| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 20:35:47 UTC |
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| Updated at | 2021-07-15 17:06:55 UTC |
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| NP-MRD ID | NP0010732 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Xylaranone |
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| Provided By | NPAtlas |
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| Description | Xylaranone is found in Biscogniauxia nummularia. Xylaranone was first documented in 2012 (PMID: 22486738). Based on a literature review very few articles have been published on (1S,3aS,4S,7S,8aS)-4-hydroxy-1,4-dimethyl-7-(prop-1-en-2-yl)-decahydroazulen-2-one. |
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| Structure | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]([H])(C(=O)C([H])([H])[C@]12[H])C([H])([H])[H] InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h10-13,17H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H24O2 |
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| Average Mass | 236.3550 Da |
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| Monoisotopic Mass | 236.17763 Da |
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| IUPAC Name | (1S,3aS,4S,7S,8aS)-4-hydroxy-1,4-dimethyl-7-(prop-1-en-2-yl)-decahydroazulen-2-one |
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| Traditional Name | (1S,3aS,4S,7S,8aS)-4-hydroxy-1,4-dimethyl-7-(prop-1-en-2-yl)-octahydroazulen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1[C@H]2C[C@H](CC[C@](C)(O)[C@H]2CC1=O)C(C)=C |
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| InChI Identifier | InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h10-13,17H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1 |
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| InChI Key | BVYREQQJQGBFFO-AIUMHDJVSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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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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