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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:00 UTC
Update Date2019-07-23 06:09:20 UTC
HMDB IDHMDB0031716
Secondary Accession Numbers
  • HMDB31716
Metabolite Identification
Common Name3-(Methylthio)-1-propanol
Description3-(Methylthio)-1-propanol, also known as methionol or 3-(methylsulfanyl)-1-propanol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. An alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. 3-(Methylthio)-1-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(Methylthio)-1-propanol is a sweet, onion, and potato tasting compound. Outside of the human body, 3-(Methylthio)-1-propanol has been detected, but not quantified in, several different foods, such as beans, lemon grass, mollusks, limes, and orange bell peppers. This could make 3-(methylthio)-1-propanol a potential biomarker for the consumption of these foods.
Structure
Data?1563862160
Synonyms
ValueSource
3-(Methylthio)propyl alcoholChEBI
3-Hydroxypropyl methyl sulfideChEBI
3-Methylmercapto-1-propanolChEBI
gamma-Methylmercaptopropyl alcoholChEBI
MethionolChEBI
3-Hydroxypropyl methyl sulphideGenerator
g-Methylmercaptopropyl alcoholGenerator
Γ-methylmercaptopropyl alcoholGenerator
3-(Methylsulfanyl)-1-propanolHMDB
3-(Methylsulfanyl)propan-1-olHMDB
3-(Methylsulfanyl)propanolHMDB
3-(Methylsulfanyl)propanol (methionol)HMDB
3-(Methylthio)propanolHMDB
3-Methylsulfanyl-1-propanolHMDB
3-Methylsulfanyl-propan-1-olHMDB
3-MethylthiopropanolHMDB
3-Methylthiopropyl alcoholHMDB
FEMA 3415HMDB
gamma-Hydroxypropyl methyl sulfideHMDB
Laquo gammaraquo -methylmercaptopropyl alcoholHMDB
Methyl 3-hydroxypropylsulfideHMDB
MethylmercaptopropanolHMDB
Chemical FormulaC4H10OS
Average Molecular Weight106.187
Monoisotopic Molecular Weight106.045235632
IUPAC Name3-(methylsulfanyl)propan-1-ol
Traditional Namemethionol
CAS Registry Number505-10-2
SMILES
CSCCCO
InChI Identifier
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChI KeyCZUGFKJYCPYHHV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility33.1 g/LALOGPS
logP0.32ALOGPS
logP0.49ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.1 m³·mol⁻¹ChemAxon
Polarizability12.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f50Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f50Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r2-9000000000-34c36a40670c8de33c28Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-41202754d4ee11ff7fcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9500000000-49e15e6d1eaae7a037baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052u-9100000000-e136b908cf3f3fea1dd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fa5649deb8a729215ea8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-9500000000-8ae73a9d14b70bc1e6d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-061d0545db429dc401a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-06b804c9a42c5717d621Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9100000000-332b40f5beb6c58ca81fSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008379
KNApSAcK IDNot Available
Chemspider ID10016
KEGG Compound IDNot Available
BioCyc IDCPD-7037
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10448
PDB IDNot Available
ChEBI ID49019
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .