Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 06:34:30 UTC |
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Update Date | 2021-09-23 06:34:30 UTC |
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HMDB ID | HMDB0302100 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Oryzalexin B |
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Description | (4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-one. |
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Structure | CC1(C)[C@H]2C[C@H](O)C3=C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C=C InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O2 |
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Average Molecular Weight | 302.451 |
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Monoisotopic Molecular Weight | 302.224580204 |
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IUPAC Name | (4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-one |
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Traditional Name | (4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)[C@H]2C[C@H](O)C3=C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C=C |
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InChI Identifier | InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 |
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InChI Key | PXSLLXAAZWPICX-YMBUTIGBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Pimarane diterpenoid
- Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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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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Oryzalexin B,2TMS,isomer #1 | C=C[C@@]1(C)C=C2[C@@H](O[Si](C)(C)C)C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1 | 2360.8 | Semi standard non polar | 33892256 | Oryzalexin B,2TMS,isomer #1 | C=C[C@@]1(C)C=C2[C@@H](O[Si](C)(C)C)C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1 | 2314.9 | Standard non polar | 33892256 | Oryzalexin B,2TMS,isomer #1 | C=C[C@@]1(C)C=C2[C@@H](O[Si](C)(C)C)C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1 | 2727.1 | Standard polar | 33892256 | Oryzalexin B,2TBDMS,isomer #1 | C=C[C@@]1(C)C=C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1 | 2814.7 | Semi standard non polar | 33892256 | Oryzalexin B,2TBDMS,isomer #1 | C=C[C@@]1(C)C=C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1 | 2666.1 | Standard non polar | 33892256 | Oryzalexin B,2TBDMS,isomer #1 | C=C[C@@]1(C)C=C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1 | 2944.0 | Standard polar | 33892256 |
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