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 18:09:49 UTC |
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Update Date | 2022-03-07 02:53:42 UTC |
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HMDB ID | HMDB0033429 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | CC(C)(O)C(CO)C1=CNC2=CC=CC=C12 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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Synonyms | Value | Source |
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2-(1H-indol-3-yl)-3-Methyl-1,3-butanediol, 9ci | HMDB |
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Chemical Formula | C13H17NO2 |
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Average Molecular Weight | 219.2796 |
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Monoisotopic Molecular Weight | 219.125928793 |
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IUPAC Name | 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol |
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Traditional Name | 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol |
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CAS Registry Number | 106449-17-6 |
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SMILES | CC(C)(O)C(CO)C1=CNC2=CC=CC=C12 |
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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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Chemical Taxonomy |
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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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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Tanakamine,1TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C(CO)C1=C[NH]C2=CC=CC=C12 | 2138.9 | Semi standard non polar | 33892256 | Tanakamine,1TMS,isomer #2 | CC(C)(O)C(CO[Si](C)(C)C)C1=C[NH]C2=CC=CC=C12 | 2121.6 | Semi standard non polar | 33892256 | Tanakamine,1TMS,isomer #3 | CC(C)(O)C(CO)C1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2210.1 | Semi standard non polar | 33892256 | Tanakamine,2TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)C1=C[NH]C2=CC=CC=C12 | 2100.1 | Semi standard non polar | 33892256 | Tanakamine,2TMS,isomer #2 | CC(C)(O[Si](C)(C)C)C(CO)C1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2189.7 | Semi standard non polar | 33892256 | Tanakamine,2TMS,isomer #3 | CC(C)(O)C(CO[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2160.6 | Semi standard non polar | 33892256 | Tanakamine,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2161.5 | Semi standard non polar | 33892256 | Tanakamine,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2188.5 | Standard non polar | 33892256 | Tanakamine,1TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C(CO)C1=C[NH]C2=CC=CC=C12 | 2413.8 | Semi standard non polar | 33892256 | Tanakamine,1TBDMS,isomer #2 | CC(C)(O)C(CO[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=CC=C12 | 2371.7 | Semi standard non polar | 33892256 | Tanakamine,1TBDMS,isomer #3 | CC(C)(O)C(CO)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2423.0 | Semi standard non polar | 33892256 | Tanakamine,2TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=CC=C12 | 2612.9 | Semi standard non polar | 33892256 | Tanakamine,2TBDMS,isomer #2 | CC(C)(O[Si](C)(C)C(C)(C)C)C(CO)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2630.3 | Semi standard non polar | 33892256 | Tanakamine,2TBDMS,isomer #3 | CC(C)(O)C(CO[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2600.1 | Semi standard non polar | 33892256 | Tanakamine,3TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2788.5 | Semi standard non polar | 33892256 | Tanakamine,3TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2796.2 | Standard non polar | 33892256 |
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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 - Tanakamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9620000000-c4a6ff56bff130997611 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tanakamine GC-MS (2 TMS) - 70eV, Positive | splash10-008a-9564000000-87d49485d985f251b87b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tanakamine 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 - Tanakamine 10V, Positive-QTOF | splash10-0uk9-0390000000-3e0fa25dfa009284ebe8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 20V, Positive-QTOF | splash10-0ue9-0960000000-6ce278826940210f2040 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 40V, Positive-QTOF | splash10-001r-3910000000-37650529297dcd9edbf7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 10V, Negative-QTOF | splash10-014i-0290000000-4e2897e9ca8d73c9494a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 20V, Negative-QTOF | splash10-014i-0930000000-936990454ff37c7050fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 40V, Negative-QTOF | splash10-01b9-1900000000-139fac2a080609542e42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 10V, Negative-QTOF | splash10-014i-0960000000-5b6c1e14fdaa5fa900ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 20V, Negative-QTOF | splash10-014i-1930000000-668900c08688e11227e2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 40V, Negative-QTOF | splash10-014i-0900000000-652197ab3ac8bacc8f39 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 10V, Positive-QTOF | splash10-0fl0-0390000000-ebbd8f2c5c3afdd0f77e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 20V, Positive-QTOF | splash10-01c0-0940000000-530dc2b673518dc892f1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tanakamine 40V, Positive-QTOF | splash10-00mo-6900000000-134a6fe643c3b9a48845 | 2021-09-22 | 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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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 | FDB011467 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013606 |
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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 | 101417302 |
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PDB ID | Not Available |
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ChEBI ID | 172460 |
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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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