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 19:40:15 UTC |
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Update Date | 2022-03-07 02:54:13 UTC |
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HMDB ID | HMDB0034765 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Wasalexin A |
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Description | Wasalexin A belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Wasalexin A has been detected, but not quantified in, brassicas and wasabis (Wasabia japonica). This could make wasalexin a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Wasalexin A. |
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Structure | CON1C(=O)\C(=C\N=C(SC)SC)C2=CC=CC=C12 InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8+ |
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Synonyms | Value | Source |
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(3E)-3-({[bis(methylsulphanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-one | HMDB | Wasalexin b | HMDB | Wasalexin a | MeSH |
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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 | (3E)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-one |
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Traditional Name | (3E)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxyindol-2-one |
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CAS Registry Number | Not Available |
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SMILES | CON1C(=O)\C(=C\N=C(SC)SC)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8+ |
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InChI Key | JJQPWCPYNJNWID-CSKARUKUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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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 | Not Available |
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Direct Parent | Indoles and derivatives |
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Alternative Parents | |
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Substituents | - Indole or derivatives
- Benzenoid
- Carboxylic acid derivative
- Sulfenyl compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organic 1,3-dipolar compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen 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 | |
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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 | |
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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 - Wasalexin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-014j-3190000000-e9017609c485973a1f7b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Wasalexin A 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 - Wasalexin A 10V, Positive-QTOF | splash10-0002-0090000000-92710511fb67f6bff6a4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 20V, Positive-QTOF | splash10-0002-0090000000-a0830b8b8a67681d4475 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 40V, Positive-QTOF | splash10-03xv-2290000000-774a9a628d8ea4c487be | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 10V, Negative-QTOF | splash10-0006-0090000000-4586c2f6b494ed962856 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 20V, Negative-QTOF | splash10-014i-1090000000-775812040ee0af4427e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 40V, Negative-QTOF | splash10-014l-9170000000-950ff0d4cb7c5d8f5887 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 10V, Negative-QTOF | splash10-03dl-0090000000-fb13135534697be72bff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 20V, Negative-QTOF | splash10-01ot-7090000000-0d2c0308efb6484d5b83 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 40V, Negative-QTOF | splash10-052b-8930000000-d6f0abe89968f6d8822f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 10V, Positive-QTOF | splash10-0002-0090000000-57dfa0ec067ad7b62959 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 20V, Positive-QTOF | splash10-00kb-0390000000-afbc56f427b913e8e80b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wasalexin A 40V, Positive-QTOF | splash10-0005-4910000000-576f757b333951170cad | 2021-09-25 | Wishart Lab | View Spectrum |
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