MiMeDB: Showing metabocard for Ethyl heptanoate (MMDBc0033495)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:00 UTC

Update Date

2024-09-27 23:45:21 UTC

Metabolite ID

MMDBc0033495

Metabolite Identification

Common Name

Ethyl heptanoate

Description

Ethyl heptanoate is a volatile aroma ester extracted from yeast and produced during fermentation of alcoholic beverages. Its odor is similar to grape.‚Üµ‚Üµ‚ÜµEthyl heptanoate is a volatile ethyl ester found in alcoholic beverages and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. Ethyl heptanoate has an aroma associated with grape. The concentrations of ethyl ester decrease over time as an alcoholic beverage ages due to spontaneous hydrolysis.

Structure

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

HMDB0000798
     RDKit          3D
Oenanthic ether
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.7811   -0.1582   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.5099    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.2498   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.5893   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.2018    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.2011    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.0017    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.6221   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.9534    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.2810   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    0.1171   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.9242   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -0.1400    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.8707   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.5869    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.1296    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -0.9167   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.7901   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -0.3651   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.6679   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    0.0459    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    1.3078    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -1.3062    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.2620    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.7600   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.0498    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.1688   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.1640   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -0.8663   -0.5366 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0000798
     RDKit          3D
Oenanthic ether
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.7811   -0.1582   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.5099    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.2498   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.5893   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.2018    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.2011    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.0017    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.6221   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.9534    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.2810   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    0.1171   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.9242   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -0.1400    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.8707   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.5869    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.1296    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -0.9167   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.7901   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -0.3651   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.6679   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    0.0459    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    1.3078    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -1.3062    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.2620    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.7600   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.0498    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.1688   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.1640   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -0.8663   -0.5366 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0000798
HETATM    1  C1  UNL     1      -4.781  -0.158  -0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.385  -0.510   0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.375  -0.250  -0.779  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.967  -0.589  -0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.523   0.202   0.844  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.867  -0.201   1.242  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.895   0.002   0.198  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.952  -0.622  -0.885  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.881   0.953   0.420  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.923   1.281  -0.436  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.842   0.117  -0.754  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.175  -0.924  -0.866  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.467  -0.140   0.740  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.790   0.871  -0.626  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.407  -1.587   0.558  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.130   0.130   1.184  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.608  -0.917  -1.634  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.414   0.790  -1.149  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.294  -0.365  -1.192  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.883  -1.668  -0.101  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.168   0.046   1.745  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.566   1.308   0.622  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.869  -1.306   1.476  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.173   0.262   2.214  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.605   1.760  -1.396  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.546   2.050   0.099  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.226   0.169  -1.794  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.760   0.164  -0.100  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.394  -0.866  -0.537  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   27   28   29
END

HMDB0000798
     RDKit          3D
Oenanthic ether
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.7811   -0.1582   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.5099    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.2498   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.5893   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.2018    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.2011    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.0017    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.6221   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.9534    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.2810   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    0.1171   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.9242   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -0.1400    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.8707   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.5869    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.1296    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -0.9167   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.7901   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -0.3651   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.6679   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    0.0459    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    1.3078    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -1.3062    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.2620    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.7600   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.0498    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.1688   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.1640   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -0.8663   -0.5366 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

Synonyms

Value	Source
Enanthic acid ethyl ester	ChEBI
Ethyl enanthate	ChEBI
Grape oil	ChEBI
Heptanoic acid ethyl ester	ChEBI
Wine oil	ChEBI
Enanthate ethyl ester	Generator
Ethyl enanthic acid	Generator
Heptanoate ethyl ester	Generator
Cognac oil	HMDB
Enanthylic ether	HMDB
Ethyl heptanoate	HMDB
Ethyl heptanoic acid	HMDB
Ethyl heptoate	HMDB
Ethyl heptoic acid	HMDB
Ethyl heptylate	HMDB
Ethyl N-heptanoate	HMDB
Ethyl N-heptanoic acid	HMDB
Ethyl oenanthate	HMDB
Ethyl oenanthylate	HMDB
Heptanoic acid, ethyl ester	HMDB
Oenanthic ether	ChEBI

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

ethyl heptanoate

Traditional Name

wine oil

CAS Registry Number

106-30-9

SMILES

CCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

InChI Key

TVQGDYNRXLTQAP-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

fatty acid ethyl ester (CHEBI:86618 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	3.39	ALOGPS
logP	2.76	ChemAxon
logS	-2.7	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	7	ChemAxon
Refractivity	45.19 m³·mol⁻¹	ChemAxon
Polarizability	19.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-01rf-9100000000-a353a37f3708e92c2326	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01rf-9100000000-a353a37f3708e92c2326	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-9100000000-c72923dafa1d44429851	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
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-003r-9000000000-9edaac31bd434dc702a7	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0059-9000000000-36de8965c80f28b4afaf	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-040r-9000000000-c237534a2830dcfb14d2	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-01rf-9100000000-26f45931ddf7c8d9be90	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2900000000-8f4bb59da32813b7c338	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mj-9500000000-70417efdee62172288ed	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-14c4bdffefb7863d3375	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1900000000-80d3ab1a9e4d27b04976	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-5900000000-99f864a6cd5be1c2bb2d	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01oy-9200000000-0cc7b2dca091fc5d8b6d	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bu9-9300000000-c393817198ce2e94c629	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9000000000-9144c2f812b39480c03f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ff3765e20f589914f031	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-0900000000-21c18f41de3d04acc532	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9600000000-96a4f6f14aec365c5229	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-bcea0bb57c9b884b7e98	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
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	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

Source Type	Activity	Data Source	Reference
Not Available	Neurodevelopment effects	U.S. Environmental Protection Agency	CompTox
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
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24130822

External Links

HMDB ID

HMDB0000798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008200

KNApSAcK ID

C00052891

Chemspider ID

7509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl_heptanoate

METLIN ID

5763

PubChem Compound

7797

PDB ID

Not Available

ChEBI ID

86618

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Cork A, Park KC: Identification of electrophysiologically-active compounds for the malaria mosquito, Anopheles gambiae, in human sweat extracts. Med Vet Entomol. 1996 Jul;10(3):269-76. doi: 10.1111/j.1365-2915.1996.tb00742.x. [PubMed:8887339 ]
Cometto-Muniz JE, Cain WS, Abraham MH: Odor detection of single chemicals and binary mixtures. Behav Brain Res. 2005 Jan 6;156(1):115-23. doi: 10.1016/j.bbr.2004.05.014. [PubMed:15474656 ]

Showing metabocard for Ethyl heptanoate (MMDBc0033495)

MOL for #<Metabolite:0x00007fdb3f176278>

3D MOL for #<Metabolite:0x00007fdb3f176278>

3D SDF for #<Metabolite:0x00007fdb3f176278>

3D-SDF for #<Metabolite:0x00007fdb3f176278>

PDB for #<Metabolite:0x00007fdb3f176278>

3D PDB for #<Metabolite:0x00007fdb3f176278>

SMILES for #<Metabolite:0x00007fdb3f176278>

INCHI for #<Metabolite:0x00007fdb3f176278>

Structure for #<Metabolite:0x00007fdb3f176278>

3D Structure for #<Metabolite:0x00007fdb3f176278>