous (HMDB: HMDB0040206)

Animal

Animal (HMDB: HMDB0040206)

Exogenous

Food

Food (HMDB: HMDB0040206)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040206)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040206)

Lipid metabolism pathway (HMDB: HMDB0040206)

Cellular process

Cell signaling (HMDB: HMDB0040206)

Biochemical process

Lipid transport (HMDB: HMDB0040206)

Role

Biological role

Energy source (HMDB: HMDB0040206)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040206)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	91.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	6.95 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.081 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0082 g/L	ALOGPS
logP	4.14	ALOGPS
logP	3.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.95 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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]+	146.338	31661259
DarkChem	[M-H]-	143.521	31661259
DeepCCS	[M+H]+	149.885	30932474
DeepCCS	[M-H]-	147.188	30932474
DeepCCS	[M-2H]-	182.867	30932474
DeepCCS	[M+Na]+	158.151	30932474
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.0	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allyl 3-cyclohexylpropionate	C=CCOC(=O)CCC1CCCCC1	1813.9	Standard polar	33892256
Allyl 3-cyclohexylpropionate	C=CCOC(=O)CCC1CCCCC1	1412.7	Standard non polar	33892256
Allyl 3-cyclohexylpropionate	C=CCOC(=O)CCC1CCCCC1	1447.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Allyl 3-cyclohexylpropionate EI-B (Non-derivatized)	splash10-052g-9200000000-fdd005bfa4f1e00b0547	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Allyl 3-cyclohexylpropionate EI-B (Non-derivatized)	splash10-052g-9200000000-fdd005bfa4f1e00b0547	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allyl 3-cyclohexylpropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01po-9700000000-00cd59da61f87578b9c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allyl 3-cyclohexylpropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allyl 3-cyclohexylpropionate 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 - Allyl 3-cyclohexylpropionate 10V, Positive-QTOF	splash10-0005-5900000000-d01a73fdd945c3cf736c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Positive-QTOF	splash10-0006-9300000000-d730f74a5868cf8726c1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Positive-QTOF	splash10-0006-9000000000-36eefc538d8ae6c3f25f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 10V, Negative-QTOF	splash10-000b-1900000000-0c27f48b838734a3005a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Negative-QTOF	splash10-0a4r-3900000000-4b86e4bfcc8d70865afc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Negative-QTOF	splash10-052u-9400000000-afb88c71b299224f4ce4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 10V, Negative-QTOF	splash10-052b-0900000000-d90b49d02e542edc35b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Negative-QTOF	splash10-0a4j-4900000000-1361cdb912ebe5872b62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Negative-QTOF	splash10-056u-9300000000-9aad5528b4fbd9077680	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 10V, Positive-QTOF	splash10-0002-9800000000-451e5fe35c9b1d674b48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Positive-QTOF	splash10-0537-9300000000-a811487f9fc5ffa625f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Positive-QTOF	splash10-001m-9200000000-0556f8facfcd6347e294	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

FDB019918

KNApSAcK ID

Not Available

Chemspider ID

16654

KEGG Compound ID

C12306

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17617

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000322

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 Allyl 3-cyclohexylpropionate (HMDB0040206)

MOL for HMDB0040206 (Allyl 3-cyclohexylpropionate)

3D MOL for HMDB0040206 (Allyl 3-cyclohexylpropionate)

3D SDF for HMDB0040206 (Allyl 3-cyclohexylpropionate)

3D-SDF for HMDB0040206 (Allyl 3-cyclohexylpropionate)

PDB for HMDB0040206 (Allyl 3-cyclohexylpropionate)

3D PDB for HMDB0040206 (Allyl 3-cyclohexylpropionate)

SMILES for HMDB0040206 (Allyl 3-cyclohexylpropionate)

INCHI for HMDB0040206 (Allyl 3-cyclohexylpropionate)

Structure for HMDB0040206 (Allyl 3-cyclohexylpropionate)

3D Structure for HMDB0040206 (Allyl 3-cyclohexylpropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra