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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:06 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037158
Secondary Accession Numbers
  • HMDB37158
Metabolite Identification
Common Name3-[(2-Methyl-3-furanyl)thio]-4-heptanone
Description3-[(2-Methyl-3-furanyl)thio]-4-heptanone belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 3-[(2-Methyl-3-furanyl)thio]-4-heptanone is a meaty and roasted tasting compound. Based on a literature review very few articles have been published on 3-[(2-Methyl-3-furanyl)thio]-4-heptanone.
Structure
Data?1563862986
Synonyms
ValueSource
1,3-Diethylacetonyl 3-methyl-3-furyl sulfideHMDB
3-((2-Methyl-3-furanyl)thio)-4-heptanoneHMDB
3-((2-Methyl-3-furyl)thio)-4-heptanoneHMDB
3-((2-Methyl-3-furyl)thio)heptan-4-oneHMDB
FEMA 3570HMDB
3-[(2-Methylfuran-3-yl)sulphanyl]heptan-4-oneGenerator
Chemical FormulaC12H18O2S
Average Molecular Weight226.335
Monoisotopic Molecular Weight226.10275051
IUPAC Name3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
Traditional Name3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
CAS Registry Number61295-41-8
SMILES
CCCC(=O)C(CC)SC1=C(C)OC=C1
InChI Identifier
InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3
InChI KeyGFRRQSASJZMMJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP3.86ALOGPS
logP3.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.44ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.51 m³·mol⁻¹ChemAxon
Polarizability25.48 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]+152.51831661259
DarkChem[M-H]-147.91131661259
DeepCCS[M+H]+153.5130932474
DeepCCS[M-H]-151.15230932474
DeepCCS[M-2H]-186.03930932474
DeepCCS[M+Na]+161.30730932474
AllCCS[M+H]+152.432859911
AllCCS[M+H-H2O]+148.732859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-156.032859911
AllCCS[M+Na-2H]-156.932859911
AllCCS[M+HCOO]-158.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-[(2-Methyl-3-furanyl)thio]-4-heptanoneCCCC(=O)C(CC)SC1=C(C)OC=C12077.9Standard polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanoneCCCC(=O)C(CC)SC1=C(C)OC=C11502.1Standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanoneCCCC(=O)C(CC)SC1=C(C)OC=C11561.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(CC)SC1=C(C)OC=C11831.7Semi standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(CC)SC1=C(C)OC=C11655.0Standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(CC)SC1=C(C)OC=C11777.4Semi standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(CC)SC1=C(C)OC=C11643.9Standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(CC)SC1=C(C)OC=C12063.6Semi standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(CC)SC1=C(C)OC=C11865.8Standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(CC)SC1=C(C)OC=C12008.5Semi standard non polar33892256
3-[(2-Methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(CC)SC1=C(C)OC=C11857.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03kc-9700000000-2bf228614d8d4f5699cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 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 - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 10V, Positive-QTOFsplash10-004i-1790000000-b0578902e27a3bf8666b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 20V, Positive-QTOFsplash10-0200-9860000000-d16736aa22d08a3e2c612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 40V, Positive-QTOFsplash10-0229-9600000000-f5e018a4106062a951602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 10V, Negative-QTOFsplash10-01t9-1890000000-fa6777ca5f4226a8ecd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 20V, Negative-QTOFsplash10-08fr-4920000000-7c5ce5a098a0368e353e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 40V, Negative-QTOFsplash10-001i-9300000000-ab6466f2c8d5c0285f362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 10V, Negative-QTOFsplash10-03di-4900000000-de3441391642004295a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 20V, Negative-QTOFsplash10-03di-5900000000-5fb5d7031f9f677724832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 40V, Negative-QTOFsplash10-0089-9200000000-3d1b75bb054ba78b93982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 10V, Positive-QTOFsplash10-014i-2940000000-9a96da3b8c0ec7ac948c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 20V, Positive-QTOFsplash10-00or-9500000000-cdd0d4d76a58a01220d62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-[(2-Methyl-3-furanyl)thio]-4-heptanone 40V, Positive-QTOFsplash10-03di-9700000000-34b96083eabceda2084e2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016153
KNApSAcK IDNot Available
Chemspider ID39738
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43598
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .