Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:57:57 UTC |
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Update Date | 2022-03-07 02:55:51 UTC |
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HMDB ID | HMDB0038632 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-Methoxy-3-(2-thiazolyl)-1H-indole |
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Description | 6-Methoxy-3-(2-thiazolyl)-1H-indole belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 6-Methoxy-3-(2-thiazolyl)-1H-indole has been detected, but not quantified in, fats and oils. This could make 6-methoxy-3-(2-thiazolyl)-1H-indole a potential biomarker for the consumption of these foods. 6-Methoxy-3-(2-thiazolyl)-1H-indole is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 6-Methoxy-3-(2-thiazolyl)-1H-indole. |
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Structure | COC1=CC2=C(C=C1)C(=CN2)C1=NC=CS1 InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3 |
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Synonyms | Value | Source |
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6-Methoxy-3-(thiazol-2-yl)indole | ChEBI | 6-Methoxycamalexin | HMDB | Methoxycamalexin | HMDB | 6-Methoxy-3-(2-thiazolyl)-1H-indole | ChEBI |
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Chemical Formula | C12H10N2OS |
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Average Molecular Weight | 230.286 |
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Monoisotopic Molecular Weight | 230.051383642 |
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IUPAC Name | 6-methoxy-3-(1,3-thiazol-2-yl)-1H-indole |
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Traditional Name | 6-methoxy-3-(1,3-thiazol-2-yl)-1H-indole |
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CAS Registry Number | 135531-87-2 |
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SMILES | COC1=CC2=C(C=C1)C(=CN2)C1=NC=CS1 |
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InChI Identifier | InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3 |
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InChI Key | FGXYYCWDPYDAOS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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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 | Indoles |
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Direct Parent | Indoles |
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Alternative Parents | |
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Substituents | - Indole
- Anisole
- Alkyl aryl ether
- Substituted pyrrole
- Benzenoid
- Azole
- Pyrrole
- Thiazole
- Heteroaromatic compound
- Ether
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 157 - 159 °C | 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 IndicesUnderivatizedDerivatized |
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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 - 6-Methoxy-3-(2-thiazolyl)-1H-indole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zgi-3890000000-a3ecf5082792b7b299d8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 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 - 6-Methoxy-3-(2-thiazolyl)-1H-indole 10V, Positive-QTOF | splash10-001i-0190000000-388d96e998db7fe2b30e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 20V, Positive-QTOF | splash10-001i-0290000000-0c9756fa1c248ad6a09a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 40V, Positive-QTOF | splash10-00ke-2900000000-fef785660f398fd28016 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 10V, Negative-QTOF | splash10-004i-1090000000-64ac51c329493f1b0c28 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 20V, Negative-QTOF | splash10-004i-1190000000-8880f832b465660fc2ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 40V, Negative-QTOF | splash10-0a4i-4900000000-1b92d0640263f0374f71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 10V, Negative-QTOF | splash10-004i-0090000000-47a6a1f00afe450ada2e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 20V, Negative-QTOF | splash10-004i-0090000000-15bcd5991680d1483ca5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 40V, Negative-QTOF | splash10-01p9-2940000000-aa6a4545719edb428d6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 10V, Positive-QTOF | splash10-001i-0090000000-e94a64ea7c8b44402e24 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 20V, Positive-QTOF | splash10-001i-0090000000-e94a64ea7c8b44402e24 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-3-(2-thiazolyl)-1H-indole 40V, Positive-QTOF | splash10-004j-5950000000-091971e746bab6a1c429 | 2021-09-22 | Wishart Lab | View Spectrum |
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