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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

2012-09-11 19:03:00 UTC

Update Date

2023-02-21 17:24:06 UTC

HMDB ID

HMDB0034247

Secondary Accession Numbers

HMDB34247

Metabolite Identification

Common Name

2-(Methoxymethyl)furan

Description

2-(Methoxymethyl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-(Methoxymethyl)furan is a coffee and roasted tasting compound. 2-(Methoxymethyl)furan has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, nuts, and robusta coffees (Coffea canephora). This could make 2-(methoxymethyl)furan a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(Methoxymethyl)furan.

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-(Methoxymethyl)-furan	HMDB
2-(Methoxymethyl)furan, 9ci	HMDB
2-Furfuryl methyl ether	HMDB
FEMA 3159	HMDB
Furfuryl methyl ether	HMDB
Methyl furfuryl ether	HMDB

Chemical Formula

C₆H₈O₂

Average Molecular Weight

112.1265

Monoisotopic Molecular Weight

112.0524295

IUPAC Name

2-(methoxymethyl)furan

Traditional Name

furan, 2-(methoxymethyl)-

CAS Registry Number

13679-46-4

SMILES

COCC1=CC=CO1

InChI Identifier

InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3

InChI Key

GANSPRKOWQQXPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0034247)
Cytoplasm (HMDB: HMDB0034247)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034247)

Source

Exogenous

Food

Food (HMDB: HMDB0034247)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0034247)
Coffea (HMDB: HMDB0034247)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034247)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034247)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	134.00 to 135.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	11270 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.009 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.1 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.91	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	30.02 m³·mol⁻¹	ChemAxon
Polarizability	11.9 Å³	ChemAxon
Number of Rings	1	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]+	120.626	31661259
DarkChem	[M-H]-	118.292	31661259
DeepCCS	[M+H]+	128.242	30932474
DeepCCS	[M-H]-	126.347	30932474
DeepCCS	[M-2H]-	161.729	30932474
DeepCCS	[M+Na]+	136.079	30932474
AllCCS	[M+H]+	122.1	32859911
AllCCS	[M+H-H2O]+	117.2	32859911
AllCCS	[M+NH4]+	126.7	32859911
AllCCS	[M+Na]+	128.1	32859911
AllCCS	[M-H]-	121.8	32859911
AllCCS	[M+Na-2H]-	124.4	32859911
AllCCS	[M+HCOO]-	127.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Methoxymethyl)furan	COCC1=CC=CO1	1194.5	Standard polar	33892256
2-(Methoxymethyl)furan	COCC1=CC=CO1	827.8	Standard non polar	33892256
2-(Methoxymethyl)furan	COCC1=CC=CO1	816.7	Semi 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-(Methoxymethyl)furan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-a4e3b4ef378d4d144adc	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Methoxymethyl)furan 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-(Methoxymethyl)furan 10V, Positive-QTOF	splash10-03di-0900000000-75d9ce1e6a2af6a961ac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Positive-QTOF	splash10-03di-3900000000-da21835515af802149b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Positive-QTOF	splash10-0a4i-9000000000-44a57450dacc3823bed5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 10V, Negative-QTOF	splash10-03di-0900000000-de8b7b39beb140653f1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Negative-QTOF	splash10-03di-4900000000-be21239a502e3576d1ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Negative-QTOF	splash10-0ugj-9000000000-f7359c12c3c391f7f182	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 10V, Negative-QTOF	splash10-03xr-9700000000-a3ae29e0f2ffce27c0bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Negative-QTOF	splash10-014i-9000000000-4f982eb2066fe9bf837a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Negative-QTOF	splash10-014j-9000000000-b58595efa6d1182d2daf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 10V, Positive-QTOF	splash10-00m0-9000000000-d2ca72e3e5f31ece5217	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Positive-QTOF	splash10-001i-9000000000-817305795358b193bf91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Positive-QTOF	splash10-001i-9000000000-29fcfd206d1caa228b5b	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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

FDB012560

KNApSAcK ID

Not Available

Chemspider ID

55566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61661

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1024351

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-(Methoxymethyl)furan (HMDB0034247)

MOL for HMDB0034247 (2-(Methoxymethyl)furan)

3D MOL for HMDB0034247 (2-(Methoxymethyl)furan)

3D SDF for HMDB0034247 (2-(Methoxymethyl)furan)

3D-SDF for HMDB0034247 (2-(Methoxymethyl)furan)

PDB for HMDB0034247 (2-(Methoxymethyl)furan)

3D PDB for HMDB0034247 (2-(Methoxymethyl)furan)

SMILES for HMDB0034247 (2-(Methoxymethyl)furan)

INCHI for HMDB0034247 (2-(Methoxymethyl)furan)

Structure for HMDB0034247 (2-(Methoxymethyl)furan)

3D Structure for HMDB0034247 (2-(Methoxymethyl)furan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra