Record Information |
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Version | 2.0 |
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Created at | 2024-10-18 15:51:29 UTC |
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Updated at | 2024-10-20 00:03:09 UTC |
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NP-MRD ID | NP0341899 |
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Natural Product DOI | https://doi.org/10.57994/3387 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Abeosuberitandiol |
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Description | Based on a literature review very few articles have been published on Abeosuberitandiol. |
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Structure | [H][C@]12C[C@@H]([C@@H](O)[C@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C(=O)C1=CC=C(C)C(O)=C1 InChI=1S/C27H38O5/c1-15-8-9-17(12-19(15)29)22(30)18-13-21-26(5)11-7-10-25(3,4)23(26)20(32-16(2)28)14-27(21,6)24(18)31/h8-9,12,18,20-21,23-24,29,31H,7,10-11,13-14H2,1-6H3/t18-,20-,21-,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 | (2S,3R,3aR,5R,5aS,9aR,9bR)-3-hydroxy-2-(3-hydroxy-4-methylbenzoyl)-3a,6,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-5-yl acetate |
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Traditional Name | (2S,3R,3aR,5R,5aS,9aR,9bR)-3-hydroxy-2-(3-hydroxy-4-methylbenzoyl)-3a,6,6,9a-tetramethyl-decahydrocyclopenta[a]naphthalen-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@@H]([C@@H](O)[C@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C(=O)C1=CC=C(C)C(O)=C1 |
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InChI Identifier | InChI=1S/C27H38O5/c1-15-8-9-17(12-19(15)29)22(30)18-13-21-26(5)11-7-10-25(3,4)23(26)20(32-16(2)28)14-27(21,6)24(18)31/h8-9,12,18,20-21,23-24,29,31H,7,10-11,13-14H2,1-6H3/t18-,20-,21-,23+,24-,26-,27-/m1/s1 |
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InChI Key | FNLMFBGIUOROJI-UFSNPAPZSA-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, 400 MHz, CDCl3, 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, CDCl3, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | olsens@usf.edu | University of South Florida | Bill J. Baker | 2024-10-18 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, 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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