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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:32:17 UTC

Update Date

2023-02-21 17:19:09 UTC

HMDB ID

HMDB0029728

Secondary Accession Numbers

HMDB29728

Metabolite Identification

Common Name

2-Ethyl-5-methylfuran

Description

2-Ethyl-5-methylfuran, also known as furan, 2-methyl, 5-ethyl, 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-Ethyl-5-methylfuran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2-Ethyl-5-methylfuran.

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-Ethyl-5-methyl-furan	ChEBI
2-Methyl-5-ethylfuran	ChEBI
Furan, 2-methyl, 5-ethyl	HMDB

Chemical Formula

C₇H₁₀O

Average Molecular Weight

110.1537

Monoisotopic Molecular Weight

110.073164942

IUPAC Name

2-ethyl-5-methylfuran

Traditional Name

1-ethyl-5-methylfuran

CAS Registry Number

1703-52-2

SMILES

CCC1=CC=C(C)O1

InChI Identifier

InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

InChI Key

NBXLPPVOZWYADY-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
Organic oxygen 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

Membrane (HMDB: HMDB0029728)
Cell membrane (HMDB: HMDB0029728)

Excreta

Biofluid or Excreta

Feces (PMID: 19167006)

Source

Endogenous

Endogenous (HMDB: HMDB0029728)

Exogenous

Food

Food (HMDB: HMDB0029728)

Exogenous (HMDB: HMDB0029728)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	118.00 to 119.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	329.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.340 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.68 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.04	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.39 m³·mol⁻¹	ChemAxon
Polarizability	13.04 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]+	122.171	31661259
DarkChem	[M-H]-	119.98	31661259
DeepCCS	[M+H]+	130.639	30932474
DeepCCS	[M-H]-	128.549	30932474
DeepCCS	[M-2H]-	164.411	30932474
DeepCCS	[M+Na]+	139.146	30932474
AllCCS	[M+H]+	119.9	32859911
AllCCS	[M+H-H2O]+	114.9	32859911
AllCCS	[M+NH4]+	124.6	32859911
AllCCS	[M+Na]+	126.0	32859911
AllCCS	[M-H]-	123.9	32859911
AllCCS	[M+Na-2H]-	126.4	32859911
AllCCS	[M+HCOO]-	129.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-5-methylfuran	CCC1=CC=C(C)O1	1039.7	Standard polar	33892256
2-Ethyl-5-methylfuran	CCC1=CC=C(C)O1	826.4	Standard non polar	33892256
2-Ethyl-5-methylfuran	CCC1=CC=C(C)O1	797.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Ethyl-5-methylfuran EI-B (Non-derivatized)	splash10-01ow-9300000000-de13a28b3f047b042199	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethyl-5-methylfuran EI-B (Non-derivatized)	splash10-01ow-9300000000-de13a28b3f047b042199	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-5-methylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-9400000000-3ff52df5c1d7b662ac7c	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-5-methylfuran 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-Ethyl-5-methylfuran 10V, Positive-QTOF	splash10-03di-0900000000-db1b488733eea62a8a0f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 20V, Positive-QTOF	splash10-03di-4900000000-5d43642d84efd927eb96	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 40V, Positive-QTOF	splash10-0uxr-9000000000-c5ee9773f88619491b12	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 10V, Negative-QTOF	splash10-0a4i-0900000000-7a199b6341556d3b6423	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 20V, Negative-QTOF	splash10-0a4i-3900000000-29c62efb89d39a2d9fe0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 40V, Negative-QTOF	splash10-0fr6-9000000000-e3f1e478d333545b34b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 10V, Negative-QTOF	splash10-0a4i-0900000000-c40ef0865fca1383c08e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 20V, Negative-QTOF	splash10-0a4i-9500000000-4a97c24c3caf9ec13685	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 40V, Negative-QTOF	splash10-0udj-9000000000-548dbe7e99b248c6445c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 10V, Positive-QTOF	splash10-03xu-9200000000-cd9fbccae3de159e9928	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 20V, Positive-QTOF	splash10-0gcc-9000000000-8c1ef8e79603ad95e6fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-5-methylfuran 40V, Positive-QTOF	splash10-0frl-9000000000-732e259b1cdfb652ccef	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21280206	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21280206	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21280206	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24811995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19167006	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	24811995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohn's disease	24811995	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]

Associated OMIM IDs

266600 (Crohn's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000924

KNApSAcK ID

Not Available

Chemspider ID

66942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74346

PDB ID

Not Available

ChEBI ID

88617

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1175471

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-Ethyl-5-methylfuran (HMDB0029728)

MOL for HMDB0029728 (2-Ethyl-5-methylfuran)

3D MOL for HMDB0029728 (2-Ethyl-5-methylfuran)

3D SDF for HMDB0029728 (2-Ethyl-5-methylfuran)

3D-SDF for HMDB0029728 (2-Ethyl-5-methylfuran)

PDB for HMDB0029728 (2-Ethyl-5-methylfuran)

3D PDB for HMDB0029728 (2-Ethyl-5-methylfuran)

SMILES for HMDB0029728 (2-Ethyl-5-methylfuran)

INCHI for HMDB0029728 (2-Ethyl-5-methylfuran)

Structure for HMDB0029728 (2-Ethyl-5-methylfuran)

3D Structure for HMDB0029728 (2-Ethyl-5-methylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra