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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:05:15 UTC
Update Date2019-07-23 06:24:54 UTC
HMDB IDHMDB0037829
Secondary Accession Numbers
  • HMDB37829
Metabolite Identification
Common Name6-(3-Hexenyl)tetrahydro-2H-pyran-2-one
Description6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, also known as 5-hydroxy-8-undecenoic acid delta-lactone or fema 3758, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one is a buttery, coconut, and creamy tasting compound. Outside of the human body,.
Structure
Data?1563863094
Synonyms
ValueSource
(Z)-6-(3-Hexenyl)tetrahydro-2H-pyran-2-oneHMDB
5-Hydroxy-8-undecenoic acid delta-lactoneHMDB
5-Hydroxy-cis-8-undecenoic acid lactoneHMDB
6-(3-Hexenyl)tetrahydro-(Z)-2H-pyran-2-oneHMDB
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, 9ci, 8ciHMDB
6-(3Z)-3-Hexen-1-yltetrahydro-2H-pyran-2-oneHMDB
6-(3Z)-3-Hexenyltetrahydro-2H-pyran-2-oneHMDB
FEMA 3758HMDB
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name6-[(3Z)-hex-3-en-1-yl]oxan-2-one
Traditional Name6-[(3Z)-hex-3-en-1-yl]oxan-2-one
CAS Registry Number68959-28-4
SMILES
CC\C=C/CCC1CCCC(=O)O1
InChI Identifier
InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3-
InChI KeyUJHDFCVFLRPEJQ-ARJAWSKDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP3.52ALOGPS
logP2.95ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.37 m³·mol⁻¹ChemAxon
Polarizability21.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9300000000-301829bfd980f5a27832Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-b7136eab1fc2e1796bf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-66fe918b0026b22ef3c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-3f31ff00f0dc38ea2f0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0900000000-3efef6abd6778c1e300eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-2900000000-eba7106acd2693cae368Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-98fc097c50d64f485a1aSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016978
KNApSAcK IDNot Available
Chemspider ID20163339
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20846226
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .