Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:04 UTC
Update Date2022-03-07 02:55:25 UTC
HMDB IDHMDB0037614
Secondary Accession Numbers
  • HMDB37614
Metabolite Identification
Common 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.
Structure
Data?1563863061
Synonyms
ValueSource
4,6-Dimethoxy-furo(2,3-b)quinolineHMDB
4,6-dimethoxyfuro[2,3-b]Quinoline, 9ciHMDB
6-Methoxy dictamineHMDB
6-MethoxydictamnineHMDB
CyclocostunolideHMDB
PteleinHMDB
Chemical FormulaC13H11NO3
Average Molecular Weight229.2313
Monoisotopic Molecular Weight229.073893223
IUPAC Name4,6-dimethoxyfuro[2,3-b]quinoline
Traditional Name4,6-dimethoxyfuro[2,3-b]quinoline
CAS Registry Number2221-41-2
SMILES
COC1=CC2=C(C=C1)N=C1OC=CC1=C2OC
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134 - 135 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.70331661259
DarkChem[M-H]-151.61331661259
DeepCCS[M+H]+150.5530932474
DeepCCS[M-H]-148.19230932474
DeepCCS[M-2H]-181.24930932474
DeepCCS[M+Na]+156.64330932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+145.732859911
AllCCS[M+NH4]+153.832859911
AllCCS[M+Na]+155.032859911
AllCCS[M-H]-153.932859911
AllCCS[M+Na-2H]-153.532859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PteleineCOC1=CC2=C(C=C1)N=C1OC=CC1=C2OC2868.9Standard polar33892256
PteleineCOC1=CC2=C(C=C1)N=C1OC=CC1=C2OC2093.1Standard non polar33892256
PteleineCOC1=CC2=C(C=C1)N=C1OC=CC1=C2OC2249.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pteleine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rb-0980000000-187105ad5b49a40f98602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pteleine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pteleine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pteleine , positive-QTOFsplash10-01q0-0980000000-1f2cffa73a14026e55292017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 10V, Positive-QTOFsplash10-001i-0090000000-e3a9eca4891387c54f7d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 20V, Positive-QTOFsplash10-001i-0090000000-7545a9d198cf4528a1352016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 40V, Positive-QTOFsplash10-0uxr-0590000000-1c65ec95373e28d7665e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 10V, Negative-QTOFsplash10-004i-0090000000-259431dbb10036e5f2332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 20V, Negative-QTOFsplash10-004i-0090000000-ca87738429dd5480c07f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 40V, Negative-QTOFsplash10-00xs-0910000000-65ae02ee4b5b80d32fb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 10V, Negative-QTOFsplash10-004i-0090000000-ed4a3dc85d622798a3a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 20V, Negative-QTOFsplash10-004i-0290000000-6b2a9e741706df0a19882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 40V, Negative-QTOFsplash10-00kb-0910000000-7c7444912942490f7de02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 10V, Positive-QTOFsplash10-001i-0090000000-ade84bbaac177e7ac3e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 20V, Positive-QTOFsplash10-001i-0090000000-ade84bbaac177e7ac3e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pteleine 40V, Positive-QTOFsplash10-001i-0590000000-2d4b2ace38b0a93f3d042021-09-24Wishart LabView Spectrum
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 IDFDB016727
KNApSAcK IDC00026477
Chemspider ID140372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound159650
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .