Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:39:07 UTC |
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Updated at | 2022-09-12 15:39:07 UTC |
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NP-MRD ID | NP0330374 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4s,5r,7s,9s,10r,11s,12s,14s,16r,17s,19s)-10-(acetyloxy)-5,17-dihydroxy-16-[(1s)-1-[(2r)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate |
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Description | (1s,2s,4s,5r,7s,9s,10r,11s,12s,14s,16r,17s,19s)-10-(acetyloxy)-5,17-dihydroxy-16-[(1s)-1-[(2r)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate is found in Tacca plantaginea. |
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Structure | C[C@@H]([C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)C[C@@H]5O[C@@H]5[C@H](OC(C)=O)[C@]4(C)[C@H]3C[C@H](OC(C)=O)C12C)[C@H]1CC(C)=C(CO)C(=O)O1 InChI=1S/C32H44O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-28,33,36,38H,7-11H2,1-6H3/t13-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,30?,31+,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H44O11 |
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Average Mass | 604.6930 Da |
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Monoisotopic Mass | 604.28836 Da |
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IUPAC Name | (1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,16R,17S,19S)-10-(acetyloxy)-5,17-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0^{2,4}.0^{5,11}.0^{7,9}.0^{15,19}]nonadecan-14-yl acetate |
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Traditional Name | (1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,16R,17S,19S)-10-(acetyloxy)-5,17-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0^{2,4}.0^{5,11}.0^{7,9}.0^{15,19}]nonadecan-14-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)C[C@@H]5O[C@@H]5[C@H](OC(C)=O)[C@]4(C)[C@H]3C[C@H](OC(C)=O)C12C)[C@H]1CC(C)=C(CO)C(=O)O1 |
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InChI Identifier | InChI=1S/C32H44O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-28,33,36,38H,7-11H2,1-6H3/t13-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,30?,31+,32+/m1/s1 |
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InChI Key | LIEJWRQNKMQXKO-RLNXMBQDSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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