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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:02 UTC
Update Date2022-03-07 02:56:27 UTC
HMDB IDHMDB0040055
Secondary Accession Numbers
  • HMDB40055
Metabolite Identification
Common NameEthyl 3-[(2-furanylmethyl)thio]propanoate
DescriptionEthyl 3-[(2-furanylmethyl)thio]propanoate 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. Ethyl 3-[(2-furanylmethyl)thio]propanoate is an animal, coffee, and garlic tasting compound. Based on a literature review very few articles have been published on Ethyl 3-[(2-furanylmethyl)thio]propanoate.
Structure
Data?1563863482
Synonyms
ValueSource
Ethyl 3-[(2-furanylmethyl)thio]propanoic acidGenerator
Ethyl 3-((2-furanylmethyl)thio)propanoateHMDB
Ethyl 3-(furfurylthio)propionateHMDB
Ethyl beta-furfuryl-alpha-thiopropionateHMDB
FEMA 3674HMDB
Propanoic acid, 3-((2-furanylmethyl)thio)-, ethyl esterHMDB
Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl esterHMDB
Ethyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoic acidGenerator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoateGenerator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoic acidGenerator
Chemical FormulaC10H14O3S
Average Molecular Weight214.281
Monoisotopic Molecular Weight214.066365004
IUPAC Nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
Traditional Nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
CAS Registry Number94278-27-0
SMILES
CCOC(=O)CCSCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
InChI KeyZKCVVCLCYIXCOD-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
  • Furan
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • 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 Point120.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility260.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.503 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.4ALOGPS
logP1.86ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.45 m³·mol⁻¹ChemAxon
Polarizability23.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.9831661259
DarkChem[M-H]-142.77831661259
DeepCCS[M+H]+147.71430932474
DeepCCS[M-H]-144.4930932474
DeepCCS[M-2H]-181.21730932474
DeepCCS[M+Na]+156.76430932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+148.832859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-151.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 3-[(2-furanylmethyl)thio]propanoateCCOC(=O)CCSCC1=CC=CO12275.1Standard polar33892256
Ethyl 3-[(2-furanylmethyl)thio]propanoateCCOC(=O)CCSCC1=CC=CO11536.8Standard non polar33892256
Ethyl 3-[(2-furanylmethyl)thio]propanoateCCOC(=O)CCSCC1=CC=CO11554.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-ce11290e1a1a72834e382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Negative-QTOFsplash10-03di-2940000000-9712ba86d626fdd480ac2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Negative-QTOFsplash10-03di-4900000000-de92227b40a07c45d3ea2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Negative-QTOFsplash10-03e9-9300000000-cdd6e99a9aadc1661d332016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Negative-QTOFsplash10-02t9-5900000000-0821b7cb24bf5cd738de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Negative-QTOFsplash10-03di-2900000000-ef1c174207b54ea7e0c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Negative-QTOFsplash10-0cdi-9100000000-d849e004d78e1b1df3602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Positive-QTOFsplash10-014i-1940000000-c4bb2ccce679117c635f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Positive-QTOFsplash10-02t9-4900000000-8169640973f7b3e986882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Positive-QTOFsplash10-0a4i-9300000000-039e149563dc2cef6c9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Positive-QTOFsplash10-0gb9-4900000000-6ce271d26ca6fbc005ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Positive-QTOFsplash10-001i-9400000000-311d982e3ad62ce784f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Positive-QTOFsplash10-001i-9000000000-64821c6bf4c76e76cb982021-09-24Wishart LabView Spectrum
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 IDFDB019742
KNApSAcK IDNot Available
Chemspider ID484157
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound556940
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005511
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.. .