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 02:47:05 UTC |
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Update Date | 2022-03-07 02:56:53 UTC |
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HMDB ID | HMDB0041133 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Methoxyspirobrassinol |
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Description | N-Methoxyspirobrassinol 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. N-Methoxyspirobrassinol has been detected, but not quantified in, brassicas. This could make N-methoxyspirobrassinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methoxyspirobrassinol. |
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Structure | CON1C(O)C2(CN=C(SC)S2)C2=CC=CC=C12 InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3 |
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Synonyms | Value | Source |
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1-Methoxy-5'-(methylsulphanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol | HMDB |
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Chemical Formula | C12H14N2O2S2 |
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Average Molecular Weight | 282.382 |
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Monoisotopic Molecular Weight | 282.049669082 |
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IUPAC Name | 1-methoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol |
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Traditional Name | 1-methoxy-5'-(methylsulfanyl)-2H,3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CON1C(O)C2(CN=C(SC)S2)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3 |
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InChI Key | YMIMEAOCSJOCSI-UHFFFAOYSA-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
- 1-hydroxylamino, 4-unsubstituted benzenoid
- 1-hydroxylamino, 2-unsubstituted benzenoid
- Benzenoid
- Meta-thiazoline
- Alkanolamine
- Sulfenyl compound
- Azacycle
- N-organohydroxylamine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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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 - N-Methoxyspirobrassinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kmi-1980000000-0212efdf55df3382f832 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methoxyspirobrassinol GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-9263000000-fb14db2b72787ffea3ab | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methoxyspirobrassinol 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 - N-Methoxyspirobrassinol 10V, Positive-QTOF | splash10-01pk-6090000000-5ea7475a9a8b7313038d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 20V, Positive-QTOF | splash10-0uea-1190000000-cdbc65a3ea204537ec1d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 40V, Positive-QTOF | splash10-0udi-2900000000-a62a9c41a0a4b094cc85 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 10V, Negative-QTOF | splash10-0006-0900000000-3ae403b48c249fc538ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 20V, Negative-QTOF | splash10-0pi3-6590000000-6e8791b67a14bdf444cc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 40V, Negative-QTOF | splash10-006x-9000000000-f79826b78241eafedf6a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 10V, Positive-QTOF | splash10-001i-0090000000-7fe3d117f3223e2de003 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 20V, Positive-QTOF | splash10-0f89-0090000000-eb8de9db3f99d3f082e6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 40V, Positive-QTOF | splash10-006t-2920000000-07bf07a726cb86efb1f9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 10V, Negative-QTOF | splash10-001j-0090000000-57e9480835a5486e895b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 20V, Negative-QTOF | splash10-001j-0090000000-d563883ea79c0ba2ec4f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methoxyspirobrassinol 40V, Negative-QTOF | splash10-06r7-9660000000-5cda0860e39233ff2af0 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB021016 |
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KNApSAcK ID | C00036441 |
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Chemspider ID | 8441290 |
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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 | 10265811 |
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PDB ID | Not Available |
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ChEBI ID | 174681 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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