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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:11 UTC

HMDB ID

HMDB0000798

Secondary Accession Numbers

HMDB00798

Metabolite Identification

Common Name

Oenanthic ether

Description

Oenanthic ether, also known as ethyl enanthate or grape oil, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, oenanthic ether is considered to be a fatty ester. Based on a literature review a small amount of articles have been published on Oenanthic ether.

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

View in JSmol View Stereo Labels

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

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

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 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Urine (HMDB: HMDB0000798)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000798)

Source

Endogenous

Endogenous (HMDB: HMDB0000798)

Plant

Animal

Animal (HMDB: HMDB0000798)

Exogenous

Food

Food (HMDB: HMDB0000798)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Tropical fruit

Prickly pear (FooDB: FOOD00440)

Pome

Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Pulse

Pulses (FooDB: FOOD00867)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0000798)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000798)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000798)

Lipid metabolism pathway (HMDB: HMDB0000798)

Cellular process

Cell signaling (HMDB: HMDB0000798)

Biochemical process

Lipid transport (HMDB: HMDB0000798)

Role

Biological role

Energy source (HMDB: HMDB0000798)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000798)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-66.1 °C	Not Available
Boiling Point	188.00 to 189.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.29 mg/mL	Not Available
LogP	3.333 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.127	31661259
DarkChem	[M-H]-	136.282	31661259
AllCCS	[M+H]+	140.432	32859911
AllCCS	[M-H]-	142.004	32859911
DeepCCS	[M+H]+	142.874	30932474
DeepCCS	[M-H]-	140.716	30932474
DeepCCS	[M-2H]-	176.984	30932474
DeepCCS	[M+Na]+	152.046	30932474
AllCCS	[M+H]+	140.4	32859911
AllCCS	[M+H-H2O]+	136.5	32859911
AllCCS	[M+NH4]+	144.1	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	142.0	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	146.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.67 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1664 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2259.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	581.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	370.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	715.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	728.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1471.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	471.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1512.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	557.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	563.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oenanthic ether	CCCCCCC(=O)OCC	1316.5	Standard polar	33892256
Oenanthic ether	CCCCCCC(=O)OCC	1087.8	Standard non polar	33892256
Oenanthic ether	CCCCCCC(=O)OCC	1120.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Oenanthic ether EI-B (Non-derivatized)	splash10-01rf-9100000000-a353a37f3708e92c2326	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oenanthic ether EI-B (Non-derivatized)	splash10-01rf-9100000000-a353a37f3708e92c2326	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oenanthic ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-9100000000-c72923dafa1d44429851	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oenanthic ether 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oenanthic ether Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-003r-9000000000-9edaac31bd434dc702a7	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oenanthic ether Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0059-9000000000-36de8965c80f28b4afaf	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oenanthic ether Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-040r-9000000000-c237534a2830dcfb14d2	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oenanthic ether EI-B (HITACHI M-80B) , Positive-QTOF	splash10-01rf-9100000000-26f45931ddf7c8d9be90	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 10V, Positive-QTOF	splash10-0a4i-2900000000-8f4bb59da32813b7c338	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 20V, Positive-QTOF	splash10-08mj-9500000000-70417efdee62172288ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 40V, Positive-QTOF	splash10-052f-9000000000-14c4bdffefb7863d3375	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 10V, Negative-QTOF	splash10-0bt9-1900000000-80d3ab1a9e4d27b04976	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 20V, Negative-QTOF	splash10-08fr-5900000000-99f864a6cd5be1c2bb2d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 40V, Negative-QTOF	splash10-01oy-9200000000-0cc7b2dca091fc5d8b6d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 10V, Positive-QTOF	splash10-0bu9-9300000000-c393817198ce2e94c629	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 20V, Positive-QTOF	splash10-0596-9000000000-9144c2f812b39480c03f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 40V, Positive-QTOF	splash10-0006-9000000000-ff3765e20f589914f031	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 10V, Negative-QTOF	splash10-08fr-0900000000-21c18f41de3d04acc532	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 20V, Negative-QTOF	splash10-01ox-9600000000-96a4f6f14aec365c5229	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthic ether 40V, Negative-QTOF	splash10-0a4l-9400000000-bcea0bb57c9b884b7e98	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1009171

References

Synthesis Reference

Gogichaishvili, E. A. Conditions of formation and accumulation of ethyl enanthate. Tr. Inst. Sadovodstva, Vinogradarstva i Vinodeliya, Akad. Sel'skokhoz. Nauk Gruz. SSR (1961), 13 413-18.

Material Safety Data Sheet (MSDS)

Download (PDF)

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. [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. [PubMed:15474656 ]

Showing metabocard for Oenanthic ether (HMDB0000798)

MOL for HMDB0000798 (Oenanthic ether)

3D MOL for HMDB0000798 (Oenanthic ether)

3D SDF for HMDB0000798 (Oenanthic ether)

3D-SDF for HMDB0000798 (Oenanthic ether)

PDB for HMDB0000798 (Oenanthic ether)

3D PDB for HMDB0000798 (Oenanthic ether)

SMILES for HMDB0000798 (Oenanthic ether)

INCHI for HMDB0000798 (Oenanthic ether)

Structure for HMDB0000798 (Oenanthic ether)

3D Structure for HMDB0000798 (Oenanthic ether)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra