| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:24:35 UTC |
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| Update date | 2019-11-26 03:21:47 UTC |
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| Primary ID | FDB030511 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 4-methyl-5-(2-phosphonooxyethyl)thiazole |
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| Description | 4-metyl-5-(beta-hydroxyethyl)thiazole phosphate, also known as 4-methyl-5-(2-phosphono-oxyethyl)-thiazole, is a member of the class of compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 4-metyl-5-(beta-hydroxyethyl)thiazole phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4-metyl-5-(beta-hydroxyethyl)thiazole phosphate can be found in a number of food items such as black-eyed pea, chinese chestnut, fireweed, and japanese pumpkin, which makes 4-metyl-5-(beta-hydroxyethyl)thiazole phosphate a potential biomarker for the consumption of these food products. 4-metyl-5-(beta-hydroxyethyl)thiazole phosphate may be a unique S.cerevisiae (yeast) metabolite. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H10NO4PS |
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| IUPAC name | [2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid |
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| InChI Identifier | InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10) |
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| InChI Key | OCYMERZCMYJQQO-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=C(CCOP(O)(O)=O)SC=N1 |
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| Average Molecular Weight | 223.187 |
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| Monoisotopic Molecular Weight | 223.006815015 |
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| Classification |
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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 | - Monoalkyl phosphate
- 4,5-disubstituted 1,3-thiazole
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 4-Metyl-5-(beta-hydroxyethyl)thiazole phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9300000000-4b265fbb33f5d2a284a5 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fr-1970000000-6d53ae2ae5cf22f5c35d | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1900000000-2a7dfc383c0b8f0bc737 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ta-8900000000-f80f35678c9e0a53bfdf | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fr-9170000000-0f15ea5b2875cc1966c8 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-9be355f278967310c343 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-3af10cdc8386468900f8 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fr-0690000000-c5a85288f3c0ae83b359 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-4900000000-5a3ba3a8afe5cee644b5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03gi-9600000000-47caa828201211845c2b | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fs-9050000000-392915fcb08678ef8065 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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