Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 22:18:29 UTC |
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Update Date | 2021-09-23 22:18:32 UTC |
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HMDB ID | HMDB0302980 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Risbitin |
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Description | Risbitin, also known as rishitin, (1s-(1alpha,2beta,3alpha,7beta))-isomer, is a member of the class of compounds known as 1,2-diols. 1,2-diols are polyols containing an alcohol group at two adjacent positions. Risbitin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Risbitin can be found in potato, which makes risbitin a potential biomarker for the consumption of this food product. |
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Structure | [H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H] 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/t9-,10+,13+,14+/m0/s1 |
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Synonyms | Value | Source |
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Rishitin, (1S-(1alpha,2beta,3alpha,7beta))-isomer | MeSH |
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Chemical Formula | C14H22O2 |
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Average Molecular Weight | 222.328 |
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Monoisotopic Molecular Weight | 222.161979948 |
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IUPAC Name | (1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol |
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Traditional Name | rishitin |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H] |
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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/t9-,10+,13+,14+/m0/s1 |
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InChI Key | XSCYYIVXGBKTOC-GZZJDILISA-N |
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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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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 - Risbitin GC-MS (Non-derivatized) - 70eV, Positive | splash10-06r6-1920000000-52002cfe4b8522fda220 | 2017-07-27 | 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 - Risbitin 10V, Positive-QTOF | splash10-00di-0490000000-079edf65de435376fd48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 20V, Positive-QTOF | splash10-05fr-2940000000-6e84d4e81aa67b3a171e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 40V, Positive-QTOF | splash10-0uxr-9600000000-9c3bcb9bdaacfc98fd36 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 10V, Negative-QTOF | splash10-00di-0190000000-ab0cb1a2c366081a06fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 20V, Negative-QTOF | splash10-00di-0190000000-d252c7fbf47b759b234b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 40V, Negative-QTOF | splash10-0a4i-1940000000-f1f762331ebe3ef5478e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 10V, Positive-QTOF | splash10-00di-0790000000-3e75e0ea1698393df035 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 20V, Positive-QTOF | splash10-022i-1930000000-7ae56ae1386127c04ee5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 40V, Positive-QTOF | splash10-014l-6900000000-ec1a9799f7c72893c937 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 10V, Negative-QTOF | splash10-00di-0090000000-277654a816c7fdb457aa | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 20V, Negative-QTOF | splash10-00di-0190000000-e52c0ff2fe94580d02f5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Risbitin 40V, Negative-QTOF | splash10-014r-1950000000-9fe5873473c94ecdf6ba | 2021-10-21 | Wishart Lab | View Spectrum |
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