| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:05:57 UTC |
|---|
| Update date | 2019-11-26 02:59:36 UTC |
|---|
| Primary ID | FDB003806 |
|---|
| Secondary Accession Numbers | |
|---|
| Chemical Information |
|---|
| FooDB Name | Methyl-beta-methylthiopropionate |
|---|
| Description | Methyl 3-(methylthio)propanoate, also known as 3-methylsulfanyl-propionic acid methyl ester or methyl beta -methylmercaptopropionate, is a member of the class of compounds known as methyl esters. Methyl esters 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 soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 3-(methylthio)propanoate is a sweet, garlic, and onion tasting compound found in alcoholic beverages and fruits, which makes methyl 3-(methylthio)propanoate a potential biomarker for the consumption of these food products. Methyl 3-(methylthio)propanoate exists in all eukaryotes, ranging from yeast to humans. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Methyl 3-(methylthio)propanoic acid | Generator | | 3-Methylsulfanyl-propionic acid methyl ester | HMDB | | 3-Methylsulfanyl-propionate methyl ester | HMDB | | 3-Methylsulphanyl-propionate methyl ester | HMDB | | 3-Methylsulphanyl-propionic acid methyl ester | HMDB | | 3-(Methylthio)propanoic acid methyl ester | HMDB | | FEMA 2720 | HMDB | | Methyl 3-(methylmercapto)propionate | HMDB | | Methyl 3-(methylsulfanyl)propanoate | HMDB | | Methyl 3-(methylthio)propionate | HMDB | | Methyl 3-methylthiopropanoate | HMDB | | Methyl 3-methylthiopropionate | HMDB | | Methyl beta -methylmercaptopropionate | HMDB | | Methyl beta -methylthiopropionate | HMDB | | Methyl beta-methiopropionate | HMDB | | Methyl beta-methylmercaptopropionate | HMDB | | Methyl beta-methylthiopropionate | HMDB | | Methyl ester OF 3-(methylthio)propanoic acid | HMDB | | Methyl methylthiopropanoate | HMDB | | Methyl-3-(methylthio)propionate | HMDB | | Methyl-3-methylmercaptopropionate | HMDB | | Propanoic acid, 3-(methylthio)-, methyl ester | HMDB | | Propionic acid, 3-(methylthio)-, methyl ester | HMDB | | Propionic acid, 3-(methylthio)-, methyl ester (8ci) | HMDB | | Methyl 3-(methylsulfanyl)propanoic acid | HMDB | | Methyl 3-(methylsulphanyl)propanoate | HMDB | | Methyl 3-(methylsulphanyl)propanoic acid | HMDB | | Methyl-b-methylthiopropionate | HMDB | | Methyl-b-methylthiopropionic acid | HMDB | | Methyl-beta-methylthiopropionic acid | HMDB | | Methyl-β-methylthiopropionate | HMDB | | Methyl-β-methylthiopropionic acid | HMDB |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C5H10O2S |
|---|
| IUPAC name | methyl 3-(methylsulfanyl)propanoate |
|---|
| InChI Identifier | InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 |
|---|
| InChI Key | DMMJVMYCBULSIS-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | COC(=O)CCSC |
|---|
| Average Molecular Weight | 134.197 |
|---|
| Monoisotopic Molecular Weight | 134.040150254 |
|---|
| Classification |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Carboxylic acid derivatives |
|---|
| Direct Parent | Methyl 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 Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | beta-Methylthiopropionic acid methyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9100000000-13f2f62d0814467520cc | Spectrum | | Predicted GC-MS | beta-Methylthiopropionic acid methyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f79-2900000000-4e832d271171a7aad876 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9500000000-fc6001e286c89a081fa0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9100000000-b3f08108acef20297649 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9200000000-16886e456d436d5d70e6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-292f9d16150712448f12 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-71e8eb706dd4eea9e25d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gw0-9700000000-719d5e9cacaade09311c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fr-9000000000-b5a6045ebd5cb11d791b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-0beb55df43a6882b5422 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | METHYL-BETA-METHYLTHIOPROPIONATE |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
|---|
