Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:49:42 UTC |
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Update Date | 2022-03-07 02:53:21 UTC |
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HMDB ID | HMDB0032419 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(4-Methyl-5-thiazolyl)ethyl decanoate |
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Description | 2-(4-Methyl-5-thiazolyl)ethyl decanoate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 2-(4-Methyl-5-thiazolyl)ethyl decanoate is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl decanoate. |
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Structure | CCCCCCCCCC(=O)OCCC1=C(C)N=CS1 InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3 |
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Synonyms | Value | Source |
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2-(4-Methyl-5-thiazolyl)ethyl decanoic acid | Generator | 2-(4-Methyl-1,3-thiazol-5-yl)ethyl decanoic acid | HMDB |
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Chemical Formula | C16H27NO2S |
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Average Molecular Weight | 297.456 |
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Monoisotopic Molecular Weight | 297.176249803 |
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IUPAC Name | 2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate |
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Traditional Name | 2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate |
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CAS Registry Number | 101426-31-7 |
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SMILES | CCCCCCCCCC(=O)OCCC1=C(C)N=CS1 |
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InChI Identifier | InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3 |
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InChI Key | RUOLKIITSCGKJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | 4,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 4,5-disubstituted 1,3-thiazole
- Fatty acid ester
- Fatty acyl
- Heteroaromatic compound
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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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 | |
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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 IndicesUnderivatized |
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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 - 2-(4-Methyl-5-thiazolyl)ethyl decanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-5900000000-54ba7a067a9b8b765d11 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Positive-QTOF | splash10-0002-0980000000-b07658f8fa6a78331a3c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Positive-QTOF | splash10-004i-2900000000-233b52661f005adb945c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Positive-QTOF | splash10-054o-9500000000-ab0be5bfa72bdf26da6d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Negative-QTOF | splash10-0f6t-1970000000-ba9366aa874adadae9f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Negative-QTOF | splash10-0fka-3910000000-6e7ecc4c4c9f8b5cfb6f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Negative-QTOF | splash10-0kml-6900000000-9f3ba6ca8dc3dc966aa0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Negative-QTOF | splash10-0002-0590000000-138e575371ca8c29d439 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Negative-QTOF | splash10-03di-4900000000-15c47f2c363dd49544a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Negative-QTOF | splash10-0btc-8900000000-a2826b76bb1e4a14213c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Positive-QTOF | splash10-0002-0190000000-9352d5e9f9e2066ec441 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Positive-QTOF | splash10-0007-1930000000-b0c430c23ec0586b05b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Positive-QTOF | splash10-08i3-9600000000-fdfd454120671322e99f | 2021-09-24 | Wishart Lab | View Spectrum |
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