Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 05:52:30 UTC |
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Updated at | 2021-07-15 17:33:42 UTC |
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NP-MRD ID | NP0020451 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(2R,4R,5R,8S)-4- deacetyl-5-hydroxy- botryenalol |
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Provided By | NPAtlas |
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Description | (+)-(2R,4R,5R,8S)-4- deacetyl-5-hydroxy- botryenalol is found in Nemania bipapillata. It was first documented in 2019 (PMID: 31444403). Based on a literature review very few articles have been published on (3S,5R,7R,7aR)-7,7a-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,3,5,6,7,7a-hexahydro-1H-indene-4-carbaldehyde. |
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Structure | [H]OC([H])([H])[C@@]1(C2=C(C([H])=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] InChI=1S/C15H24O4/c1-9-5-11(18)15(19)12(10(9)6-16)14(4,8-17)7-13(15,2)3/h6,9,11,17-19H,5,7-8H2,1-4H3/t9-,11-,14-,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O4 |
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Average Mass | 268.3530 Da |
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Monoisotopic Mass | 268.16746 Da |
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IUPAC Name | (3S,5R,7R,7aR)-7,7a-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,3,5,6,7,7a-hexahydro-1H-indene-4-carbaldehyde |
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Traditional Name | (3S,5R,7R,7aR)-7,7a-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroindene-4-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@H](O)[C@]2(O)C(=C1C=O)[C@@](C)(CO)CC2(C)C |
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InChI Identifier | InChI=1S/C15H24O4/c1-9-5-11(18)15(19)12(10(9)6-16)14(4,8-17)7-13(15,2)3/h6,9,11,17-19H,5,7-8H2,1-4H3/t9-,11-,14-,15+/m1/s1 |
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InChI Key | JKGZOQASNFGTHB-VGKMCQHDSA-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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