Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:45:59 UTC |
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Update Date | 2023-02-21 17:21:24 UTC |
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HMDB ID | HMDB0031857 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(Methylthio)propanal |
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Description | 3-(Methylthio)propanal, also known as 3-methylsulfanylpropanal or 4-thiapentanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)propanal is a beef, cooked potato, and creamy tasting compound. 3-(Methylthio)propanal has been detected, but not quantified, in several different foods, such as anises, sparkleberries, oats, passion fruits, and hard wheats. |
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Structure | InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 |
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Synonyms | Value | Source |
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3-(Methylmercapto)propionaldehyde | ChEBI | 3-(Methylthio)propionaldehyde | ChEBI | 3-Methylsulfanylpropanal | ChEBI | 4-Thiapentanal | ChEBI | beta-(Methylmercapto)propionaldehyde | ChEBI | beta-(Methylthio)propionaldehyde | ChEBI | Methional | ChEBI | 3-Methylsulphanylpropanal | Generator | b-(Methylmercapto)propionaldehyde | Generator | Β-(methylmercapto)propionaldehyde | Generator | b-(Methylthio)propionaldehyde | Generator | Β-(methylthio)propionaldehyde | Generator | 3-(Methylsulfanyl)propanal | HMDB | 3-(methylthio)-1-Propanal | HMDB | 3-(methylthio)-Propanal | HMDB | 3-(methylthio)-Propionaldehyde | HMDB | 3-(methylthio)Propanal (methional) | HMDB | 3-(methylthio)Propionaldehyde (methional) | HMDB | 3-(methylthio)Propionaldehyde, 8ci | HMDB | 3-(Methylthiol)propanal | HMDB | 3-(methythio)-Propanal | HMDB | 3-methylmercapto-Propionaldehyde | HMDB | 3-Methylmercaptopropyl aldehyde | HMDB | 3-Methylsulfanyl-propanal | HMDB | 3-Methylsulfanyl-propionaldehyde | HMDB | 3-methylthio-Propionaldehyde | HMDB | 3-Methylthiopropanal | HMDB | 3-Methylthiopropional | HMDB | 3-[methylthio]Propionaldehyde | HMDB | beta -(methylmercapto)Propionaldehyde | HMDB | beta -(methylthio)Propionaldehyde | HMDB | C4H8OS | HMDB | FEMA 2747 | HMDB | Methylmercaptoaldehyde | HMDB | Methylmercaptopropionaldehyde | HMDB, MeSH | Methylmercaptopropionic aldehyde | HMDB | MMP | HMDB | 3-(Methylthio)propanal | ChEBI |
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Chemical Formula | C4H8OS |
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Average Molecular Weight | 104.171 |
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Monoisotopic Molecular Weight | 104.029585568 |
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IUPAC Name | 3-(methylsulfanyl)propanal |
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Traditional Name | methional |
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CAS Registry Number | 3268-49-3 |
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SMILES | CSCCC=O |
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InChI Identifier | InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 |
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InChI Key | CLUWOWRTHNNBBU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alpha-hydrogen aldehydes |
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Alternative Parents | |
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Substituents | - Alpha-hydrogen aldehyde
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3-(Methylthio)propanal | CSCCC=O | 1440.6 | Standard polar | 33892256 | 3-(Methylthio)propanal | CSCCC=O | 866.1 | Standard non polar | 33892256 | 3-(Methylthio)propanal | CSCCC=O | 902.8 | Semi standard non polar | 33892256 |
Derivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Methylthio)propanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-06te-9000000000-4807e06b8a63d984ac05 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Methylthio)propanal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Methylthio)propanal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-002b-9100000000-c6f971bdc3194b1472b9 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Positive-QTOF | splash10-0a4i-6900000000-2f4d7565698ebc2b2c41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Positive-QTOF | splash10-0a4i-9200000000-91279520473dca329874 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Positive-QTOF | splash10-0a4m-9000000000-e4d1ef70f46870bec7ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Negative-QTOF | splash10-0udj-9700000000-9b9c9a5fc3d61f9940f7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Negative-QTOF | splash10-0002-9100000000-2c5b5e03e434209896c2 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Negative-QTOF | splash10-0002-9000000000-a5fc7777138f7fb956d8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Negative-QTOF | splash10-0002-9400000000-62da723270fdcb792275 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Positive-QTOF | splash10-03di-9000000000-ff9c437be9955d96c16e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Positive-QTOF | splash10-03di-9000000000-ff9c437be9955d96c16e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Positive-QTOF | splash10-03di-9000000000-16e45cec53ce9c84d8ae | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Disease References | Nonalcoholic fatty liver disease |
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- Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
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