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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:26 UTC
Update Date2019-07-23 06:31:21 UTC
HMDB IDHMDB0040044
Secondary Accession Numbers
  • HMDB40044
Metabolite Identification
Common Name2-(5-Methyl-2-furanyl)pyrrolidine
Description2-(5-Methyl-2-furanyl)pyrrolidine, also known as 2-methyl-5-(2-pyrrolidinyl)furan, 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-(5-Methyl-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?1563863481
Synonyms
ValueSource
2-Methyl-5-(2-pyrrolidinyl)furanHMDB
Chemical FormulaC9H13NO
Average Molecular Weight151.2056
Monoisotopic Molecular Weight151.099714043
IUPAC Name2-(5-methylfuran-2-yl)pyrrolidine
Traditional Name2-(5-methylfuran-2-yl)pyrrolidine
CAS Registry Number118248-27-4
SMILES
CC1=CC=C(O1)C1CCCN1
InChI Identifier
InChI=1S/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3
InChI KeyLGGXPKQFJZIICN-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 Solubility1.45 g/LALOGPS
logP1.26ALOGPS
logP1.26ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)9.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.06 m³·mol⁻¹ChemAxon
Polarizability17.58 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, Positivesplash10-00di-6900000000-fb01b4ae92d94dac3c3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-021141393acc35f2f5c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-7850c41f61de2341a510Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9000000000-56a4a1fee51d800849f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c62ba66773ec63c6a846Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-cdebc9d302f019099581Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-ddb195e283b5e6a3fbc7Spectrum
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 IDFDB019731
KNApSAcK IDNot Available
Chemspider ID3902725
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4715419
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.. .