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Methyl-3-methylthioproprionate (YMDB01750)

Identification
YMDB IDYMDB01750
NameMethyl-3-methylthioproprionate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMethyl 3-(methylthio)propanoate, also known as methyl-b-methylthiopropionic acid or methyl beta -methylmercaptopropionate, 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. Based on a literature review a small amount of articles have been published on Methyl 3-(methylthio)propanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 3-Methylsulfanyl-propionate methyl ester
  • 3-Methylsulfanyl-propionic acid methyl ester
  • 3-Methylsulphanyl-propionate methyl ester
  • 3-Methylsulphanyl-propionic acid methyl ester
  • Methyl 3-(methylthio)propanoic acid
  • 3-(Methylthio)propanoic acid methyl ester
  • FEMA 2720
  • Methyl 3-(methylmercapto)propionate
  • Methyl 3-(methylsulfanyl)propanoate
  • Methyl 3-(methylthio)propionate
  • Methyl 3-methylthiopropanoate
  • Methyl 3-methylthiopropionate
  • Methyl beta -methylmercaptopropionate
  • Methyl beta -methylthiopropionate
  • Methyl beta-methiopropionate
  • Methyl beta-methylmercaptopropionate
  • Methyl beta-methylthiopropionate
  • Methyl ester OF 3-(methylthio)propanoic acid
  • Methyl methylthiopropanoate
  • Methyl-3-(methylthio)propionate
  • Methyl-3-methylmercaptopropionate
  • Propanoic acid, 3-(methylthio)-, methyl ester
  • Propionic acid, 3-(methylthio)-, methyl ester
  • Propionic acid, 3-(methylthio)-, methyl ester (8ci)
  • Methyl 3-(methylsulfanyl)propanoic acid
  • Methyl 3-(methylsulphanyl)propanoate
  • Methyl 3-(methylsulphanyl)propanoic acid
  • Methyl-b-methylthiopropionate
  • Methyl-b-methylthiopropionic acid
  • Methyl-beta-methylthiopropionic acid
  • Methyl-β-methylthiopropionate
  • Methyl-β-methylthiopropionic acid
CAS number13532-18-8
WeightAverage: 134.197
Monoisotopic: 134.040150254
InChI KeyDMMJVMYCBULSIS-UHFFFAOYSA-N
InChIInChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
IUPAC Namemethyl 3-(methylsulfanyl)propanoate
Traditional IUPAC Namemethyl 3-(methylsulfanyl)propanoate
Chemical FormulaC5H10O2S
SMILESCOC(=O)CCSC
Chemical Taxonomy
Description 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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
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
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-13f2f62d0814467520ccJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-2900000000-4e832d271171a7aad876JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9500000000-fc6001e286c89a081fa0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9100000000-b3f08108acef20297649JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-16886e456d436d5d70e6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-292f9d16150712448f12JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-71e8eb706dd4eea9e25dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gw0-9700000000-719d5e9cacaade09311cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-9000000000-b5a6045ebd5cb11d791bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-0beb55df43a6882b5422JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0034377
Pubchem Compound ID61641
Kegg IDNot Available
ChemSpider ID55549
FOODB IDFDB003806
Wikipedia IDNot Available
BioCyc IDNot Available