Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:39 UTC |
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Update date | 2019-11-26 03:04:57 UTC |
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Primary ID | FDB011467 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tanakamine |
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Description | Tanakamine 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. Tanakamine has been detected, but not quantified in, fruits. This could make tanakamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tanakamine. |
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CAS Number | 106449-17-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H17NO2 |
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IUPAC name | 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol |
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InChI Identifier | InChI=1S/C13H17NO2/c1-13(2,16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-7,11,14-16H,8H2,1-2H3 |
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InChI Key | YIOZHBVIUYOSFP-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)(O)C(CO)C1=CNC2=CC=CC=C12 |
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Average Molecular Weight | 219.2796 |
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Monoisotopic Molecular Weight | 219.125928793 |
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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
- Tertiary alcohol
- Heteroaromatic compound
- Azacycle
- Alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Primary alcohol
- Organooxygen 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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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 | Tanakamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9620000000-c4a6ff56bff130997611 | Spectrum | Predicted GC-MS | Tanakamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-008a-9564000000-87d49485d985f251b87b | Spectrum | Predicted GC-MS | Tanakamine, 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 | splash10-0uk9-0390000000-3e0fa25dfa009284ebe8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-0960000000-6ce278826940210f2040 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001r-3910000000-37650529297dcd9edbf7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0290000000-4e2897e9ca8d73c9494a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0930000000-936990454ff37c7050fe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01b9-1900000000-139fac2a080609542e42 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0960000000-5b6c1e14fdaa5fa900ec | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1930000000-668900c08688e11227e2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0900000000-652197ab3ac8bacc8f39 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fl0-0390000000-ebbd8f2c5c3afdd0f77e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01c0-0940000000-530dc2b673518dc892f1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mo-6900000000-134a6fe643c3b9a48845 | 2021-09-22 | 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 | Not Available |
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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 | HMDB33429 |
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CRC / DFC (Dictionary of Food Compounds) ID | GPC04-A:GPC04-A |
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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 | Not Available |
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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 | |
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