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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 17:32:15 UTC

Update Date

2023-02-21 17:19:07 UTC

HMDB ID

HMDB0029721

Secondary Accession Numbers

HMDB29721

Metabolite Identification

Common Name

2,3,5-Trimethylfuran

Description

2,3,5-Trimethylfuran 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. Based on a literature review a significant number of articles have been published on 2,3,5-Trimethylfuran.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,5-Trimethyl-furan	HMDB

Chemical Formula

C₇H₁₀O

Average Molecular Weight

110.1537

Monoisotopic Molecular Weight

110.073164942

IUPAC Name

2,3,5-trimethylfuran

Traditional Name

2,3,5-trimethylfuran

CAS Registry Number

10504-04-8

SMILES

CC1=CC(C)=C(C)O1

InChI Identifier

InChI=1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3

InChI Key

NJXZFRUNHWKHEC-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: HMDB0029721)
Cell membrane (HMDB: HMDB0029721)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029721)

Source

Endogenous

Endogenous (HMDB: HMDB0029721)

Plant

Coffea (HMDB: HMDB0029721)

Exogenous

Food

Food (HMDB: HMDB0029721)

Coffee and coffee product

Coffee

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

Coffee and coffee products (FooDB: FOOD00861)

Exogenous (HMDB: HMDB0029721)

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	126.00 to 127.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	295.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.175 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	2.62	ALOGPS
logP	2.03	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	-1.6	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	0	ChemAxon
Refractivity	33.91 m³·mol⁻¹	ChemAxon
Polarizability	13.14 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]+	122.843	31661259
DarkChem	[M-H]-	120.371	31661259
DeepCCS	[M+H]+	133.611	30932474
DeepCCS	[M-H]-	131.336	30932474
DeepCCS	[M-2H]-	167.318	30932474
DeepCCS	[M+Na]+	142.294	30932474
AllCCS	[M+H]+	119.0	32859911
AllCCS	[M+H-H2O]+	114.1	32859911
AllCCS	[M+NH4]+	123.6	32859911
AllCCS	[M+Na]+	125.0	32859911
AllCCS	[M-H]-	119.0	32859911
AllCCS	[M+Na-2H]-	121.6	32859911
AllCCS	[M+HCOO]-	124.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,5-Trimethylfuran	CC1=CC(C)=C(C)O1	1028.7	Standard polar	33892256
2,3,5-Trimethylfuran	CC1=CC(C)=C(C)O1	810.8	Standard non polar	33892256
2,3,5-Trimethylfuran	CC1=CC(C)=C(C)O1	822.4	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 - 2,3,5-Trimethylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-8900000000-a5c762feb3836ffab143	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5-Trimethylfuran 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 - 2,3,5-Trimethylfuran 10V, Positive-QTOF	splash10-03di-0900000000-a3bb728c39ef0b1c8d1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 20V, Positive-QTOF	splash10-03di-8900000000-1a2307ecc9d2a495bc9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 40V, Positive-QTOF	splash10-0gb9-9000000000-3f1e18e1fe22e0cb5981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 10V, Negative-QTOF	splash10-0a4i-0900000000-5b6acb4b6690b70e8973	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 20V, Negative-QTOF	splash10-0a4i-1900000000-da02e3cbb2cc40c22e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 40V, Negative-QTOF	splash10-014i-9000000000-8986fe999830f9476f36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 10V, Negative-QTOF	splash10-0a4i-1900000000-cb21957a2538ca65aad9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 20V, Negative-QTOF	splash10-0aou-9400000000-b39e59fce48b90512c64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 40V, Negative-QTOF	splash10-0006-9000000000-7e6829d5d305d0350bdd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 10V, Positive-QTOF	splash10-02t9-9300000000-a8e835535802dc4613e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 20V, Positive-QTOF	splash10-014l-9000000000-77dda922d94b7706a93b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trimethylfuran 40V, Positive-QTOF	splash10-014l-9000000000-2f00400bf6e7d2370d67	2021-09-24	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

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

FDB000915

KNApSAcK ID

Not Available

Chemspider ID

451830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

517859

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1435361

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 2,3,5-Trimethylfuran (HMDB0029721)

MOL for HMDB0029721 (2,3,5-Trimethylfuran)

3D MOL for HMDB0029721 (2,3,5-Trimethylfuran)

3D SDF for HMDB0029721 (2,3,5-Trimethylfuran)

3D-SDF for HMDB0029721 (2,3,5-Trimethylfuran)

PDB for HMDB0029721 (2,3,5-Trimethylfuran)

3D PDB for HMDB0029721 (2,3,5-Trimethylfuran)

SMILES for HMDB0029721 (2,3,5-Trimethylfuran)

INCHI for HMDB0029721 (2,3,5-Trimethylfuran)

Structure for HMDB0029721 (2,3,5-Trimethylfuran)

3D Structure for HMDB0029721 (2,3,5-Trimethylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra