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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:33:41 UTC

Update Date

2023-02-21 17:27:23 UTC

HMDB ID

HMDB0040011

Secondary Accession Numbers

HMDB40011

Metabolite Identification

Common Name

3-(2-Furanylmethyl)-1H-pyrrole

Description

3-(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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Furfurylpyrrole	HMDB

Chemical Formula

C₉H₉NO

Average Molecular Weight

147.1739

Monoisotopic Molecular Weight

147.068413915

IUPAC Name

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

Traditional Name

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

CAS Registry Number

118248-36-5

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 Key

JDTQSHKXSIWHGV-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.

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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040011)
Cytoplasm (HMDB: HMDB0040011)

Source

Exogenous

Food

Food (HMDB: HMDB0040011)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040011)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	568 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.63 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.05	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	17.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.1 m³·mol⁻¹	ChemAxon
Polarizability	15.69 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.088	31661259
DarkChem	[M-H]-	130.356	31661259
DeepCCS	[M+H]+	133.632	30932474
DeepCCS	[M-H]-	130.733	30932474
DeepCCS	[M-2H]-	167.336	30932474
DeepCCS	[M+Na]+	142.824	30932474
AllCCS	[M+H]+	129.6	32859911
AllCCS	[M+H-H2O]+	124.7	32859911
AllCCS	[M+NH4]+	134.2	32859911
AllCCS	[M+Na]+	135.5	32859911
AllCCS	[M-H]-	128.9	32859911
AllCCS	[M+Na-2H]-	129.6	32859911
AllCCS	[M+HCOO]-	130.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Furanylmethyl)-1H-pyrrole	C(C1=CC=CO1)C1=CNC=C1	2337.7	Standard polar	33892256
3-(2-Furanylmethyl)-1H-pyrrole	C(C1=CC=CO1)C1=CNC=C1	1226.2	Standard non polar	33892256
3-(2-Furanylmethyl)-1H-pyrrole	C(C1=CC=CO1)C1=CNC=C1	1360.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Furanylmethyl)-1H-pyrrole,1TMS,isomer #1	C[Si](C)(C)N1C=CC(CC2=CC=CO2)=C1	1510.4	Semi standard non polar	33892256
3-(2-Furanylmethyl)-1H-pyrrole,1TMS,isomer #1	C[Si](C)(C)N1C=CC(CC2=CC=CO2)=C1	1507.3	Standard non polar	33892256
3-(2-Furanylmethyl)-1H-pyrrole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=CC(CC2=CC=CO2)=C1	1767.0	Semi standard non polar	33892256
3-(2-Furanylmethyl)-1H-pyrrole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=CC(CC2=CC=CO2)=C1	1692.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-8900000000-b4a82cba349b88b58aea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Positive-QTOF	splash10-0002-0900000000-69f2c55fd3074cf4b377	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Positive-QTOF	splash10-00rt-1900000000-50d63febbbc605563bbc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Positive-QTOF	splash10-0fai-9100000000-580800649db28275b0a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Negative-QTOF	splash10-0002-0900000000-d0ad09bb61b6a19f8e66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Negative-QTOF	splash10-0002-0900000000-357ac24a1d9b8d2f08d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Negative-QTOF	splash10-014r-8900000000-788d38245b2c9357a3f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Positive-QTOF	splash10-0002-1900000000-a48e1f2d554907173690	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Positive-QTOF	splash10-0002-5900000000-e31f871816313c4a211b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Positive-QTOF	splash10-0udl-9300000000-77cd4d3ffdc16eccf673	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 10V, Negative-QTOF	splash10-0002-0900000000-46c7adeffe51c18a37d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 20V, Negative-QTOF	splash10-00kb-8900000000-ce7cec1fd53337d8b125	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furanylmethyl)-1H-pyrrole 40V, Negative-QTOF	splash10-0006-9500000000-b3992f3bfd85610434b5	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019693

KNApSAcK ID

Not Available

Chemspider ID

30777391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14363437

PDB ID

Not Available

ChEBI ID

168522

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-(2-Furanylmethyl)-1H-pyrrole (HMDB0040011)

MOL for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

3D MOL for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

3D SDF for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

3D-SDF for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

PDB for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

3D PDB for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

SMILES for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

INCHI for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

Structure for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

3D Structure for HMDB0040011 (3-(2-Furanylmethyl)-1H-pyrrole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra