| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:27:45 UTC |
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| Updated at | 2022-04-29 06:27:45 UTC |
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| NP-MRD ID | NP0086089 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tripterycoside A |
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| Description | Tripterycoside A is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,10R)-3-hydroxy-1-methyl-5-(propan-2-yl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2(7),3,5,11(15)-tetraen-14-one. |
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| Structure | [H][C@@]12CCC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC(O)=C3[C@@]1(C)CCC1=C2COC1=O)C(C)C InChI=1S/C26H34O9/c1-11(2)14-8-17(28)19-13(23(14)35-25-22(31)21(30)20(29)18(9-27)34-25)4-5-16-15-10-33-24(32)12(15)6-7-26(16,19)3/h8,11,16,18,20-22,25,27-31H,4-7,9-10H2,1-3H3/t16-,18+,20+,21-,22+,25-,26-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H34O9 |
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| Average Mass | 490.5490 Da |
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| Monoisotopic Mass | 490.22028 Da |
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| IUPAC Name | (1S,10R)-3-hydroxy-1-methyl-5-(propan-2-yl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,11(15)-tetraen-14-one |
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| Traditional Name | (1S,10R)-3-hydroxy-5-isopropyl-1-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,11(15)-tetraen-14-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CCC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC(O)=C3[C@@]1(C)CCC1=C2COC1=O)C(C)C |
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| InChI Identifier | InChI=1S/C26H34O9/c1-11(2)14-8-17(28)19-13(23(14)35-25-22(31)21(30)20(29)18(9-27)34-25)4-5-16-15-10-33-24(32)12(15)6-7-26(16,19)3/h8,11,16,18,20-22,25,27-31H,4-7,9-10H2,1-3H3/t16-,18+,20+,21-,22+,25-,26-/m0/s1 |
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| InChI Key | UTRVAYYJBQBUSZ-KUWLXNKRSA-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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