Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:45:23 UTC |
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Update Date | 2022-03-07 02:53:06 UTC |
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HMDB ID | HMDB0031773 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phytocassane E |
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Description | Phytocassane E belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Based on a literature review a small amount of articles have been published on Phytocassane E. |
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Structure | CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3 |
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Synonyms | Value | Source |
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1-Hydroxy-12,15-cassadiene-3,11-dione | HMDB | Phytocassane el | HMDB |
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Chemical Formula | C20H28O3 |
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Average Molecular Weight | 316.4345 |
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Monoisotopic Molecular Weight | 316.203844762 |
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IUPAC Name | 7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione |
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Traditional Name | 7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione |
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CAS Registry Number | 181524-78-7 |
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SMILES | CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C |
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InChI Identifier | InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3 |
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InChI Key | MMRGGLJWHXYKLZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. |
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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 | Isocopalane and spongiane diterpenoids |
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Alternative Parents | |
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Substituents | - Isocopalane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Cyclohexenone
- 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Phytocassane E,1TMS,isomer #1 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C)C23C)C1C | 2780.2 | Semi standard non polar | 33892256 | Phytocassane E,1TMS,isomer #2 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O)C23C)C1C | 2756.1 | Semi standard non polar | 33892256 | Phytocassane E,1TMS,isomer #3 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O)C23C)C1C | 2764.5 | Semi standard non polar | 33892256 | Phytocassane E,2TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C)C23C)C1C | 2742.1 | Semi standard non polar | 33892256 | Phytocassane E,2TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C)C23C)C1C | 2625.0 | Standard non polar | 33892256 | Phytocassane E,2TMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C | 2800.7 | Semi standard non polar | 33892256 | Phytocassane E,2TMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C | 2491.9 | Standard non polar | 33892256 | Phytocassane E,2TMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O)C23C)C1C | 2728.2 | Semi standard non polar | 33892256 | Phytocassane E,2TMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O)C23C)C1C | 2501.6 | Standard non polar | 33892256 | Phytocassane E,3TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C | 2709.7 | Semi standard non polar | 33892256 | Phytocassane E,3TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C23C)C1C | 2576.5 | Standard non polar | 33892256 | Phytocassane E,1TBDMS,isomer #1 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 3009.7 | Semi standard non polar | 33892256 | Phytocassane E,1TBDMS,isomer #2 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O)C23C)C1C | 3003.4 | Semi standard non polar | 33892256 | Phytocassane E,1TBDMS,isomer #3 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O)C23C)C1C | 3012.9 | Semi standard non polar | 33892256 | Phytocassane E,2TBDMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 3220.1 | Semi standard non polar | 33892256 | Phytocassane E,2TBDMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 3126.4 | Standard non polar | 33892256 | Phytocassane E,2TBDMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 3287.8 | Semi standard non polar | 33892256 | Phytocassane E,2TBDMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 2913.4 | Standard non polar | 33892256 | Phytocassane E,2TBDMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O)C23C)C1C | 3216.6 | Semi standard non polar | 33892256 | Phytocassane E,2TBDMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O)C23C)C1C | 2925.7 | Standard non polar | 33892256 | Phytocassane E,3TBDMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 3412.1 | Semi standard non polar | 33892256 | Phytocassane E,3TBDMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C23C)C1C | 3147.8 | Standard non polar | 33892256 |
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