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Record Information
Version3.6
Creation Date2005-11-16 15:48:42 UTC
Update Date2016-02-11 01:03:22 UTC
HMDB IDHMDB00798
Secondary Accession NumbersNone
Metabolite Identification
Common NameOenanthic ether
DescriptionOenanthic ether is an odorous substance (ester) (PMID 15474656 ) present in human sweat (PMID 8887339 ).
Structure
Thumb
Synonyms
ValueSource
Cognac oilHMDB
Enanthic acid ethyl esterHMDB
Enanthylic etherHMDB
Ethyl enanthateHMDB
Ethyl heptanoateHMDB
Ethyl heptanoic acidHMDB
Ethyl heptoateHMDB
Ethyl heptoic acidHMDB
Ethyl heptylateHMDB
Ethyl N-heptanoateHMDB
Ethyl N-heptanoic acidHMDB
Ethyl oenanthateHMDB
Ethyl oenanthylateHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Nameethyl heptanoate
Traditional Namewine oil
CAS Registry Number106-30-9
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 KeyInChIKey=TVQGDYNRXLTQAP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane (predicted from logP)
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-66.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.29 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.31 mg/mLALOGPS
logP3.39ALOGPS
logP2.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.19 m3·mol-1ChemAxon
Polarizability19.56 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-003r-9000000000-9edaac31bd434dc702a7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0059-9000000000-36de8965c80f28b4afafView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-040r-9000000000-c237534a2830dcfb14d2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-01rf-9100000000-26f45931ddf7c8d9be90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-8f4bb59da32813b7c338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mj-9500000000-70417efdee62172288edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-14c4bdffefb7863d3375View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1900000000-80d3ab1a9e4d27b04976View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-5900000000-99f864a6cd5be1c2bb2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-9200000000-0cc7b2dca091fc5d8b6dView in MoNA
1D NMR1H NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biofluid Locations
  • Feces
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008200
KNApSAcK IDNot Available
Chemspider ID7509
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl enanthate
NuGOwiki LinkHMDB00798
Metagene LinkHMDB00798
METLIN ID5763
PubChem Compound7797
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceGogichaishvili, 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
  1. 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. [8887339 ]
  2. 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. [15474656 ]