Record Information
Version1.0
Creation date2010-04-08 22:05:35 UTC
Update date2019-11-26 02:58:10 UTC
Primary IDFDB002924
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameWyerone
DescriptionWyerone belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Wyerone is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number20079-30-5
Structure
Thumb
Synonyms
SynonymSource
Methyl (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acidGenerator
Wyeronedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.33ALOGPS
logP3.27ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.06 m³·mol⁻¹ChemAxon
Polarizability27.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H14O4
IUPAC namemethyl (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoate
InChI IdentifierInChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9-
InChI KeyNQZCQIDFBYCBAU-JXWPTCDWSA-N
Isomeric SMILESCC\C=C/C#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
Classification
Description belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentFuranoid fatty acids
Alternative Parents
Substituents
  • Furanoid fatty acid
  • Aryl ketone
  • Fatty acid ester
  • Furan
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Alpha,beta-unsaturated ketone
  • Heteroaromatic compound
  • Ketone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.76%; H 5.46%; O 24.78%DFC
Melting PointMp 63.5-64°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data351 () (EtOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-3950000000-c0ff059e609d4260ac75JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0090000000-51ff3f3bd6991a704016JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003i-6920000000-d44903e40ce982306886JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9500000000-2a34fe5d94e4004a9fa7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1290000000-9405380e0883fe739ba7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-5970000000-130e028aed39bf558473JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aov-5900000000-c4ff0233332f35228ddbJSpectraViewer
ChemSpider ID30776869
ChEMBL IDNot Available
KEGG Compound IDC08465
Pubchem Compound ID643733
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30947
CRC / DFC (Dictionary of Food Compounds) IDCPG29-N:CPG31-I
EAFUS IDNot Available
Dr. Duke IDWYERONE
BIGG IDNot Available
KNApSAcK IDC00001299
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
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
phytoalexin26115 A toxin made by a plant that acts against an organism attacking it.DUKE
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.