Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:11 UTC |
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Update date | 2019-11-26 03:09:46 UTC |
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Primary ID | FDB014285 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Rishitin |
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Description | Rishitin belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Rishitin has been detected, but not quantified in, several different foods, such as garden tomatoes (Solanum lycopersicum), alcoholic beverages, green bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum). This could make rishitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rishitin. |
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CAS Number | 18178-54-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C14H22O2 |
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IUPAC name | 1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol |
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InChI Identifier | InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3 |
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InChI Key | XSCYYIVXGBKTOC-UHFFFAOYSA-N |
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Isomeric SMILES | CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C |
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Average Molecular Weight | 222.3233 |
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Monoisotopic Molecular Weight | 222.161979948 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | 1,2-diols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-diol
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 75.63%; H 9.97%; O 14.39% | DFC |
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Melting Point | Mp 65-67° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]20D -8.7 (CHCl3) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | Rishitin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052g-1920000000-1ae0630f9bc4580256de | Spectrum | Predicted GC-MS | Rishitin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ugi-6294000000-3e18c8c44187ad3b4b07 | Spectrum | Predicted GC-MS | Rishitin, 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, Negative | splash10-00di-0190000000-5481a64a1e33e3d90e6a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0190000000-d252c7fbf47b759b234b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-1930000000-83128693175f440aa8eb | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0190000000-5481a64a1e33e3d90e6a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0190000000-d252c7fbf47b759b234b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-1930000000-83128693175f440aa8eb | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-277654a816c7fdb457aa | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-0290000000-9267165994f0c6d671d0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-1940000000-dc200a2838a9899bea4b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0490000000-314290db7d5483f6c047 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-2940000000-765f97b9623f18e50599 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9600000000-9a448dc6dda285332d5a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0490000000-314290db7d5483f6c047 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-2940000000-765f97b9623f18e50599 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9600000000-9a448dc6dda285332d5a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02mi-0980000000-202177d86a18d4860184 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06y9-2940000000-9a6884dc11f921bba278 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00r5-9800000000-43bdf5b57539b5e7841f | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 465461 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09715 |
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Pubchem Compound ID | 534260 |
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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 | HMDB35593 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPG24-H:JPG24-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | RISHITIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003178 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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