MiMeDB: Showing metabocard for Ethyl octanoate (MMDBc0033432)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:21 UTC

Update Date

2024-09-29 04:25:49 UTC

Metabolite ID

MMDBc0033432

Metabolite Identification

Common Name

Ethyl octanoate

Description

Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester. Ethyl octanoate is found in alcoholic beverages. Ethyl octanoate is used in many fruit flavourings. Ethyl octanoate is a constituent of plant oils. Also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits.

Structure

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

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0040195
HETATM    1  C1  UNL     1      -4.346   1.000   0.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.312  -0.476  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.118  -0.907  -0.860  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.776  -0.745  -0.286  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.272   0.587   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.122   0.496   0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.106  -0.101  -0.338  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.474  -0.135   0.286  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.607   0.304   1.443  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.556  -0.633  -0.387  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.862  -0.695   0.138  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.424   0.639   0.510  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.153   1.146   1.262  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.738   1.604  -0.497  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.426   1.326   0.046  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.535  -1.085   0.790  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.211  -0.687  -0.778  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.238  -2.016  -1.081  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.179  -0.463  -1.904  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.056  -1.173  -1.059  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.584  -1.422   0.601  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.855   1.139   0.828  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.227   1.211  -0.855  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.510   1.486   0.953  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.050  -0.178   1.535  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.844  -1.152  -0.621  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.108   0.483  -1.276  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.976  -1.385   0.973  1.00  0.00           H  
HETATM   29  H17 UNL     1       5.508  -1.099  -0.693  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.535   0.536   0.575  1.00  0.00           H  
HETATM   31  H19 UNL     1       5.235   1.428  -0.241  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.108   0.965   1.536  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

Synonyms

Value	Source
Caprylic acid ethyl ester	ChEBI
Ethyl caprylate	ChEBI
Ethyl N-octanoate	ChEBI
Caprylate ethyl ester	Generator
Ethyl caprylic acid	Generator
Ethyl N-octanoic acid	Generator
Ethyl octanoic acid	Generator
Caprylic acid ethylester	HMDB
Ethyl ester octanoic acid	HMDB
Ethyl octoate	HMDB
Ethyl octylate	HMDB
FEMA 2449	HMDB
N-Caprylic acid ethyl ester	HMDB
Octanoic acid ethyl ester (ethyl octanoate)	HMDB
Octanoic acid, ethyl ester	HMDB

