Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-31 02:57:41 UTC |
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Update Date | 2021-09-26 22:48:57 UTC |
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HMDB ID | HMDB0242446 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide |
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Description | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2r)-n-methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 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 | CNC(=S)C1(CCCCS1=O)C1=CN=CC=C1 InChI=1S/C12H16N2OS2/c1-13-11(16)12(6-2-3-8-17(12)15)10-5-4-7-14-9-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,13,16) |
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Synonyms | Value | Source |
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N-Methyl-1-oxo-2-(pyridin-3-yl)-1-thiane-2-carboimidothioate | HMDB |
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Chemical Formula | C12H16N2OS2 |
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Average Molecular Weight | 268.39 |
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Monoisotopic Molecular Weight | 268.070405491 |
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IUPAC Name | N-methyl-1-oxo-2-(pyridin-3-yl)-1lambda4-thiane-2-carbothioamide |
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Traditional Name | N-methyl-1-oxo-2-(pyridin-3-yl)-1lambda4-thiane-2-carbothioamide |
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CAS Registry Number | Not Available |
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SMILES | CNC(=S)C1(CCCCS1=O)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C12H16N2OS2/c1-13-11(16)12(6-2-3-8-17(12)15)10-5-4-7-14-9-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,13,16) |
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InChI Key | GKEMHVLBZNVZOI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thianes |
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Sub Class | Not Available |
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Direct Parent | Thianes |
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Alternative Parents | |
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Substituents | - Pyridine
- Thiane
- Thioamide
- Heteroaromatic compound
- Sulfoxide
- Thiocarboxylic acid amide
- Sulfinyl compound
- Azacycle
- Thiocarbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organosulfur compound
- 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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 158.796 | 30932474 | DeepCCS | [M-H]- | 156.438 | 30932474 | DeepCCS | [M-2H]- | 189.521 | 30932474 | DeepCCS | [M+Na]+ | 164.889 | 30932474 |
Predicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide,1TMS,isomer #1 | CN(C(=S)C1(C2=CC=CN=C2)CCCCS1=O)[Si](C)(C)C | 2291.3 | Semi standard non polar | 33892256 | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide,1TMS,isomer #1 | CN(C(=S)C1(C2=CC=CN=C2)CCCCS1=O)[Si](C)(C)C | 2253.1 | Standard non polar | 33892256 | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide,1TMS,isomer #1 | CN(C(=S)C1(C2=CC=CN=C2)CCCCS1=O)[Si](C)(C)C | 2945.2 | Standard polar | 33892256 | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide,1TBDMS,isomer #1 | CN(C(=S)C1(C2=CC=CN=C2)CCCCS1=O)[Si](C)(C)C(C)(C)C | 2520.3 | Semi standard non polar | 33892256 | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide,1TBDMS,isomer #1 | CN(C(=S)C1(C2=CC=CN=C2)CCCCS1=O)[Si](C)(C)C(C)(C)C | 2499.2 | Standard non polar | 33892256 | (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide,1TBDMS,isomer #1 | CN(C(=S)C1(C2=CC=CN=C2)CCCCS1=O)[Si](C)(C)C(C)(C)C | 3081.1 | Standard polar | 33892256 |
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Spectra |
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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 - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9570000000-a06272ed64607931f72a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 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 - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 10V, Positive-QTOF | splash10-014i-0090000000-12a53da94cdeabeda31b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 20V, Positive-QTOF | splash10-0006-1940000000-6f908b47f4f234380e3f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 40V, Positive-QTOF | splash10-00e9-2900000000-6ddd554735909fd37e43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 10V, Negative-QTOF | splash10-014i-0090000000-a8fb04a205e1dc003d9a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 20V, Negative-QTOF | splash10-0006-1900000000-f9afd74bcea8bd191fe2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide 40V, Negative-QTOF | splash10-014i-2690000000-8ef1f2b69416738839a8 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8013999 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 9838279 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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