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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:26 UTC
Update Date2019-07-23 06:05:53 UTC
HMDB IDHMDB0030204
Secondary Accession Numbers
  • HMDB30204
Metabolite Identification
Common Name1-(2-Furanylmethyl)-1H-pyrrole
Description1-(2-Furanylmethyl)-1H-pyrrole is found in alcoholic beverages. 1-(2-Furanylmethyl)-1H-pyrrole is one of the constits. of the aroma of coffee also present in bread, roasted almond, popcorn, malt, roasted chicken, beer and sandalwood oil. 1-(2-Furanylmethyl)-1H-pyrrole is a flavour ingredien
Structure
Data?1563861953
Synonyms
ValueSource
1-(2-Furanmethyl)-1H-pyrroleHMDB
1-(2-Furanylmethyl)-1H-pyrrole (furfurylpyrrole)HMDB
1-(2-FurfuryI)pyrroleHMDB
1-(2-Furfuryl)-1H-pyrroleHMDB
1-(2-Furfuryl)-pyrroleHMDB
1-(2-Furfuryl)pyrroleHMDB
1-(2-Furylmethyl)-1H-pyrroleHMDB
1-Furfuryl-1H-pyrroleHMDB
1-Furfuryl-pyrroleHMDB
1-FurfurylpyrroleHMDB
1H-Pyrrole, 1-(2-furfuryl)HMDB
2-FurfurylpyrroleHMDB
FEMA 3284HMDB
N-(2-Furfuryl)pyrroleHMDB
N-Furfuryl pyrroleHMDB
N-FurfurylpyrroleHMDB
Chemical FormulaC9H9NO
Average Molecular Weight147.1739
Monoisotopic Molecular Weight147.068413915
IUPAC Name1-(furan-2-ylmethyl)-1H-pyrrole
Traditional Name1-(furan-2-ylmethyl)pyrrole
CAS Registry Number1438-94-4
SMILES
C(N1C=CC=C1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChI KeyBTBFUBUCCJKJOZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.86ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.63 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-a4ed3813da0368b9e074JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8c9212f6b79bf98e7b1dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-34b6d47c76cc23cd5366JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-7d500f0d9313da2ea681JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cee8774114096ffb7c55JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-f02631ac995c7dc5436fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ta-9300000000-76d552f5b7a5e570493cJSpectraViewer | MoNA
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
FoodDB IDFDB002022
KNApSAcK IDNot Available
Chemspider ID14312
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15037
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.. .