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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:36:14 UTC

Update Date

2023-02-21 17:27:33 UTC

HMDB ID

HMDB0040059

Secondary Accession Numbers

HMDB40059

Metabolite Identification

Common Name

(±)-2-(2-Furanyl)pyrrolidine

Description

(±)-2-(2-Furanyl)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. Based on a literature review very few articles have been published on (±)-2-(2-Furanyl)pyrrolidine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-Furyl)pyrrolidine	HMDB

Chemical Formula

C₈H₁₁NO

Average Molecular Weight

137.179

Monoisotopic Molecular Weight

137.084063979

IUPAC Name

2-(furan-2-yl)pyrrolidine

Traditional Name

2-(furan-2-yl)pyrrolidine

CAS Registry Number

Not Available

SMILES

C1CNC(C1)C1=CC=CO1

InChI Identifier

InChI=1S/C8H11NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2

InChI Key

LIFJPSLQRGQNMM-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Heteroaromatic compound
Pyrrolidine
Furan
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen 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: HMDB0040059)
Cytoplasm (HMDB: HMDB0040059)

Source

Exogenous

Exogenous (HMDB: HMDB0040059)

Food

Food (HMDB: HMDB0040059)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040059)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.13 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.06	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.17 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.91 m³·mol⁻¹	ChemAxon
Polarizability	15.28 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]+	128.928	31661259
DarkChem	[M-H]-	125.612	31661259
DeepCCS	[M+H]+	134.647	30932474
DeepCCS	[M-H]-	132.384	30932474
DeepCCS	[M-2H]-	168.263	30932474
DeepCCS	[M+Na]+	143.16	30932474
AllCCS	[M+H]+	128.6	32859911
AllCCS	[M+H-H2O]+	123.6	32859911
AllCCS	[M+NH4]+	133.2	32859911
AllCCS	[M+Na]+	134.5	32859911
AllCCS	[M-H]-	129.9	32859911
AllCCS	[M+Na-2H]-	131.1	32859911
AllCCS	[M+HCOO]-	132.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-(2-Furanyl)pyrrolidine	C1CNC(C1)C1=CC=CO1	1635.1	Standard polar	33892256
(??)-2-(2-Furanyl)pyrrolidine	C1CNC(C1)C1=CC=CO1	1065.1	Standard non polar	33892256
(??)-2-(2-Furanyl)pyrrolidine	C1CNC(C1)C1=CC=CO1	1167.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-2-(2-Furanyl)pyrrolidine,1TMS,isomer #1	C[Si](C)(C)N1CCCC1C1=CC=CO1	1361.2	Semi standard non polar	33892256
(±)-2-(2-Furanyl)pyrrolidine,1TMS,isomer #1	C[Si](C)(C)N1CCCC1C1=CC=CO1	1320.3	Standard non polar	33892256
(±)-2-(2-Furanyl)pyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC1C1=CC=CO1	1583.4	Semi standard non polar	33892256
(±)-2-(2-Furanyl)pyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC1C1=CC=CO1	1545.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gr-9600000000-7d14d3c0bcc37da0d7a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 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 - (±)-2-(2-Furanyl)pyrrolidine 10V, Positive-QTOF	splash10-000i-0900000000-cb186d74c4168b4686d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 20V, Positive-QTOF	splash10-000i-2900000000-19e75f728c6d29e820ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 40V, Positive-QTOF	splash10-0fdx-9000000000-7a5ef6f2361f25402fd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 10V, Negative-QTOF	splash10-000i-0900000000-ef160407bce3508a4bd1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 20V, Negative-QTOF	splash10-000i-0900000000-611976fa174b5ce947ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 40V, Negative-QTOF	splash10-0006-9300000000-5d862d3d7d373e773cd0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 10V, Negative-QTOF	splash10-000i-1900000000-05167b9e3fc911d4604a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 20V, Negative-QTOF	splash10-00kr-9700000000-373a211da45779e1b316	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 40V, Negative-QTOF	splash10-00l5-9300000000-e6203eccfc2b63ea2dd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 10V, Positive-QTOF	splash10-00dr-9600000000-cfe988022218a399e17f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 20V, Positive-QTOF	splash10-0079-6900000000-135855ba62bcbd9f5762	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-(2-Furanyl)pyrrolidine 40V, Positive-QTOF	splash10-0f7x-9100000000-9cbb9c2e4fe5b5c69783	2021-09-22	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

FDB019746

KNApSAcK ID

Not Available

Chemspider ID

2908730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3675988

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (±)-2-(2-Furanyl)pyrrolidine (HMDB0040059)

MOL for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

3D MOL for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

3D SDF for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

3D-SDF for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

PDB for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

3D PDB for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

SMILES for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

INCHI for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

Structure for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

3D Structure for HMDB0040059 ((±)-2-(2-Furanyl)pyrrolidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra