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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:43 UTC
Update Date2019-07-23 06:31:21 UTC
HMDB IDHMDB0040049
Secondary Accession Numbers
  • HMDB40049
Metabolite Identification
Common Name1-[(5-Methyl-2-furanyl)methyl]pyrrolidine
Description1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, also known as 1-(5-methylfurfuryl)pyrrolidine or 5-methyl-2-(N-pyrrolidinomethyl)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. 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine is a very strong basic compound (based on its pKa). Outside of the human body, 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine has been detected, but not quantified in, mollusks. This could make 1-[(5-methyl-2-furanyl)methyl]pyrrolidine a potential biomarker for the consumption of these foods.
Structure
Data?1563863481
Synonyms
ValueSource
1-(5-Methylfurfuryl)pyrrolidineHMDB
5-Methyl-2-(N-pyrrolidinomethyl)furanHMDB
Chemical FormulaC10H15NO
Average Molecular Weight165.2322
Monoisotopic Molecular Weight165.115364107
IUPAC Name1-[(5-methylfuran-2-yl)methyl]pyrrolidine
Traditional Name1-[(5-methylfuran-2-yl)methyl]pyrrolidine
CAS Registry Number61480-99-7
SMILES
CC1=CC=C(CN2CCCC2)O1
InChI Identifier
InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3
InChI KeyIETSEKPJTAMXGM-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
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Pyrrolidine
  • Furan
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

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 Solubility4.14 g/LALOGPS
logP1.98ALOGPS
logP1.58ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)8.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.68 m³·mol⁻¹ChemAxon
Polarizability19.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-844b9771b849eda00056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-46200a0e83101c7f677bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-6900000000-4f7c9eeaaade4ae1a341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zna-9000000000-1530879faf528d8b593aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a19b3b4c936dc54f66a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-8900000000-e9b4330f2758fd8c3669Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-9100000000-a9c125a0bb8ffb38b2c6Spectrum
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 IDFDB019736
KNApSAcK IDNot Available
Chemspider ID461073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529066
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.. .