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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:14 UTC
Update Date2019-07-23 06:31:23 UTC
HMDB IDHMDB0040059
Secondary Accession Numbers
  • HMDB40059
Metabolite Identification
Common Name(±)-2-(2-Furanyl)pyrrolidine
Description(±)-2-(2-Furanyl)pyrrolidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group (±)-2-(2-Furanyl)pyrrolidine is a very strong basic compound (based on its pKa). Putative proline-derived Maillard product formed in model reactions with 1-pyrroline and ascorbic acid.
Structure
Data?1563863483
Synonyms
ValueSource
2-(2-Furyl)pyrrolidineHMDB
Chemical FormulaC8H11NO
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
IUPAC Name2-(furan-2-yl)pyrrolidine
Traditional Name2-(furan-2-yl)pyrrolidine
CAS Registry NumberNot Available
SMILES
C1CNC(C1)C1=CC=CO1
InChI Identifier
InChI=1S/C8H11NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2
InChI KeyLIFJPSLQRGQNMM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Heteroaromatic compound
  • Pyrrolidine
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.13 g/LALOGPS
logP0.81ALOGPS
logP1.06ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.91 m³·mol⁻¹ChemAxon
Polarizability15.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05gr-9600000000-7d14d3c0bcc37da0d7a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cb186d74c4168b4686d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-19e75f728c6d29e820ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdx-9000000000-7a5ef6f2361f25402fd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ef160407bce3508a4bd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-611976fa174b5ce947ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-5d862d3d7d373e773cd0Spectrum
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 IDFDB019746
KNApSAcK IDNot Available
Chemspider ID2908730
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3675988
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .