Record Information |
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Version | 2.0 |
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Created at | 2024-10-18 15:45:17 UTC |
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Updated at | 2024-10-20 00:03:07 UTC |
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NP-MRD ID | NP0341897 |
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Natural Product DOI | https://doi.org/10.57994/3385 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Suberitenone K |
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Description | Based on a literature review very few articles have been published on Suberitenone K. |
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Structure | [H][C@@]1(CC(=O)C(C)=C[C@H]1O)C1=C[C@]2(C)C[C@@H](OC(C)=O)[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]2([H])CC1=O InChI=1S/C27H38O5/c1-15-10-20(30)17(11-19(15)29)18-13-26(5)14-22(32-16(2)28)24-25(3,4)8-7-9-27(24,6)23(26)12-21(18)31/h10,13,17,20,22-24,30H,7-9,11-12,14H2,1-6H3/t17-,20-,22-,23+,24+,26-,27-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H38O5 |
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Average Mass | 442.5960 Da |
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Monoisotopic Mass | 442.27192 Da |
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IUPAC Name | (4aS,4bR,8aS,9R,10aS)-2-[(1R,2R)-2-hydroxy-4-methyl-5-oxocyclohex-3-en-1-yl]-4b,8,8,10a-tetramethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl acetate |
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Traditional Name | (4aS,4bR,8aS,9R,10aS)-2-[(1R,2R)-2-hydroxy-4-methyl-5-oxocyclohex-3-en-1-yl]-4b,8,8,10a-tetramethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC(=O)C(C)=C[C@H]1O)C1=C[C@]2(C)C[C@@H](OC(C)=O)[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]2([H])CC1=O |
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InChI Identifier | InChI=1S/C27H38O5/c1-15-10-20(30)17(11-19(15)29)18-13-26(5)14-22(32-16(2)28)24-25(3,4)8-7-9-27(24,6)23(26)12-21(18)31/h10,13,17,20,22-24,30H,7-9,11-12,14H2,1-6H3/t17-,20-,22-,23+,24+,26-,27-/m1/s1 |
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InChI Key | RQEORWZKMLIEKA-VQCHYNGUSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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