Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 01:36:46 UTC |
---|
Update Date | 2023-02-21 17:27:36 UTC |
---|
HMDB ID | HMDB0040070 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 5-Ethyl-2,4-dimethylthiazole |
---|
Description | 5-Ethyl-2,4-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 5-Ethyl-2,4-dimethylthiazole is an earthy, meaty, and nutty tasting compound. 5-Ethyl-2,4-dimethylthiazole has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), mushrooms, arabica coffees (Coffea arabica), oyster mushrooms (Pleurotus ostreatus), and nuts. This could make 5-ethyl-2,4-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-2,4-dimethylthiazole. |
---|
Structure | InChI=1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
2,4-Dimethyl-5-ethylthiazole | HMDB | 5-Ethyl-2,4-dimethyl-1,3-thiazole | HMDB | 5-Ethyl-2,4-dimethyl-thiazole | HMDB |
|
---|
Chemical Formula | C7H11NS |
---|
Average Molecular Weight | 141.234 |
---|
Monoisotopic Molecular Weight | 141.061220047 |
---|
IUPAC Name | 5-ethyl-2,4-dimethyl-1,3-thiazole |
---|
Traditional Name | 5-ethyl-2,4-dimethyl-1,3-thiazole |
---|
CAS Registry Number | 38205-61-7 |
---|
SMILES | CCC1=C(C)N=C(C)S1 |
---|
InChI Identifier | InChI=1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3 |
---|
InChI Key | DALUCNUGMDNXET-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Azoles |
---|
Sub Class | Thiazoles |
---|
Direct Parent | 2,4,5-trisubstituted thiazoles |
---|
Alternative Parents | |
---|
Substituents | - 2,4,5-trisubstituted 1,3-thiazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-2,4-dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-3900000000-f390cddc77a44ee60123 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Positive-QTOF | splash10-0006-0900000000-98d982428a7d032b964d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Positive-QTOF | splash10-0006-0900000000-d140f1187148e242368c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Positive-QTOF | splash10-014i-9300000000-59113a3803b96c8d9291 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Negative-QTOF | splash10-0006-6900000000-650799367766c808e87a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Negative-QTOF | splash10-0006-2900000000-3db3904fdf21a5329b84 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Negative-QTOF | splash10-0a4i-9000000000-26c0304d61ba273917a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Positive-QTOF | splash10-0006-0900000000-dd36905950d7029ef136 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Positive-QTOF | splash10-0006-1900000000-83118e8152d960ea7d0c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Positive-QTOF | splash10-00di-9100000000-4a6841781a321b344ef3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Negative-QTOF | splash10-0006-5900000000-16cbad8febd88db5f88c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Negative-QTOF | splash10-052f-9300000000-9833298a414dc587323c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Negative-QTOF | splash10-0abd-9000000000-6a6d8eb0983f9ebcf029 | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|