Livestock Metabolome Database: Showing metabocard for 2-Methyl-3-furanthiol (LMDB00696)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:40 UTC

Update Date

2016-07-19 23:07:08 UTC

Lmdb

LMDB00696

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methyl-3-furanthiol

Description

2-Methyl-3-furanthiol 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-Methyl-3-furanthiol exists in all eukaryotes, ranging from yeast to plants to humans. 2-Methyl-3-furanthiol is a coconut, fishy, and meaty tasting compound. 2-Methyl-3-furanthiol has been detected, but not quantified in, fishes. This could make 2-methyl-3-furanthiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-furanthiol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl, 3-furanethiol	HMDB
2-Methyl-3-furylmercaptan	HMDB
2-Methyl-3-furylthiol	HMDB
2-Methyl-3-mercaptofuran	HMDB
2-Methyl-3-sulfanylfuran	HMDB
2-Methyl-furan-3-thiol	HMDB
2-Methylfuran-3-thiol	HMDB
3-mercapto-2-Methylfuran	HMDB
FEMA 3188	HMDB
Furan-3-thiol, 2-methyl	HMDB
2-Furanmethanethiol	MeSH, HMDB
2-Methyl-3-furanthiol	MeSH

Chemical Formula

C₅H₆OS

Average Molecular Weight

114.166

Monoisotopic Molecular Weight

114.013935504

IUPAC Name

2-methylfuran-3-thiol

Traditional Name

2-methyl-3-furanthiol

CAS Registry Number

28588-74-1

SMILES

CC1=C(S)C=CO1

InChI Identifier

InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3

InChI Key

RUYNUXHHUVUINQ-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
Arylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.98	ALOGPS
logP	1.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.73 m³·mol⁻¹	ChemAxon
Polarizability	11.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9600000000-eccb55d5343e9c251658	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-6ce4be2b10a4be6f4253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-5a003d9707e021305d2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-0c6649e525494449ad3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cd0db8f4690a0cc11614	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-7900000000-ebb00308f629a9e58257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9000000000-0314ed33cb070beceefa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-5900000000-8a1ec50dfa0a8946063c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9100000000-ee4bec6396e98bfb7203	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-9000000000-4105861bf2311ffad545	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-044l-9200000000-34b37cae372dfad651a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-9500000000-a3eca7df180979578f43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-81e138901f91b42f8616	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Beef Stock Samples

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Beef Stock Samples	Detected and Quantified	0.0741 uM	Not Available	Bovine	21889635	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0036611

FooDB ID

FDB015527

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

31587

ChEBI ID

Not Available

PubChem Compound ID

34286

Kegg Compound ID

Not Available

YMDB ID

YMDB01443

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Methyl-3-furanthiol (LMDB00696)

Structure for LMDB00696 (2-Methyl-3-furanthiol)