Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:43 UTC
Update Date2023-02-21 17:27:31 UTC
HMDB IDHMDB0040049
Secondary Accession Numbers
  • HMDB40049
Metabolite Identification
Common Name1-[(5-Methyl-2-furanyl)methyl]pyrrolidine
Description1-[(5-Methyl-2-furanyl)methyl]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. 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. Based on a literature review very few articles have been published on 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine.
Structure
Data?1677000451
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4527 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.88131661259
DarkChem[M-H]-135.43831661259
DeepCCS[M+H]+143.83630932474
DeepCCS[M-H]-141.3730932474
DeepCCS[M-2H]-176.99130932474
DeepCCS[M+Na]+152.04930932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-141.632859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-[(5-Methyl-2-furanyl)methyl]pyrrolidineCC1=CC=C(CN2CCCC2)O11587.9Standard polar33892256
1-[(5-Methyl-2-furanyl)methyl]pyrrolidineCC1=CC=C(CN2CCCC2)O11264.9Standard non polar33892256
1-[(5-Methyl-2-furanyl)methyl]pyrrolidineCC1=CC=C(CN2CCCC2)O11211.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-844b9771b849eda000562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 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 - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 10V, Positive-QTOFsplash10-014i-1900000000-46200a0e83101c7f677b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 20V, Positive-QTOFsplash10-0159-6900000000-4f7c9eeaaade4ae1a3412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 40V, Positive-QTOFsplash10-0zna-9000000000-1530879faf528d8b593a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 10V, Negative-QTOFsplash10-03di-0900000000-a19b3b4c936dc54f66a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 20V, Negative-QTOFsplash10-03k9-8900000000-e9b4330f2758fd8c36692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 40V, Negative-QTOFsplash10-0fk9-9100000000-a9c125a0bb8ffb38b2c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 10V, Negative-QTOFsplash10-03di-0900000000-58a1ad83de666f1c9bb72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 20V, Negative-QTOFsplash10-03kd-6900000000-cada7744404b8ca249f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 40V, Negative-QTOFsplash10-0006-9100000000-4ae2ba2bc94f1d9bd04b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 10V, Positive-QTOFsplash10-00lr-9400000000-2c14460217bf5801c1762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 20V, Positive-QTOFsplash10-00lr-9400000000-ac003b3112f5e0715e1a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine 40V, Positive-QTOFsplash10-0ff9-9300000000-21efd88d255fed0acf4b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 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 ID173458
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881711
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.. .