MiMeDB: Showing metabocard for Propyl octanoate (MMDBc0033408)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:19 UTC

Update Date

2024-04-30 20:08:21 UTC

Metabolite ID

MMDBc0033408

Metabolite Identification

Common Name

Propyl octanoate

Description

Propyl octanoate, also known as octanoic acid propyl ester or propyl caprylate, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Propyl octanoate is practically insoluble in water. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Propyl octanoate is practically insoluble in water. Propyl octanoate is a volatile propyl ester found in wine and produced during fermentation by yeast. Propyl esters are formed by the reaction of propanol with a fatty acid. Propyl esters are far less common than ethyl esters that are produced from ethanol. Propyl octanoate is found in coconut oil or produced from coconut oil and has a strong, pleasant aroma of coconut. It is also found in other foods or fruits such as apricots and ceriman fruit (Monstera deliciosa). Propyl octanoate is a potential biomarker for the consumption of these food products. The synthetic form of this compound is used as a flavoring agent and a scent agent in foods, perfumes, cosmetics and shampoos.

Structure

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

HMDB0059831
     RDKit          3D
Propyl octanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8047    1.2807   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.3280    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.1764   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.0729    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.1558   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4613    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.3611   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.6923   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1061    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.5717   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.8724   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.0408    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4338    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    1.9229    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.1965    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    1.5183   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.0948    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.2986    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.4167   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.7788    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9806    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.1521    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0625   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.0226   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -2.3857   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.6702    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.5582    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1904   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -1.9317   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.7150   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2056    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.3605    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    1.8365    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.4716   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.0403    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0059831
     RDKit          3D
Propyl octanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8047    1.2807   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.3280    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.1764   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.0729    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.1558   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4613    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.3611   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.6923   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1061    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.5717   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.8724   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.0408    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4338    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    1.9229    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.1965    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    1.5183   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.0948    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.2986    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.4167   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.7788    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9806    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.1521    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0625   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.0226   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -2.3857   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.6702    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.5582    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1904   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -1.9317   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.7150   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2056    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.3605    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    1.8365    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.4716   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.0403    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 69351                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       7.081   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.416   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.083   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.417   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.751   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7                                                            
CONECT   10    1    2    8                                                  
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0059831
HETATM    1  C1  UNL     1      -5.805   1.281  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.373   1.328   0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.649   0.176  -0.096  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.196   0.073   0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.642  -1.156  -0.332  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.223  -1.461   0.001  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.716  -0.361  -0.448  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.120  -0.692  -0.075  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.289  -1.106   1.085  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.186  -0.572  -0.916  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.497  -0.872  -0.593  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.110  -0.041   0.507  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.140   1.434   0.136  1.00  0.00           C  
HETATM   14  H1  UNL     1      -6.492   1.923   0.532  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.120   0.197   0.076  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.818   1.518  -1.095  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.474   1.095   1.604  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.926   2.299   0.327  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.564   0.417  -1.202  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.138  -0.779   0.078  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.621   0.981   0.140  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.198  -0.152   1.448  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.775  -1.062  -1.440  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.290  -2.023  -0.032  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.078  -2.386  -0.561  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.127  -1.670   1.085  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.429   0.558   0.103  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.666  -0.190  -1.520  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.652  -1.932  -0.299  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.135  -0.715  -1.496  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.680  -0.206   1.503  1.00  0.00           H  
HETATM   32  H19 UNL     1       6.183  -0.361   0.565  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.168   1.837   0.279  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.933   1.472  -0.951  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.450   2.040   0.729  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END

HMDB0059831
     RDKit          3D
Propyl octanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8047    1.2807   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.3280    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.1764   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.0729    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.1558   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4613    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.3611   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.6923   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1061    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.5717   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.8724   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.0408    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4338    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    1.9229    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.1965    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    1.5183   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.0948    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.2986    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.4167   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.7788    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9806    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.1521    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0625   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.0226   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -2.3857   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.6702    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.5582    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1904   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -1.9317   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.7150   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2056    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.3605    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    1.8365    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.4716   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.0403    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

Synonyms

Value	Source
Octanoic acid propyl ester	ChEBI
Propyl caprylate	ChEBI
Octanoate propyl ester	Generator
Propyl caprylic acid	Generator
Propyl octanoic acid	Generator

Molecular Formula

C₁₁H₂₂O₂

Average Mass

186.2912

Monoisotopic Mass

186.161979948

IUPAC Name

propyl octanoate

Traditional Name

octanoic acid, propyl ester

CAS Registry Number

624-13-5

SMILES

CCCCCCCC(=O)OCCC

InChI Identifier

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3

InChI Key

IDHBLVYDNJDWNO-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 acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octanoate ester (CHEBI:87374 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.3	ALOGPS
logP	3.73	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	9	ChemAxon
Refractivity	54.32 m³·mol⁻¹	ChemAxon
Polarizability	23.57 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06tf-9200000000-1ef6cb6d9a453a2b2d9a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06tf-9200000000-1ef6cb6d9a453a2b2d9a	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056v-9300000000-c72daf45d74b6e4e1770	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-31cd10a26a9acaa0e36f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002u-9700000000-134875973e8ef68ea760	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c908a4def79147974758	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-1900000000-37b0ba7550ea83c256ed	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-3900000000-26c48ef7f1689eff3112	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-b650a4132669c8096925	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-2c4cc0cc7ec1fc671e0e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-3900000000-cf15f63d020aec8f4415	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-5b0dfce3239207c466b1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01y6-9300000000-99b3c1f3b39400926ea5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-1bc9d626642895dcfc80	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f2e23dcb1515d2992b9e	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059831

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69351

PDB ID

Not Available

ChEBI ID

87374

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Propyl octanoate (MMDBc0033408)

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