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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:22:33 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039837

Secondary Accession Numbers

HMDB39837

Metabolite Identification

Common Name

2-(2-Furanyl)-3-piperidinol

Description

2-(2-Furanyl)-3-piperidinol 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)-3-piperidinol.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.469   6.585   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.468   5.815   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   12                                                       
CONECT    7    3    9   11                                                  
CONECT    8    4    9   12                                                  
CONECT    9    7    8   10                                                  
CONECT   10    5    9                                                       
CONECT   11    7                                                            
CONECT   12    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-Furanyl)-3-hydroxypiperidine	HMDB
2-(3-Hydroxy-2-piperidinyl)furan	HMDB

Chemical Formula

C₉H₁₃NO₂

Average Molecular Weight

167.205

Monoisotopic Molecular Weight

167.094628665

IUPAC Name

2-(furan-2-yl)piperidin-3-ol

Traditional Name

2-(furan-2-yl)piperidin-3-ol

CAS Registry Number

Not Available

SMILES

OC1CCCNC1C1=CC=CO1

InChI Identifier

InChI=1S/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2

InChI Key

KPVVMDIEDRJBAF-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
Piperidine
Furan
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Oxacycle
Secondary amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organopnictogen 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: HMDB0039837)
Cytoplasm (HMDB: HMDB0039837)

Source

Exogenous

Food

Food (HMDB: HMDB0039837)

Not Available

Nutrient (HMDB: HMDB0039837)

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	14 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.43	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.87 m³·mol⁻¹	ChemAxon
Polarizability	18.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.56	31661259
DarkChem	[M-H]-	132.822	31661259
DeepCCS	[M+H]+	138.557	30932474
DeepCCS	[M-H]-	136.24	30932474
DeepCCS	[M-2H]-	172.304	30932474
DeepCCS	[M+Na]+	147.38	30932474
AllCCS	[M+H]+	137.5	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	141.9	32859911
AllCCS	[M+Na]+	143.2	32859911
AllCCS	[M-H]-	137.9	32859911
AllCCS	[M+Na-2H]-	138.6	32859911
AllCCS	[M+HCOO]-	139.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Furanyl)-3-piperidinol	OC1CCCNC1C1=CC=CO1	2131.4	Standard polar	33892256
2-(2-Furanyl)-3-piperidinol	OC1CCCNC1C1=CC=CO1	1327.1	Standard non polar	33892256
2-(2-Furanyl)-3-piperidinol	OC1CCCNC1C1=CC=CO1	1399.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Furanyl)-3-piperidinol,1TMS,isomer #1	C[Si](C)(C)OC1CCCNC1C1=CC=CO1	1576.3	Semi standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,1TMS,isomer #2	C[Si](C)(C)N1CCCC(O)C1C1=CC=CO1	1615.9	Semi standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,2TMS,isomer #1	C[Si](C)(C)OC1CCCN([Si](C)(C)C)C1C1=CC=CO1	1643.4	Semi standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,2TMS,isomer #1	C[Si](C)(C)OC1CCCN([Si](C)(C)C)C1C1=CC=CO1	1609.5	Standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCNC1C1=CC=CO1	1804.8	Semi standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCC(O)C1C1=CC=CO1	1852.6	Semi standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CO1	2074.2	Semi standard non polar	33892256
2-(2-Furanyl)-3-piperidinol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CO1	2004.8	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)-3-piperidinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-4900000000-5cde7a90742bcbac2878	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Furanyl)-3-piperidinol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9810000000-a8841ffc27f88e12ffef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Furanyl)-3-piperidinol 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)-3-piperidinol 10V, Positive-QTOF	splash10-0uxr-0900000000-decae3fe82286d3ceaeb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 20V, Positive-QTOF	splash10-0udi-2900000000-535f4eeba7b8764814c6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 40V, Positive-QTOF	splash10-00lr-9200000000-49d862c0268d6a114d45	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 10V, Negative-QTOF	splash10-014i-0900000000-25035925b1c1703fcb1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 20V, Negative-QTOF	splash10-014j-1900000000-e76b755f00301f77f63c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 40V, Negative-QTOF	splash10-00kf-9000000000-006fd18d15216d4ae7d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 10V, Positive-QTOF	splash10-0udi-2900000000-a59bf35fa996991f35c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 20V, Positive-QTOF	splash10-0gc0-9700000000-44b3ceaea0d4d9c39397	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 40V, Positive-QTOF	splash10-053r-9200000000-21bd9e3e6b8133969726	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 10V, Negative-QTOF	splash10-014i-0900000000-5ffbd08d9b563e0a1e74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 20V, Negative-QTOF	splash10-014j-9500000000-7462017be9263ee90474	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-piperidinol 40V, Negative-QTOF	splash10-03dm-9700000000-f5a20167e6b76d4a237e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

FDB019490

KNApSAcK ID

Not Available

Chemspider ID

27259391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82413815

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)-3-piperidinol (HMDB0039837)

MOL for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

3D MOL for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

3D SDF for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

3D-SDF for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

PDB for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

3D PDB for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

SMILES for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

INCHI for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

Structure for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

3D Structure for HMDB0039837 (2-(2-Furanyl)-3-piperidinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra