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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:12:08 UTC
Update Date2023-02-21 17:24:12 UTC
HMDB IDHMDB0034377
Secondary Accession Numbers
  • HMDB34377
Metabolite Identification
Common NameMethyl 3-(methylthio)propanoate
DescriptionMethyl 3-(methylthio)propanoate, also known as methyl beta -methylmercaptopropionate or fema 2720, 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. Methyl 3-(methylthio)propanoate is found, on average, in the highest concentration within pineapples. This could make methyl 3-(methylthio)propanoate a potential biomarker for the consumption of these foods.
Structure
Data?1677000252
Synonyms
ValueSource
Methyl 3-(methylthio)propanoic acidGenerator
3-Methylsulfanyl-propionic acid methyl esterHMDB
3-Methylsulfanyl-propionate methyl esterHMDB
3-Methylsulphanyl-propionate methyl esterHMDB
3-Methylsulphanyl-propionic acid methyl esterHMDB
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
Methyl 3-(methylsulfanyl)propanoic acidHMDB
Methyl 3-(methylsulphanyl)propanoateHMDB
Methyl 3-(methylsulphanyl)propanoic acidHMDB
Methyl-b-methylthiopropionateHMDB
Methyl-b-methylthiopropionic acidHMDB
Methyl-beta-methylthiopropionic acidHMDB
Methyl-β-methylthiopropionateHMDB
Methyl-β-methylthiopropionic acidHMDB
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
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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point74.00 to 75.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP0.842 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.08531661259
DarkChem[M-H]-123.12631661259
DeepCCS[M+H]+131.67530932474
DeepCCS[M-H]-129.5430932474
DeepCCS[M-2H]-165.12230932474
DeepCCS[M+Na]+139.68730932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 3-(methylthio)propanoateCOC(=O)CCSC1552.8Standard polar33892256
Methyl 3-(methylthio)propanoateCOC(=O)CCSC1057.3Standard non polar33892256
Methyl 3-(methylthio)propanoateCOC(=O)CCSC1068.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-(methylthio)propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-13f2f62d0814467520cc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-(methylthio)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 - Methyl 3-(methylthio)propanoate 10V, Positive-QTOFsplash10-0f79-2900000000-4e832d271171a7aad8762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 20V, Positive-QTOFsplash10-000i-9500000000-fc6001e286c89a081fa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 40V, Positive-QTOFsplash10-0a6r-9100000000-b3f08108acef202976492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 10V, Negative-QTOFsplash10-0002-9200000000-16886e456d436d5d70e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 20V, Negative-QTOFsplash10-0002-9100000000-292f9d16150712448f122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 40V, Negative-QTOFsplash10-0002-9000000000-71e8eb706dd4eea9e25d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 10V, Positive-QTOFsplash10-0gw0-9700000000-719d5e9cacaade09311c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 20V, Positive-QTOFsplash10-08fr-9000000000-b5a6045ebd5cb11d791b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 40V, Positive-QTOFsplash10-0002-9000000000-0beb55df43a6882b54222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-(methylthio)propanoate 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB003806
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007021
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.. .