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 06:09:42 UTC |
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Update Date | 2021-09-24 06:09:42 UTC |
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HMDB ID | HMDB0303980 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (6alpha)-hydroxycampestanol |
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Description | (6alpha)-hydroxycampestanol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton (6alpha)-hydroxycampestanol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (6alpha)-hydroxycampestanol can be found in a number of food items such as lentils, pineapple, other cereal product, and green vegetables, which makes (6alpha)-hydroxycampestanol a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(C)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H50O2 |
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Average Molecular Weight | 418.706 |
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Monoisotopic Molecular Weight | 418.38108085 |
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IUPAC Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-diol |
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Traditional Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3 |
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InChI Key | XOCKKQKIUYNBRG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Hydroxysteroid
- 6-hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | Not Available |
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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 - (6alpha)-hydroxycampestanol 10V, Positive-QTOF | splash10-0uxr-0005900000-cc5e182db82c8d098ab4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 20V, Positive-QTOF | splash10-0gc9-4029500000-f48b0b6db9f8588b658d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 40V, Positive-QTOF | splash10-0fri-7139100000-7e57f59917c6771ca284 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 10V, Negative-QTOF | splash10-014i-0003900000-419ca01022897d48b111 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 20V, Negative-QTOF | splash10-014j-0007900000-c7f27464db7e79ce9693 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 40V, Negative-QTOF | splash10-0f79-2009300000-9cc4f1eb03d02050af6c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 10V, Positive-QTOF | splash10-014i-1023900000-c3e27ab41e6fe755f9e4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 20V, Positive-QTOF | splash10-0bt9-9312100000-bce79a39fb28ba58d600 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 40V, Positive-QTOF | splash10-0a4m-9620000000-7d592ed85e9386dfbdca | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 10V, Negative-QTOF | splash10-014i-0000900000-0eedc4d821acee4f9d08 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 20V, Negative-QTOF | splash10-014i-0000900000-27bd2a9570ae7fb16589 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6alpha)-hydroxycampestanol 40V, Negative-QTOF | splash10-014i-0002900000-2ea77f7f269d9d4c994a | 2021-10-21 | Wishart Lab | View Spectrum |
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