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 23:58:10 UTC |
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Update Date | 2022-03-07 02:55:51 UTC |
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HMDB ID | HMDB0038636 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methoxybrassenin B |
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Description | Methoxybrassenin B belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Methoxybrassenin B has been detected, but not quantified in, brassicas. This could make methoxybrassenin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methoxybrassenin B. |
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Structure | CON1C=C(C(=O)N=C(SC)SC)C2=CC=CC=C12 InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3 |
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Synonyms | Value | Source |
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N-[Bis(methylsulphanyl)methylidene]-1-methoxy-1H-indole-3-carboxamide | HMDB |
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Chemical Formula | C13H14N2O2S2 |
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Average Molecular Weight | 294.392 |
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Monoisotopic Molecular Weight | 294.049669082 |
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IUPAC Name | N-[bis(methylsulfanyl)methylidene]-1-methoxy-1H-indole-3-carboxamide |
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Traditional Name | N-[bis(methylsulfanyl)methylidene]-1-methoxyindole-3-carboxamide |
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CAS Registry Number | 142449-75-0 |
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SMILES | CON1C=C(C(=O)N=C(SC)SC)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3 |
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InChI Key | NFGCTENDKLNJTI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached 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 | Indolecarboxamides and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxamide derivative
- Indole
- Pyrrole-3-carboxamide
- Pyrrole-3-carboxylic acid or derivatives
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Carboxylic acid derivative
- Azacycle
- Sulfenyl compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen 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 | 73 - 74 °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 - Methoxybrassenin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-006w-4970000000-1a6ee8e736baeac35850 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methoxybrassenin B 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 - Methoxybrassenin B 10V, Positive-QTOF | splash10-0002-0090000000-19bc68fe5e405f8bc778 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 20V, Positive-QTOF | splash10-0002-0090000000-5eef6c4dd37abaafefef | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 40V, Positive-QTOF | splash10-02t9-2390000000-16ba1a9cf5aa5a6f3664 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 10V, Negative-QTOF | splash10-0006-0090000000-4e543197e3c76890516a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 20V, Negative-QTOF | splash10-014i-0090000000-8e8cac02b499df7862d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 40V, Negative-QTOF | splash10-017i-4190000000-ca06f630a96282baf4f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 10V, Negative-QTOF | splash10-0006-1090000000-9fcbc5486856385f7e3e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 20V, Negative-QTOF | splash10-0002-9180000000-22ac96f5a5d95cc1dfc3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 40V, Negative-QTOF | splash10-0002-9130000000-0a7a4992eadaf40907bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 10V, Positive-QTOF | splash10-0002-0190000000-16dbc75be73c5b25990d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 20V, Positive-QTOF | splash10-00di-0910000000-71d8393e76f37b76c891 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methoxybrassenin B 40V, Positive-QTOF | splash10-006w-0900000000-197f9601f6e86dfe188a | 2021-09-24 | Wishart Lab | View Spectrum |
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