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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:12:08 UTC
Update Date2019-01-11 19:48:21 UTC
HMDB IDHMDB0034377
Secondary Accession Numbers
  • HMDB34377
Metabolite Identification
Common NameMethyl 3-(methylthio)propanoate
DescriptionMethyl 3-(methylthio)propanoate is found in alcoholic beverages. Methyl 3-(methylthio)propanoate is isolated from pineapple (Ananas comosus), melon, naranjila fruit (Solanum quitoense) and white wine. Methyl 3-(methylthio)propanoate is a flavouring ingredien
Structure
Data?1547236101
Synonyms
ValueSource
3-Methylsulfanyl-propionic acid methyl esterChEMBL
3-Methylsulfanyl-propionate methyl esterGenerator
3-Methylsulphanyl-propionate methyl esterGenerator
3-Methylsulphanyl-propionic acid methyl esterGenerator
Methyl 3-(methylthio)propanoic acidGenerator
3-(methylthio)Propanoic acid methyl esterHMDB
FEMA 2720HMDB
Methyl 3-(methylmercapto)propionateHMDB
Methyl 3-(methylsulfanyl)propanoateHMDB
Methyl 3-(methylthio)propionateHMDB
Methyl 3-methylthiopropanoateHMDB
Methyl 3-methylthiopropionateHMDB
Methyl beta -methylmercaptopropionateHMDB
Methyl beta -methylthiopropionateHMDB
Methyl beta-methiopropionateHMDB
Methyl beta-methylmercaptopropionateHMDB
Methyl beta-methylthiopropionateHMDB
Methyl ester OF 3-(methylthio)propanoic acidHMDB
Methyl methylthiopropanoateHMDB
Methyl-3-(methylthio)propionateHMDB
Methyl-3-methylmercaptopropionateHMDB
Propanoic acid, 3-(methylthio)-, methyl esterHMDB
Propionic acid, 3-(methylthio)-, methyl esterHMDB
Propionic acid, 3-(methylthio)-, methyl ester (8ci)HMDB
Chemical FormulaC5H10O2S
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
IUPAC Namemethyl 3-(methylsulfanyl)propanoate
Traditional Namemethyl 3-(methylsulfanyl)propanoate
CAS Registry Number13532-18-8
SMILES
COC(=O)CCSC
InChI Identifier
InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
InChI KeyDMMJVMYCBULSIS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 Solubility11 g/LALOGPS
logP0.73ALOGPS
logP0.98ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.49 m³·mol⁻¹ChemAxon
Polarizability14.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-13f2f62d0814467520ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-2900000000-4e832d271171a7aad876JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9500000000-fc6001e286c89a081fa0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9100000000-b3f08108acef20297649JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-16886e456d436d5d70e6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-292f9d16150712448f12JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-71e8eb706dd4eea9e25dJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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
FoodDB IDFDB012754
KNApSAcK IDNot Available
Chemspider ID55549
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61641
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.. .