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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:15 UTC

Update Date

2023-02-21 17:26:46 UTC

HMDB ID

HMDB0038906

Secondary Accession Numbers

HMDB38906

Metabolite Identification

Common Name

5-Octenyl propanoate

Description

5-Octenyl propanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 5-Octenyl propanoate.

Structure

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

HMDB0038906
     RDKit          3D
5-Octenyl propanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.6214    0.7428   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.8915   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3646    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5612    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    0.4355    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    0.0452    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -1.2367    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -1.5244    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.4067    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.3396    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.3250   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.8088    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    0.6262   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.2219   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.3457   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.2187   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.7726   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.1467    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -1.2350    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -1.5595    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.6292    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.4149    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.0640   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.8494    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.1001    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.1023    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.4717    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.5572   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    0.8894    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.7208   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.0806    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2677   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    1.5930   -0.3818 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0038906
     RDKit          3D
5-Octenyl propanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.6214    0.7428   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.8915   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3646    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5612    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    0.4355    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    0.0452    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -1.2367    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -1.5244    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.4067    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.3396    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.3250   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.8088    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    0.6262   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.2219   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.3457   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.2187   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.7726   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.1467    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -1.2350    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -1.5595    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.6292    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.4149    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.0640   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.8494    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.1001    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.1023    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.4717    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.5572   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    0.8894    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.7208   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.0806    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2677   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    1.5930   -0.3818 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.312  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.312  -4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.646  -3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.646  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.312  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978  -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       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM   13  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   11                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038906
HETATM    1  C1  UNL     1       4.621   0.743  -1.885  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.352   0.891  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.929  -0.365   0.227  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.788  -0.561   0.830  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.736   0.436   1.006  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.424   0.045   0.375  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.130  -1.237   0.943  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.439  -1.524   0.237  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.295  -0.407   0.508  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.583  -0.340   0.011  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.937  -1.325  -0.689  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.500   0.809   0.274  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.831   0.626  -0.382  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.551   1.222  -2.188  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.686  -0.346  -2.088  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.770   1.219  -2.440  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.730   1.773  -0.186  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.373   1.147   0.057  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.610  -1.235   0.186  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.558  -1.560   1.261  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.556   0.629   2.104  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.998   1.415   0.589  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.520  -0.064  -0.716  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.306   0.849   0.608  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.321  -1.100   2.033  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.534  -2.102   0.790  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.892  -2.472   0.533  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.259  -1.557  -0.855  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.652   0.889   1.373  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.021   1.721  -0.119  1.00  0.00           H  
HETATM   31  H18 UNL     1      -6.474  -0.081   0.188  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.738   0.268  -1.427  1.00  0.00           H  
HETATM   33  H20 UNL     1      -6.358   1.593  -0.382  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0038906
     RDKit          3D
5-Octenyl propanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.6214    0.7428   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.8915   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3646    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5612    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    0.4355    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    0.0452    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -1.2367    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -1.5244    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.4067    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.3396    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.3250   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.8088    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    0.6262   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.2219   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.3457   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.2187   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.7726   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.1467    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -1.2350    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -1.5595    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.6292    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.4149    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.0640   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.8494    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.1001    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.1023    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.4717    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.5572   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    0.8894    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.7208   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.0806    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2677   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    1.5930   -0.3818 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Octenyl propanoic acid	Generator
5-Decenyl acetate	HMDB
e-5-DECEN-1-yl acetATE	HMDB
FEMA 3890	HMDB
5Z-Octenyl propanoic acid	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

(5Z)-oct-5-en-1-yl propanoate

Traditional Name

(5Z)-oct-5-en-1-yl propanoate

CAS Registry Number

196109-18-9

SMILES

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

InChI Identifier

InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5-

InChI Key

LWYSNOFRZXMWJC-WAYWQWQTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038906)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038906)

Source

Endogenous

Endogenous (HMDB: HMDB0038906)

Animal

Animal (HMDB: HMDB0038906)

Exogenous

Food

Food (HMDB: HMDB0038906)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038906)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038906)

Lipid metabolism pathway (HMDB: HMDB0038906)

Cellular process

Cell signaling (HMDB: HMDB0038906)

Biochemical process

Lipid transport (HMDB: HMDB0038906)

Role

Biological role

Energy source (HMDB: HMDB0038906)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038906)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	70.00 °C. @ 0.50 mm Hg	The Good Scents Company Information System
Water Solubility	16.97 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.978 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	3.93	ALOGPS
logP	3.36	ChemAxon
logS	-3.5	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	55.43 m³·mol⁻¹	ChemAxon
Polarizability	22.64 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]+	145.375	31661259
DarkChem	[M-H]-	144.164	31661259
DeepCCS	[M+H]+	146.681	30932474
DeepCCS	[M-H]-	142.854	30932474
DeepCCS	[M-2H]-	180.382	30932474
DeepCCS	[M+Na]+	156.046	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	143.9	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	149.3	32859911
AllCCS	[M+Na-2H]-	150.9	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Octenyl propanoate	CC\C=C/CCCCOC(=O)CC	1593.3	Standard polar	33892256
5-Octenyl propanoate	CC\C=C/CCCCOC(=O)CC	1259.0	Standard non polar	33892256
5-Octenyl propanoate	CC\C=C/CCCCOC(=O)CC	1325.2	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 - 5-Octenyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-54b72e7b47757e89b52e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Octenyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Octenyl propanoate 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 - 5-Octenyl propanoate 10V, Positive-QTOF	splash10-000i-3900000000-58038ea9241949089bec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Positive-QTOF	splash10-08fr-9800000000-4c3d23f83aa0de07dbc5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-96d65c99aae5d2fbd6af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 10V, Negative-QTOF	splash10-053r-6900000000-277f35e1ddb4e72ca824	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Negative-QTOF	splash10-05fr-9300000000-097d987655e4510843fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Negative-QTOF	splash10-0a4i-9100000000-853fcce13cf15e38504c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 10V, Positive-QTOF	splash10-0a4i-9100000000-7d86820be235947d6d60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-b6e5e1356f8d51d14a11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-a9f015f61b09bc7e8ead	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 10V, Negative-QTOF	splash10-00b9-4900000000-65fac8a21280d4eee6cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Negative-QTOF	splash10-00di-9200000000-2078be0a4336e2b37ab0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Negative-QTOF	splash10-05fr-9000000000-d6936e3bdb92037b8c3d	2021-09-22	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

FDB018370

KNApSAcK ID

Not Available

Chemspider ID

9216580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11041412

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1130941

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 5-Octenyl propanoate (HMDB0038906)

MOL for HMDB0038906 (5-Octenyl propanoate)

3D MOL for HMDB0038906 (5-Octenyl propanoate)

3D SDF for HMDB0038906 (5-Octenyl propanoate)

3D-SDF for HMDB0038906 (5-Octenyl propanoate)

PDB for HMDB0038906 (5-Octenyl propanoate)

3D PDB for HMDB0038906 (5-Octenyl propanoate)

SMILES for HMDB0038906 (5-Octenyl propanoate)

INCHI for HMDB0038906 (5-Octenyl propanoate)

Structure for HMDB0038906 (5-Octenyl propanoate)

3D Structure for HMDB0038906 (5-Octenyl propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra