Record Information
Version1.0
Creation date2010-04-08 22:13:51 UTC
Update date2019-11-26 03:16:28 UTC
Primary IDFDB018661
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameWyeronic acid
DescriptionWyeronic acid, also known as wyeronate, belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review a significant number of articles have been published on Wyeronic acid.
CAS Number117783-52-5
Structure
Thumb
Synonyms
SynonymSource
WyeronateGenerator
3-[5-(1-oxo-4-Hexen-2-ynyl)-2-furanyl]-2-propenoic acid, 9ciHMDB
(2Z)-3-{5-[(4E)-hex-4-en-2-ynoyl]furan-2-yl}prop-2-enoateGenerator
3-[5-(1-Oxo-4-hexen-2-ynyl)-2-furanyl]-2-propenoic acid, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP2.58ALOGPS
logP2.44ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.69 m³·mol⁻¹ChemAxon
Polarizability23.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H10O4
IUPAC name(2Z)-3-{5-[(4E)-hex-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid
InChI IdentifierInChI=1S/C13H10O4/c1-2-3-4-5-11(14)12-8-6-10(17-12)7-9-13(15)16/h2-3,6-9H,1H3,(H,15,16)/b3-2+,9-7-
InChI KeyDMVOIMZYBMLJHN-XKURDXHJSA-N
Isomeric SMILESC\C=C\C#CC(=O)C1=CC=C(O1)\C=C/C(O)=O
Average Molecular Weight230.2161
Monoisotopic Molecular Weight230.057908808
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
  • Furan
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • 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 67.82%; H 4.38%; O 27.80%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSWyeronic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0cdi-4930000000-91e0b7fbef41f56a2d19Spectrum
Predicted GC-MSWyeronic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0080-9760000000-5c58086800980ec92a36Spectrum
Predicted GC-MSWyeronic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-1390000000-8add7c35bc6339f5a9c9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-5910000000-2c3bc6d8d0fbf235ecaeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9300000000-6481beb9505bb2e2e78fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2390000000-7530a2825ffd6a7dafafSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02du-6940000000-cdee835c97e9d259ee14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9500000000-3e4a2393a8db3049f809Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3090000000-53b0dd3711f936e299baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fu-9740000000-f9a4c8dfe306965d845dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02bk-9400000000-162a679a4073c9b91fcbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-1590000000-9f913f554c1f2afb14c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9410000000-a961bc59fefe3237736dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9200000000-cecd40c2d2e63ede2874Spectrum
NMRNot Available
ChemSpider ID30777329
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39141
CRC / DFC (Dictionary of Food Compounds) IDLMF15-B:LMF15-B
EAFUS IDNot Available
Dr. Duke IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference