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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:55 UTC
Update Date2023-02-21 17:24:36 UTC
HMDB IDHMDB0035088
Secondary Accession Numbers
  • HMDB35088
Metabolite Identification
Common NameFurfuryl thioacetate
DescriptionFurfuryl thioacetate 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. Furfuryl thioacetate is a burnt, coffee, and nutty tasting compound. Furfuryl thioacetate has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fats and oils, and robusta coffees (Coffea canephora). This could make furfuryl thioacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Furfuryl thioacetate.
Structure
Thumb
Synonyms
ValueSource
Furfuryl thioacetic acidGenerator
Acetic acid, thio-, S-furfuryl esterHMDB
Ethanethioic acid, S-(2-furanylmethyl) esterHMDB
FEMA 3162HMDB
Furfurylthiol acetateHMDB
S-(2-Furanylmethyl) ethanethioateHMDB
S-(2-Furanylmethyl)ethanethioate, 9ciHMDB
S-(2-Furylmethyl) ethanethioateHMDB
S-Furfuryl ethanethioateHMDB
S-Furfuryl thioacetateHMDB
1-{[(furan-2-yl)methyl]sulphanyl}ethan-1-oneGenerator
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one
Traditional Name1-[(furan-2-ylmethyl)sulfanyl]ethanone
CAS Registry Number13678-68-7
SMILES
CC(=O)SCC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyLQOUTUIIYXYBQW-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point90.00 to 92.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility5513 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.503 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013715
KNApSAcK IDNot Available
Chemspider ID55565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61660
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024401
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.. .