Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:42:35 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041064 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methoxycanthin-6-one |
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Description | S-Propyl thiosulfate belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). S-Propyl thiosulfate is an extremely strong acidic compound (based on its pKa). Outside of the human body, S-Propyl thiosulfate has been detected, but not quantified in, garden onions and onion-family vegetables. This could make S-propyl thiosulfate a potential biomarker for the consumption of these foods. |
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Structure | COC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C2 InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3 |
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Synonyms | Value | Source |
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S-Propyl thiosulfuric acid | Generator | S-Propyl thiosulphate | Generator | S-Propyl thiosulphuric acid | Generator | 2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9ci | HMDB | 2-Methoxy-canthin-6-one | MeSH, HMDB | 2-Methoxycanthin-6-one | MeSH |
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Chemical Formula | C15H10N2O2 |
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Average Molecular Weight | 250.2521 |
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Monoisotopic Molecular Weight | 250.074227574 |
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IUPAC Name | 7-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
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Traditional Name | 7-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
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CAS Registry Number | 116353-93-6 |
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SMILES | COC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C2 |
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InChI Identifier | InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3 |
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InChI Key | CDWAXMGQLZGHDU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic thiosulfuric acids and derivatives |
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Sub Class | S-alkyl thiosulfates |
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Direct Parent | S-alkyl thiosulfates |
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Alternative Parents | |
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Substituents | - S-alkyl thiosulfate
- Sulfenyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | 262 - 264 °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 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 - 2-Methoxycanthin-6-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1290000000-fd9a37e6ed952ffd1a02 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methoxycanthin-6-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methoxycanthin-6-one 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 - 2-Methoxycanthin-6-one 10V, Positive-QTOF | splash10-0udi-0090000000-1ea0d90d2baf66524f9a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Positive-QTOF | splash10-0udi-0090000000-dda97fbb04fee10f68db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Positive-QTOF | splash10-00kf-0920000000-7beb25689d6f03048ebc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 10V, Negative-QTOF | splash10-0002-0090000000-297c1a3a929bebf819c1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Negative-QTOF | splash10-0002-0090000000-4dd2d3c074263ffe8565 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Negative-QTOF | splash10-00r6-0690000000-d4380b0a64ba4e3cbde3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 10V, Negative-QTOF | splash10-0002-0090000000-6971a302c8bdd54e5834 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Negative-QTOF | splash10-0002-0090000000-6971a302c8bdd54e5834 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Negative-QTOF | splash10-014i-0090000000-c195d321fa1655d95fe6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 10V, Positive-QTOF | splash10-0udi-0090000000-01844139d9a1e29fbe91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Positive-QTOF | splash10-0udi-0090000000-01844139d9a1e29fbe91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Positive-QTOF | splash10-00dj-0790000000-f424cae1c8a12a9a6ea7 | 2021-09-24 | Wishart Lab | View Spectrum |
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