Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:07:26 UTC
Update Date2023-02-21 17:25:01 UTC
HMDB IDHMDB0036055
Secondary Accession Numbers
  • HMDB36055
Metabolite Identification
Common NameFurapiole
DescriptionFurapiole belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Furapiole is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, furapiole has been detected, but not quantified in, herbs and spices. This could make furapiole a potential biomarker for the consumption of these foods.
Structure
Data?1677000301
Synonyms
ValueSource
2,3-Dihydro-7-methoxy-2-methyl-5,6-methylenedioxybenzofuranHMDB
6,7-Dihydro-4-methoxy-6-methylfuro-[2,3-F]-1,3-benzodioxole, 9ciHMDB
Chemical FormulaC11H12O4
Average Molecular Weight208.2106
Monoisotopic Molecular Weight208.073558872
IUPAC Name8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene
Traditional Name8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-triene
CAS Registry Number70874-90-7
SMILES
COC1=C2OC(C)CC2=CC2=C1OCO2
InChI Identifier
InChI=1S/C11H12O4/c1-6-3-7-4-8-10(14-5-13-8)11(12-2)9(7)15-6/h4,6H,3,5H2,1-2H3
InChI KeyQHNWPNSDEURBAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Coumaran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.41 g/LALOGPS
logP1.83ALOGPS
logP1.74ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.48 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.45231661259
DarkChem[M-H]-145.20431661259
DeepCCS[M+H]+141.91630932474
DeepCCS[M-H]-138.41330932474
DeepCCS[M-2H]-175.65730932474
DeepCCS[M+Na]+151.19630932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.332859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-148.332859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FurapioleCOC1=C2OC(C)CC2=CC2=C1OCO22664.6Standard polar33892256
FurapioleCOC1=C2OC(C)CC2=CC2=C1OCO21671.0Standard non polar33892256
FurapioleCOC1=C2OC(C)CC2=CC2=C1OCO21622.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furapiole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-2910000000-18dbd35ebba31505f1cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furapiole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 10V, Positive-QTOFsplash10-0a4i-0290000000-cc335c2c91b4e52be4452016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 20V, Positive-QTOFsplash10-053r-0940000000-6d26b548a4ae4194f35e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 40V, Positive-QTOFsplash10-0fs9-0900000000-2203342d2812dca591e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 10V, Negative-QTOFsplash10-0a4i-0090000000-c8fd021d862b709008882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 20V, Negative-QTOFsplash10-0a4i-0790000000-221eb02b949efc8a9a502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 40V, Negative-QTOFsplash10-00mo-1900000000-d6e154ebde2bac9b705a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 10V, Positive-QTOFsplash10-0a4i-0090000000-f1b9a89f9653fb07743a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 20V, Positive-QTOFsplash10-0a4i-0090000000-901e606f92ade89296332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 40V, Positive-QTOFsplash10-015c-2900000000-5dfd95ccf8887aa59ab22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 10V, Negative-QTOFsplash10-0a4i-0090000000-01af25d4eb5cb12278e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 20V, Negative-QTOFsplash10-0a4i-0290000000-745e421787597d56ae3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furapiole 40V, Negative-QTOFsplash10-08gl-9810000000-2d12dce998b81c8a5d2e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB014877
KNApSAcK IDNot Available
Chemspider ID137441
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156052
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.. .