Record Information
Version1.0
Creation date2010-04-08 22:04:55 UTC
Update date2020-02-24 19:10:22 UTC
Primary IDFDB001311
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameElenolide
DescriptionElenolide belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on Elenolide.
CAS Number24582-91-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.61 g/LALOGPS
logP0.98ALOGPS
logP0.51ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-10ChemAxon
pKa (Strongest Basic)0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.71 m³·mol⁻¹ChemAxon
Polarizability21.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O5
IUPAC namemethyl 2-oxo-4-[(2Z)-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyran-5-carboxylate
InChI IdentifierInChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+
InChI KeyTXTINTVPMBCGKO-XVNBXDOJSA-N
Isomeric SMILESCOC(=O)C1=COC(=O)CC1\C(=C\C)C=O
Average Molecular Weight224.21
Monoisotopic Molecular Weight224.068473494
Classification
Description Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentDihydropyranones
Alternative Parents
Substituents
  • Dihydropyranone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Enol ester
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSElenolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0295-4910000000-1d7def926e07350bec0bSpectrum
Predicted GC-MSElenolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1970000000-0bdf920eccfda44472092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2930000000-25f5aec57895a51d770c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0044-9600000000-1f15347333b42f915b2d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-2890000000-f3d7d7a46dfda42039a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fu-6960000000-926e0c9bb82afc6e13942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9600000000-f6068b6afab8efea267a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1890000000-151b2572b166805c83452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1910000000-d6e9510165532d98ada82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-7900000000-5e8cf1ca3b69eff024122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0590000000-c5f1a56bc5c0041dd2e62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2930000000-d34e33114bd965a0ba4e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9600000000-b5c7c31373e8d90f11dd2021-09-23View Spectrum
NMRNot Available
ChemSpider ID8189430
ChEMBL IDNot Available
KEGG Compound IDC09506
Pubchem Compound ID10013857
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30018
CRC / DFC (Dictionary of Food Compounds) IDBZK37-P:BZK37-P
EAFUS IDNot Available
Dr. Duke IDELENOLIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).