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 08:36:42 UTC |
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Update Date | 2021-09-24 08:36:42 UTC |
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HMDB ID | HMDB0304283 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | campest-4-en-3beta-ol |
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Description | Campest-4-en-3beta-ol 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. Campest-4-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Campest-4-en-3beta-ol can be found in a number of food items such as spirulina, alaska wild rhubarb, avocado, and nanking cherry, which makes campest-4-en-3beta-ol a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(C)CCC(C)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H48O |
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Average Molecular Weight | 400.691 |
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Monoisotopic Molecular Weight | 400.370516166 |
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IUPAC Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-ol |
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Traditional Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)CCC(C)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3 |
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InChI Key | CPQUIAPJXYFMHN-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
- 3-hydroxysteroid
- 3-hydroxy-delta-4-steroid
- Delta-4-steroid
- 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 - campest-4-en-3beta-ol 10V, Positive-QTOF | splash10-0ue9-1019500000-8a11c34beeeb4cef2935 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 20V, Positive-QTOF | splash10-0f84-6039100000-c39fce5a952fecb39e93 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 40V, Positive-QTOF | splash10-000i-7096000000-079e1aad5152be7e8e09 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 10V, Negative-QTOF | splash10-0002-0009000000-262b69e7e0c3c62469f1 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 20V, Negative-QTOF | splash10-0002-0009000000-e5f7dd2f5522c15307c2 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 40V, Negative-QTOF | splash10-00lr-3019000000-79833393f632b20d01a4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 10V, Positive-QTOF | splash10-0udi-2014900000-694aa3a63ecada643c96 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 20V, Positive-QTOF | splash10-0a4i-9142000000-f46ea5b7fb3fb818a078 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 40V, Positive-QTOF | splash10-0a4l-9610000000-26e5b486814d983b014c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 10V, Negative-QTOF | splash10-0002-0009000000-e5e9af9914ac05de1a5c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 20V, Negative-QTOF | splash10-0002-0009000000-e5e9af9914ac05de1a5c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - campest-4-en-3beta-ol 40V, Negative-QTOF | splash10-0002-0009000000-bbd1f9088923fde32d11 | 2021-10-21 | Wishart Lab | View Spectrum |
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