Showing Compound 1-(2-Furanylmethyl)-1H-pyrrole (FDB002022)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:12 UTC

Update date

2020-02-24 19:10:24 UTC

Primary ID

FDB002022

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-(2-Furanylmethyl)-1H-pyrrole

Description

1-(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. 1-(2-Furanylmethyl)-1H-pyrrole is a coffee, fruity, and green tasting compound. 1-(2-Furanylmethyl)-1H-pyrrole is found, on average, in the highest concentration within beer. 1-(2-Furanylmethyl)-1H-pyrrole has also been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), cereals and cereal products, nuts, coffee and coffee products, and breakfast cereal. This could make 1-(2-furanylmethyl)-1H-pyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Furanylmethyl)-1H-pyrrole.

CAS Number

1438-94-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(2-Furanmethyl)-1H-pyrrole	HMDB
1-(2-furanmethyl)-1H-pyrrole	biospider
1-(2-Furanylmethyl)-1H-pyrrole (furfurylpyrrole)	HMDB
1-(2-furanylmethyl)-1H-pyrrole (furfurylpyrrole)	biospider
1-(2-FurfuryI)pyrrole	HMDB
1-(2-Furfuryl)-1H-pyrrole	HMDB
1-(2-Furfuryl)-pyrrole	HMDB
1-(2-furfuryl)-pyrrole	biospider
1-(2-Furfuryl)pyrrole	HMDB
1-(2-Furylmethyl)-1H-pyrrole	HMDB

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.06	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H9NO

IUPAC name

1-(furan-2-ylmethyl)-1H-pyrrole

InChI Identifier

InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2

InChI Key

BTBFUBUCCJKJOZ-UHFFFAOYSA-N

Isomeric SMILES

C(N1C=CC=C1)C1=CC=CO1

Average Molecular Weight

147.1739

Monoisotopic Molecular Weight

147.068413915

Classification

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Substituted 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp1 77-79°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.45%; H 6.16%; N 9.52%; O 10.87%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-(2-Furanylmethyl)-1H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-a4ed3813da0368b9e074	Spectrum
Predicted GC-MS	1-(2-Furanylmethyl)-1H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-8c9212f6b79bf98e7b1d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-34b6d47c76cc23cd5366	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-7d500f0d9313da2ea681	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-cee8774114096ffb7c55	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-f02631ac995c7dc5436f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ta-9300000000-76d552f5b7a5e570493c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-5900000000-5a0eac817a79cf1200eb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-9400000000-7cf7d869d11e7f3156b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-9100000000-ebb08a4e806275c04306	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-46c7adeffe51c18a37d6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-8c35c839c3999c6f24f9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mo-9500000000-42aa3fdfd706123603d3	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

14312

ChEMBL ID

CHEMBL3187231

KEGG Compound ID

Not Available

Pubchem Compound ID

15037

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30204

CRC / DFC (Dictionary of Food Compounds) ID

CDC38-P:CDC38-P

EAFUS ID

1432

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1028491

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
coffee	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.