| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 01:24:14 UTC |
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| Updated at | 2021-07-15 16:47:31 UTC |
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| NP-MRD ID | NP0003840 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Xyloketal C |
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| Provided By | NPAtlas |
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| Description | Xyloketal C is found in Xylaria. Based on a literature review very few articles have been published on (5R,8R,9R,15R,16R,19R)-5,8,16,19-tetramethyl-4,6,18,20-tetraoxapentacyclo[11.7.0.0³,¹¹.0⁵,⁹.0¹⁵,¹⁹]Icosa-1,3(11),12-triene. |
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| Structure | [H]C1=C2O[C@]3(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C2=C([H])C2=C1O[C@]1(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H26O4/c1-11-9-21-19(3)15(11)6-13-5-14-7-16-12(2)10-22-20(16,4)24-18(14)8-17(13)23-19/h5,8,11-12,15-16H,6-7,9-10H2,1-4H3/t11-,12-,15+,16+,19+,20+/m0/s1 |
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| Synonyms | | Value | Source |
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| (2R)-2,8,13b,14b-Tetramethyl-3,4,7,8-tetrahydro-2b,3beta:8a,7a-bis(epoxyethano)-2H,6H-benzo[1,2-b:5,4-b']dipyran | Generator | | (2R)-2,8,13Β,14β-tetramethyl-3,4,7,8-tetrahydro-2β,3beta:8α,7α-bis(epoxyethano)-2H,6H-benzo[1,2-b:5,4-b']dipyran | Generator |
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| Chemical Formula | C20H26O4 |
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| Average Mass | 330.4240 Da |
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| Monoisotopic Mass | 330.18311 Da |
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| IUPAC Name | (5R,8R,9R,15R,16R,19R)-5,8,16,19-tetramethyl-4,6,18,20-tetraoxapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1,3(11),12-triene |
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| Traditional Name | (5R,8R,9R,15R,16R,19R)-5,8,16,19-tetramethyl-4,6,18,20-tetraoxapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1,3(11),12-triene |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1CO[C@]2(C)OC3=CC4=C(C[C@@H]5[C@@H](C)CO[C@]5(C)O4)C=C3C[C@H]12 |
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| InChI Identifier | InChI=1S/C20H26O4/c1-11-9-21-19(3)15(11)6-13-5-14-7-16-12(2)10-22-20(16,4)24-18(14)8-17(13)23-19/h5,8,11-12,15-16H,6-7,9-10H2,1-4H3/t11-,12-,15+,16+,19+,20+/m0/s1 |
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| InChI Key | GKWTWWJVLKOABN-XZRFTHSASA-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 | | Species Name | Source | Reference |
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| Xylaria | NPAtlas | |
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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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