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 08:14:57 UTC |
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Update Date | 2021-09-24 08:14:57 UTC |
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HMDB ID | HMDB0304235 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6alpha-hydroxy-castasterone |
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Description | 6alpha-hydroxy-castasterone belongs to pentahydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing five hydroxyl groups. 6alpha-hydroxy-castasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6alpha-hydroxy-castasterone can be found in a number of food items such as common salsify, chicory roots, muscadine grape, and ginseng, which makes 6alpha-hydroxy-castasterone 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(O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3 |
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Synonyms | Value | Source |
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6a-Hydroxy-castasterone | Generator | 6Α-hydroxy-castasterone | Generator |
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Chemical Formula | C28H50O5 |
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Average Molecular Weight | 466.703 |
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Monoisotopic Molecular Weight | 466.36582471 |
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IUPAC Name | 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5,8-triol |
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Traditional Name | 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5,8-triol |
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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(O)C4CC(O)C(O)CC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3 |
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InChI Key | CVXIEYXJQSRIAC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five 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 | Pentahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Pentahydroxy bile acid, alcohol, or derivatives
- Ergostane-skeleton
- 23-hydroxysteroid
- 22-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 6-hydroxysteroid
- 2-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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