Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:33:41 UTC
Update Date2023-02-21 17:27:23 UTC
HMDB IDHMDB0040011
Secondary Accession Numbers
  • HMDB40011
Metabolite Identification
Common Name3-(2-Furanylmethyl)-1H-pyrrole
Description3-(2-Furanylmethyl)-1H-pyrrole belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Based on a literature review very few articles have been published on 3-(2-Furanylmethyl)-1H-pyrrole.
Structure
Data?1677000443
Synonyms
ValueSource
3-FurfurylpyrroleHMDB
Chemical FormulaC9H9NO
Average Molecular Weight147.1739
Monoisotopic Molecular Weight147.068413915
IUPAC Name3-(furan-2-ylmethyl)-1H-pyrrole
Traditional Name3-(furan-2-ylmethyl)-1H-pyrrole
CAS Registry Number118248-36-5
SMILES
C(C1=CC=CO1)C1=CNC=C1
InChI Identifier
InChI=1S/C9H9NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-5,7,10H,6H2
InChI KeyJDTQSHKXSIWHGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentSubstituted pyrroles
Alternative Parents
Substituents
  • Substituted pyrrole
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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 Solubility568 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.63 g/LALOGPS
logP2.2ALOGPS
logP2.05ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.9ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.93 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.1 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.08831661259
DarkChem[M-H]-130.35631661259
DeepCCS[M+H]+133.63230932474
DeepCCS[M-H]-130.73330932474
DeepCCS[M-2H]-167.33630932474
DeepCCS[M+Na]+142.82430932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-128.932859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Furanylmethyl)-1H-pyrroleC(C1=CC=CO1)C1=CNC=C12337.7Standard polar33892256
3-(2-Furanylmethyl)-1H-pyrroleC(C1=CC=CO1)C1=CNC=C11226.2Standard non polar33892256
3-(2-Furanylmethyl)-1H-pyrroleC(C1=CC=CO1)C1=CNC=C11360.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(2-Furanylmethyl)-1H-pyrrole,1TMS,isomer #1C[Si](C)(C)N1C=CC(CC2=CC=CO2)=C11510.4Semi standard non polar33892256
3-(2-Furanylmethyl)-1H-pyrrole,1TMS,isomer #1C[Si](C)(C)N1C=CC(CC2=CC=CO2)=C11507.3Standard non polar33892256
3-(2-Furanylmethyl)-1H-pyrrole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC(CC2=CC=CO2)=C11767.0Semi standard non polar33892256
3-(2-Furanylmethyl)-1H-pyrrole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC(CC2=CC=CO2)=C11692.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-8900000000-b4a82cba349b88b58aea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 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 - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Positive-QTOFsplash10-0002-0900000000-69f2c55fd3074cf4b3772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Positive-QTOFsplash10-00rt-1900000000-50d63febbbc605563bbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Positive-QTOFsplash10-0fai-9100000000-580800649db28275b0a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Negative-QTOFsplash10-0002-0900000000-d0ad09bb61b6a19f8e662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Negative-QTOFsplash10-0002-0900000000-357ac24a1d9b8d2f08d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Negative-QTOFsplash10-014r-8900000000-788d38245b2c9357a3f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Positive-QTOFsplash10-0002-1900000000-a48e1f2d5549071736902021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Positive-QTOFsplash10-0002-5900000000-e31f871816313c4a211b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Positive-QTOFsplash10-0udl-9300000000-77cd4d3ffdc16eccf6732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Negative-QTOFsplash10-0002-0900000000-46c7adeffe51c18a37d62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Negative-QTOFsplash10-00kb-8900000000-ce7cec1fd53337d8b1252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Negative-QTOFsplash10-0006-9500000000-b3992f3bfd85610434b52021-09-25Wishart 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+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 IDFDB019693
KNApSAcK IDNot Available
Chemspider ID30777391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14363437
PDB IDNot Available
ChEBI ID168522
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881451
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.. .