Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:42:03 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041056 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phytocassane A |
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Description | Phytocassane A 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 A. |
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Structure | CC1C2CCC3C(C)(C)C(=O)C(O)CC3(C)C2C(=O)C=C1C=C InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3 |
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Synonyms | Value | Source |
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(-)-Phytocassane a | 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-3-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-3-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 | 166547-21-3 |
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SMILES | CC1C2CCC3C(C)(C)C(=O)C(O)CC3(C)C2C(=O)C=C1C=C |
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InChI Identifier | InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3 |
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InChI Key | XVEOIKIXOSKAFL-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 | |
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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 A,1TMS,isomer #1 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)C(O[Si](C)(C)C)CC23C)C1C | 2807.2 | Semi standard non polar | 33892256 | Phytocassane A,1TMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O)CC23C)C1C | 2738.7 | Semi standard non polar | 33892256 | Phytocassane A,1TMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)C(O)CC23C)C1C | 2746.7 | Semi standard non polar | 33892256 | Phytocassane A,2TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)C(O[Si](C)(C)C)CC23C)C1C | 2745.4 | Semi standard non polar | 33892256 | Phytocassane A,2TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(=O)C(O[Si](C)(C)C)CC23C)C1C | 2603.5 | Standard non polar | 33892256 | Phytocassane A,2TMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC23C)C1C | 2797.7 | Semi standard non polar | 33892256 | Phytocassane A,2TMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC23C)C1C | 2554.4 | Standard non polar | 33892256 | Phytocassane A,2TMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O)CC23C)C1C | 2724.7 | Semi standard non polar | 33892256 | Phytocassane A,2TMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O)CC23C)C1C | 2530.8 | Standard non polar | 33892256 | Phytocassane A,3TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC23C)C1C | 2702.1 | Semi standard non polar | 33892256 | Phytocassane A,3TMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC23C)C1C | 2657.9 | Standard non polar | 33892256 | Phytocassane A,1TBDMS,isomer #1 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3042.9 | Semi standard non polar | 33892256 | Phytocassane A,1TBDMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC23C)C1C | 3000.7 | Semi standard non polar | 33892256 | Phytocassane A,1TBDMS,isomer #3 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)C(O)CC23C)C1C | 2994.1 | Semi standard non polar | 33892256 | Phytocassane A,2TBDMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3209.3 | Semi standard non polar | 33892256 | Phytocassane A,2TBDMS,isomer #1 | C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3122.8 | Standard non polar | 33892256 | Phytocassane A,2TBDMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3274.4 | Semi standard non polar | 33892256 | Phytocassane A,2TBDMS,isomer #2 | C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3011.5 | Standard non polar | 33892256 | Phytocassane A,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)=C(O)CC23C)C1C | 3201.2 | Semi standard non polar | 33892256 | Phytocassane A,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)=C(O)CC23C)C1C | 3003.9 | Standard non polar | 33892256 | Phytocassane A,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)=C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3365.9 | Semi standard non polar | 33892256 | Phytocassane A,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)=C(O[Si](C)(C)C(C)(C)C)CC23C)C1C | 3299.3 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Phytocassane A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfs-1090000000-36e6795c646b9bca3625 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytocassane A GC-MS (1 TMS) - 70eV, Positive | splash10-00di-2189000000-0b79c10ba429aef44d27 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytocassane A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytocassane A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 10V, Positive-QTOF | splash10-014i-1059000000-92c59bfebd46f8740e57 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 20V, Positive-QTOF | splash10-000j-3091000000-1117f525056efb90c172 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 40V, Positive-QTOF | splash10-0f7c-8290000000-324e54cebbf2cbe228e1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 10V, Negative-QTOF | splash10-014i-0009000000-ced6464e014e37e7978b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 20V, Negative-QTOF | splash10-014i-0029000000-f19593ea1fbd3655b144 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 40V, Negative-QTOF | splash10-000b-1090000000-c4f540c68cde6496b244 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 10V, Negative-QTOF | splash10-014i-0009000000-d337ec43015bf5d00be6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 20V, Negative-QTOF | splash10-014i-0049000000-03cb923020f309d5104c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 40V, Negative-QTOF | splash10-029b-0092000000-84be0908f642ed4dca80 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 10V, Positive-QTOF | splash10-014i-0059000000-69336ae79e7e0b2413ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 20V, Positive-QTOF | splash10-0frt-0291000000-ad6258c50548ce125d55 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytocassane A 40V, Positive-QTOF | splash10-055u-4290000000-04d352856f87a3615258 | 2021-09-24 | Wishart Lab | View Spectrum |
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