| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:46:08 UTC |
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| Updated at | 2021-07-15 17:17:53 UTC |
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| NP-MRD ID | NP0014660 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Inonotin D |
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| Provided By | NPAtlas |
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| Description | Inonotin D is found in Inonotus sp. BCC 23706. Inonotin D was first documented in 2015 (PMID: 26307664). Based on a literature review very few articles have been published on (1aR,1bS,2R,3R,4aR,5S,7aS)-3,5-dihydroxy-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-6-one. |
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| Structure | [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]([H])([C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]2(O[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H] InChI=1S/C15H24O3/c1-7-10(16)5-8-12(7)13-9(14(13,2)3)6-11(17)15(8,4)18/h7-10,12-13,16,18H,5-6H2,1-4H3/t7-,8+,9-,10+,12-,13-,15-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H24O3 |
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| Average Mass | 252.3540 Da |
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| Monoisotopic Mass | 252.17254 Da |
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| IUPAC Name | (1aR,1bS,2R,3R,4aR,5S,7aS)-3,5-dihydroxy-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-6-one |
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| Traditional Name | (1aR,1bS,2R,3R,4aR,5S,7aS)-3,5-dihydroxy-1,1,2,5-tetramethyl-octahydrocyclopropa[e]azulen-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1[C@H](O)C[C@@H]2[C@H]1[C@@H]1[C@H](CC(=O)[C@@]2(C)O)C1(C)C |
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| InChI Identifier | InChI=1S/C15H24O3/c1-7-10(16)5-8-12(7)13-9(14(13,2)3)6-11(17)15(8,4)18/h7-10,12-13,16,18H,5-6H2,1-4H3/t7-,8+,9-,10+,12-,13-,15-/m0/s1 |
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| InChI Key | XPSJYFPJGJRACN-GVFFDQDYSA-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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