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Record Information
Version3.6
Creation Date2012-09-12 03:15:34 UTC
Update Date2016-02-11 03:54:38 UTC
HMDB IDHMDB41566
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-5-(methylthio)furan
Description2-Methyl-5-(methylthio)furan is found in coffee and coffee products. 2-Methyl-5-(methylthio)furan is a constituent of roasted coffee aroma. 2-Methyl-5-(methylthio)furan is a flavouring agent.
Structure
Thumb
Synonyms
ValueSource
2-Methyl-5-(methylsulfanyl)furanHMDB
2-Methyl-5-(methylthio)-furanHMDB
2-Methyl-5-(methylthio)furan, 9ciHMDB
2-Methyl-5-methylthiofuranHMDB
FEMA 3366HMDB
Methyl 5-methylfuryl sulfideHMDB
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number13678-59-6
SMILESNot Available
InChI Identifier
InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3
InChI KeyInChIKey=RESBOJMQOGJOMW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkylarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAlkylarylthioethers
Direct ParentAlkylarylthioethers
Alternative Parents
Substituents
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Flavoring Agent
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB021556
KNApSAcK IDNot Available
Chemspider ID55562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB41566
Metagene LinkHMDB41566
METLIN IDNot Available
PubChem Compound61657
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.