Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 05:57:48 UTC |
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Update Date | 2021-09-24 05:57:48 UTC |
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HMDB ID | HMDB0303955 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (22R,23R)-22,23-dihydroxycampesterol |
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Description | (22r,23r)-22,23-dihydroxycampesterol belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups (22r,23r)-22,23-dihydroxycampesterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (22r,23r)-22,23-dihydroxycampesterol can be found in a number of food items such as common thyme, jute, small-leaf linden, and pummelo, which makes (22r,23r)-22,23-dihydroxycampesterol a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H48O3 |
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Average Molecular Weight | 432.689 |
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Monoisotopic Molecular Weight | 432.360345406 |
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IUPAC Name | 2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-5,6-dimethylheptane-3,4-diol |
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Traditional Name | 2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-5,6-dimethylheptane-3,4-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3 |
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InChI Key | UJGZOSZMMQGHPD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Trihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Trihydroxy bile acid, alcohol, or derivatives
- 23-hydroxysteroid
- 22-hydroxysteroid
- Hydroxysteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Delta-5-steroid
- Cyclic alcohol
- Secondary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 10V, Positive-QTOF | splash10-0159-1114900000-b7c798ac06d2b7ace6f4 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 20V, Positive-QTOF | splash10-0h3r-7229200000-fc1b369f7ab2cbea2e2f | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 40V, Positive-QTOF | splash10-001i-9154200000-c264f95211296ead46d2 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 10V, Negative-QTOF | splash10-001i-0000900000-066af97fcae5c203394d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 20V, Negative-QTOF | splash10-0089-6327900000-96615499fd62cd289c38 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 40V, Negative-QTOF | splash10-0uk9-9215100000-dfb8ad440f10572ce2c6 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 10V, Positive-QTOF | splash10-0f89-0069700000-cb9bb8fb89219d622aab | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 20V, Positive-QTOF | splash10-0mc9-3295000000-e20b152f5d06582ff758 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 40V, Positive-QTOF | splash10-0abl-5910000000-8653ec7d89f1c3a2587c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 10V, Negative-QTOF | splash10-001i-0000900000-a3e0da4f0731422a02fb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 20V, Negative-QTOF | splash10-001i-0202900000-b75fa12f3ab9f53c07f2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (22R,23R)-22,23-dihydroxycampesterol 40V, Negative-QTOF | splash10-0f8c-3029300000-6ac34e8604d4f5d33548 | 2021-10-21 | Wishart Lab | View Spectrum |
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