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 08:37:35 UTC |
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Update Date | 2021-09-24 08:37:35 UTC |
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HMDB ID | HMDB0304285 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | cathasterone |
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Description | Cathasterone belongs to dihydroxy bile acids, alcohols and derivatives class of compounds. Those are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Cathasterone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cathasterone can be found in a number of food items such as carrot, prairie turnip, cashew nut, and common pea, which makes cathasterone a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(C)CC(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3 |
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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 | 5-hydroxy-14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one |
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Traditional Name | 5-hydroxy-14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)CC(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3 |
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InChI Key | JSVPGVHCEQDJCZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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 | Dihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Ecdysteroid
- Dihydroxy bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- 3-hydroxysteroid
- 6-oxosteroid
- Oxosteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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cathasterone,3TMS,isomer #1 | CC(C)C(C)CC(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3443.1 | Semi standard non polar | 33892256 | cathasterone,3TMS,isomer #1 | CC(C)C(C)CC(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3509.2 | Standard non polar | 33892256 | cathasterone,3TMS,isomer #1 | CC(C)C(C)CC(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3636.4 | Standard polar | 33892256 | cathasterone,3TMS,isomer #2 | CC(C)C(C)CC(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3449.2 | Semi standard non polar | 33892256 | cathasterone,3TMS,isomer #2 | CC(C)C(C)CC(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3377.7 | Standard non polar | 33892256 | cathasterone,3TMS,isomer #2 | CC(C)C(C)CC(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3595.0 | Standard polar | 33892256 | cathasterone,3TBDMS,isomer #1 | CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4160.0 | Semi standard non polar | 33892256 | cathasterone,3TBDMS,isomer #1 | CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4203.7 | Standard non polar | 33892256 | cathasterone,3TBDMS,isomer #1 | CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3845.5 | Standard polar | 33892256 | cathasterone,3TBDMS,isomer #2 | CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4114.3 | Semi standard non polar | 33892256 | cathasterone,3TBDMS,isomer #2 | CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3913.0 | Standard non polar | 33892256 | cathasterone,3TBDMS,isomer #2 | CC(C)C(C)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3796.0 | Standard polar | 33892256 |
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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 - cathasterone 10V, Negative-QTOF | splash10-001i-0000900000-f2c3ff732c0dfb373e19 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 20V, Negative-QTOF | splash10-01q9-1002900000-7634fdff7fd1531dcfa1 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 40V, Negative-QTOF | splash10-014r-9156400000-fa52f6ed8836d202becf | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 10V, Negative-QTOF | splash10-001i-0000900000-465f7a282b4814097964 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 20V, Negative-QTOF | splash10-001i-0001900000-bf6cbe9ab172ebc1f5bb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 40V, Negative-QTOF | splash10-017j-2009800000-d867f74a492621532a7b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 10V, Positive-QTOF | splash10-0159-0004900000-58a95cde41d5e45f0f75 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 20V, Positive-QTOF | splash10-00mk-3019300000-b9e91b7282a3655a19fb | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 40V, Positive-QTOF | splash10-014i-9417100000-70a81810658c2ae421c7 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 10V, Positive-QTOF | splash10-00ls-3216900000-543127ed143490d341a6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 20V, Positive-QTOF | splash10-0005-9115200000-46c501c73debbf57093d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cathasterone 40V, Positive-QTOF | splash10-0btc-5920000000-6b05b74f11ea92162ad4 | 2021-10-21 | Wishart Lab | View Spectrum |
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