Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 19:03:37 UTC |
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Update Date | 2021-09-26 23:14:32 UTC |
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HMDB ID | HMDB0257914 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (4R)-4-Hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile |
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Description | 4-hydroxy-4-{6-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl}butanenitrile belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 4-hydroxy-4-{6-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl}butanenitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4r)-4-hydroxy-4-[6-[(5r)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4R)-4-Hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COCC1CN(C(=O)O1)C1=CC2=C(C=C1)N=C(S2)C(O)CCC#N InChI=1S/C16H17N3O4S/c1-22-9-11-8-19(16(21)23-11)10-4-5-12-14(7-10)24-15(18-12)13(20)3-2-6-17/h4-5,7,11,13,20H,2-3,8-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H17N3O4S |
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Average Molecular Weight | 347.39 |
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Monoisotopic Molecular Weight | 347.093977213 |
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IUPAC Name | 4-hydroxy-4-{6-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl}butanenitrile |
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Traditional Name | 4-hydroxy-4-{6-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl}butanenitrile |
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CAS Registry Number | Not Available |
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SMILES | COCC1CN(C(=O)O1)C1=CC2=C(C=C1)N=C(S2)C(O)CCC#N |
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InChI Identifier | InChI=1S/C16H17N3O4S/c1-22-9-11-8-19(16(21)23-11)10-4-5-12-14(7-10)24-15(18-12)13(20)3-2-6-17/h4-5,7,11,13,20H,2-3,8-9H2,1H3 |
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InChI Key | ZMMDIASCSLFNFE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazoles |
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Sub Class | Not Available |
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Direct Parent | Benzothiazoles |
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Alternative Parents | |
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Substituents | - 1,3-benzothiazole
- Oxazolidinone
- Benzenoid
- Azole
- Oxazolidine
- Heteroaromatic compound
- Thiazole
- Carbamic acid ester
- Secondary alcohol
- Dialkyl ether
- Ether
- Carbonitrile
- Nitrile
- Oxacycle
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Cyanide
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Aromatic alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 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 - (4R)-4-Hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6w-8396000000-8fad52df73a8e10b5e27 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4R)-4-Hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4R)-4-Hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4R)-4-Hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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