Molecular Formula

C₁₀H₂₀O₂

Average Mass

172.2646

Monoisotopic Mass

172.146329884

IUPAC Name

ethyl octanoate

Traditional Name

ethyl octanoate

CAS Registry Number

106-32-1

SMILES

CCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

InChI Key

YYZUSRORWSJGET-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:87426 )
fatty acid ethyl ester (CHEBI:87426 )
Wax monoesters (LMFA07010447 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	3.94	ALOGPS
logP	3.2	ChemAxon
logS	-3.3	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	49.79 m³·mol⁻¹	ChemAxon
Polarizability	21.5 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 - CI-B (Non-derivatized)	splash10-00di-1900000000-95c74d7036b5a8476b30	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9200000000-8db5abfa0094ff1f7642	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0553-9100000000-317ca99bd3ea06f6d867	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-1900000000-95c74d7036b5a8476b30	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9200000000-8db5abfa0094ff1f7642	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0553-9100000000-317ca99bd3ea06f6d867	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-9100000000-0866832e236b5ee594d5	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	splash10-00di-1900000000-1d78b8efbbd825f2dbbd	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bk-9700000000-1b878ca6d2e6d08b3845	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-f64d719de500bd734389	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-1900000000-102b60231f0fecc5f403	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-5900000000-7b5bd9742762eb90554a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-9200000000-7ea4aa19396bbe2c11af	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0900000000-56155225d7006537002a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2900000000-1f14c81f2c18588237c0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9100000000-e3e04e195042aedb57e6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9200000000-bd7b666d93358310c5ce	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-b5ddca15b4a092c55bf0	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-7dfa33f7aa41c15b8501	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Food		Vitis vinifera	FooDB	Guo Cheng, Ye Liu, Tai-Xin Yue and Zhen-Wen Zhang. Comparison between aroma compounds in wines from four Vitis vinifera grape varieties grown in different shoot positions. Food Sci. Technol, Campinas, 35(2): 237-246, Apr.-Jun. 2015. http://dx.doi.org/10.1590/1678-457X.6438
Food		Hordeum vulgare	FooDB	31154743
Food		Fagopyrum esculentum	FooDB	31154743
Food		Fagopyrum esculentum	FooDB	31154743
Food			FooDB	Pablo Est√©vez, M Luisa Gil and Elena Falqu√©. Effects of seven yeast strains on the volatile composition of Palomino wines. International Journal of Food Science & Technology, 2004, 39, Issue 1, p.61-69. https://doi.org/10.1046/j.0950-5423.2003.00755.x
Food			FooDB	Maximilian Michel, Tim Meier-DoÃàrnberg, Fritz Jacob, Frank-JuÃàrgen Methner, R. Steven Wagner and Mathias Hutzler. Review: Pure non-Saccharomyces starter cultures for beer fermentation with a focus on secondary metabolites and practical applications. J. Inst. Brew. 2016; 122: 569-587
Food			FooDB	D. KOMES et al. Study of phenolic and volatile composition of white wine during fermentation. Vitis 46 (2), 77-84 (2007)
Food			FooDB	26083035
Food			FooDB	3271892
Food			FooDB	3271892
Plant	Plant	Malus pumila	FooDB	DUKE
Plant	Fruit	Ananas comosus	FooDB	DUKE
Plant	Juice	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Plant	Leaves		FooDB	DUKE
Plant	Leaves		FooDB	DUKE
Plant	Fruit	Pyrus communis	FooDB	Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage on aroma compounds of whole pears and crushed pear flesh. Postharvest Biology and Technology 19 (2000) 279-285
Plant	Fruit	Prunus avium	FooDB	J. P. Mattheis, D. A. Buchanan, and J. K. Fellman Volatile Constituents of Bing Sweet Cherry fruit following Controlled Atmosphere Storage. J. Agric. Food Chem. 1997, 45, 212-216
Plant	Fruit	Prunus avium	FooDB	James P. Mattheis, David A. Buchanan and John K. Fellman. Volatile Compounds Emitted by Sweet Cherries (Prunus avium Cv. Bing) during fruit Development and Ripening. J. Agrie. FoodChem. 1992, 40, 471-474
Plant	Fruit	Capsicum annuum var. annuum	FooDB	DUKE
Plant	Fruit	Opuntia	FooDB	Robert A. Flath, and Juan M. Takahashi. Volatile constituents of prickly pear (Opuntia ficus indica Mill., de Castilla variety). J. Agric. Food Chem., 1978, 26 (4), pp 835-837. DOI: 10.1021/jf60218a053
Plant	Leaves		FooDB	DUKE
Plant	Fruit	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Plant	Fruit	Psidium guajava	FooDB	DUKE
Plant	Plant	Syzygium aromaticum	FooDB	DUKE
Plant	Fruit	Carica papaya	FooDB	DUKE
Plant	Leaves	Camellia sinensis	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0040195

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl octanoate

METLIN ID

Not Available

PubChem Compound

7799

PDB ID

Not Available

ChEBI ID

87426

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 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 Ethyl octanoate (MMDBc0033432)

MOL for #<Metabolite:0x00007fdb709791d8>

3D MOL for #<Metabolite:0x00007fdb709791d8>

3D SDF for #<Metabolite:0x00007fdb709791d8>

3D-SDF for #<Metabolite:0x00007fdb709791d8>

PDB for #<Metabolite:0x00007fdb709791d8>

3D PDB for #<Metabolite:0x00007fdb709791d8>

SMILES for #<Metabolite:0x00007fdb709791d8>

INCHI for #<Metabolite:0x00007fdb709791d8>

Structure for #<Metabolite:0x00007fdb709791d8>

3D Structure for #<Metabolite:0x00007fdb709791d8>