Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:27 UTC |
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Update date | 2019-11-26 03:15:35 UTC |
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Primary ID | FDB018032 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methoxybrassitin |
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Description | Methoxybrassitin belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Methoxybrassitin has been detected, but not quantified in, a few different foods, such as brassicas, cauliflowers (Brassica oleracea var. botrytis), and chinese cabbages (Brassica rapa). This could make methoxybrassitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methoxybrassitin. |
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CAS Number | 113900-63-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H14N2O2S |
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IUPAC name | N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide |
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InChI Identifier | InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15) |
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InChI Key | BHXCFNZULGNWRA-UHFFFAOYSA-N |
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Isomeric SMILES | CON1C=C(CNC(=O)SC)C2=C1C=CC=C2 |
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Average Molecular Weight | 250.317 |
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Monoisotopic Molecular Weight | 250.077598392 |
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Classification |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Carbonic acid derivative
- Thiocarbamic acid derivative
- Sulfenyl compound
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Methoxybrassitin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0005-4940000000-e93e9d4bbac9f1958496 | Spectrum | Predicted GC-MS | Methoxybrassitin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fb9-1950000000-ee692f5a0f5956fbf405 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1920000000-b2473a4c66d985f81908 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002g-1900000000-f61cefb81ed96f99d6a0 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9170000000-b5a9739dc25225988efe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dj-5940000000-4144d68e5536d032d593 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-8920000000-3981039ce8a37ff95c95 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-48eae752248645981940 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9200000000-24ab322ff9b9ca376860 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-6900000000-bbe207688ef53c075f9c | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ufr-0980000000-c5cc8516255ce717db58 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ik9-0920000000-82d999e859d86701a094 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-1900000000-1deca6af409ebfb71c19 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 13993677 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38637 |
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CRC / DFC (Dictionary of Food Compounds) ID | NBX28-Q:LDQ38-C |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00034922 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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