Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:35:00 UTC |
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Updated at | 2021-07-15 16:48:11 UTC |
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NP-MRD ID | NP0004085 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Isosativenetriol |
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Provided By | NPAtlas |
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Description | Isosativenetriol is found in Drechslera and Pyrenophora dematioidea. It was first documented in 2002 (PMID: 11908970). Based on a literature review very few articles have been published on (3R,4S,8S)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.0³,⁸]Decane-2,9-diol. |
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Structure | [H]O[C@@]1([H])[C@]2([H])C(=C([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]1([H])[C@]3([H])[C@]2([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H24O3/c1-7-9-12(16)10-8(14(2,3)18)5-6-15(7,4)11(10)13(9)17/h8-13,16-18H,1,5-6H2,2-4H3/t8-,9-,10-,11+,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 | (1S,2R,3R,4S,7R,8S,9S)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.0^{3,8}]decane-2,9-diol |
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Traditional Name | (1S,2R,3R,4S,7R,8S,9S)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.0^{3,8}]decane-2,9-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)[C@H]1CCC2(C)[C@H]3C(O)C(C(O)[C@@H]13)C2=C |
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InChI Identifier | InChI=1S/C15H24O3/c1-7-9-12(16)10-8(14(2,3)18)5-6-15(7,4)11(10)13(9)17/h8-13,16-18H,1,5-6H2,2-4H3/t8-,9?,10-,11+,12?,13?,15?/m0/s1 |
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InChI Key | ZAMMUPBTBWXWKL-CVSQCXRCSA-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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