Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2019-11-26 03:13:41 UTC
Primary IDFDB016727
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePteleine
DescriptionPteleine belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Pteleine has been detected, but not quantified in, herbs and spices. This could make pteleine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pteleine.
CAS Number2221-41-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.08ALOGPS
logP2.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.7 m³·mol⁻¹ChemAxon
Polarizability23.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H11NO3
IUPAC name4,6-dimethoxyfuro[2,3-b]quinoline
InChI IdentifierInChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3
InChI KeyALLQMEDAYDKMIO-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C=C1)N=C1OC=CC1=C2OC
Average Molecular Weight229.2313
Monoisotopic Molecular Weight229.073893223
Classification
Description Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassFuranoquinolines
Direct ParentFuranoquinolines
Alternative Parents
Substituents
  • Furanoquinoline
  • Furopyridine
  • Anisole
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPteleine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01rb-0980000000-187105ad5b49a40f9860Spectrum
Predicted GC-MSPteleine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPteleine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , positivesplash10-01q0-0980000000-1f2cffa73a14026e55292017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-e3a9eca4891387c54f7d2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-7545a9d198cf4528a1352016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0590000000-1c65ec95373e28d7665e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-259431dbb10036e5f2332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-ca87738429dd5480c07f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xs-0910000000-65ae02ee4b5b80d32fb82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-ed4a3dc85d622798a3a42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0290000000-6b2a9e741706df0a19882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-0910000000-7c7444912942490f7de02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-ade84bbaac177e7ac3e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-ade84bbaac177e7ac3e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0590000000-2d4b2ace38b0a93f3d042021-09-24View Spectrum
NMRNot Available
ChemSpider ID140372
ChEMBL IDCHEMBL486165
KEGG Compound IDNot Available
Pubchem Compound ID159650
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37614
CRC / DFC (Dictionary of Food Compounds) IDGNK63-R:KST08-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00026477
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 / 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