Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:41:53 UTC |
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Update Date | 2021-09-26 22:55:54 UTC |
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HMDB ID | HMDB0246680 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate |
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Description | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a small amount of articles have been published on Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 2-(1h-indole-3-carbonyl)thiazole-4-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 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 | COC(=O)C1=CSC(=N1)C(=O)C1=CNC2=CC=CC=C12 InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3 |
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Synonyms | Value | Source |
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Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylic acid | Generator |
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Chemical Formula | C14H10N2O3S |
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Average Molecular Weight | 286.31 |
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Monoisotopic Molecular Weight | 286.041213364 |
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IUPAC Name | methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate |
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Traditional Name | methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CSC(=N1)C(=O)C1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3 |
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InChI Key | KDDXOGDIPZSCTM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid derivative
- Indole
- Thiazolecarboxylic acid or derivatives
- Aryl ketone
- 2,4-disubstituted 1,3-thiazole
- Substituted pyrrole
- Benzenoid
- Azole
- Pyrrole
- Heteroaromatic compound
- Thiazole
- Methyl ester
- Vinylogous amide
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate,1TMS,isomer #1 | COC(=O)C1=CSC(C(=O)C2=CN([Si](C)(C)C)C3=CC=CC=C23)=N1 | 2818.1 | Semi standard non polar | 33892256 | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate,1TMS,isomer #1 | COC(=O)C1=CSC(C(=O)C2=CN([Si](C)(C)C)C3=CC=CC=C23)=N1 | 2722.6 | Standard non polar | 33892256 | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate,1TMS,isomer #1 | COC(=O)C1=CSC(C(=O)C2=CN([Si](C)(C)C)C3=CC=CC=C23)=N1 | 3592.8 | Standard polar | 33892256 | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate,1TBDMS,isomer #1 | COC(=O)C1=CSC(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N1 | 2985.6 | Semi standard non polar | 33892256 | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate,1TBDMS,isomer #1 | COC(=O)C1=CSC(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N1 | 2912.4 | Standard non polar | 33892256 | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate,1TBDMS,isomer #1 | COC(=O)C1=CSC(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=N1 | 3617.6 | 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 - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-2960000000-c44d9cf08f24977794f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 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 - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 10V, Positive-QTOF | splash10-000l-0890000000-a4fe4ec2561cf92fac93 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 20V, Positive-QTOF | splash10-0006-0900000000-3214696505fc23fa7199 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 40V, Positive-QTOF | splash10-0006-2900000000-22fab010436db2529b5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 10V, Negative-QTOF | splash10-000i-0090000000-1bfb001141eae347007a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 20V, Negative-QTOF | splash10-002r-2490000000-47dc60600be8bfafb5ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate 40V, Negative-QTOF | splash10-014i-2900000000-3b591b565dce5702b093 | 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 | 3857485 |
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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 | 4668801 |
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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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