| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 04:22:53 UTC |
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| Updated at | 2022-04-28 04:22:53 UTC |
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| NP-MRD ID | NP0059106 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [7'R(R)]-7'-Deoxo-16-hydroxy-7'-(1-hydroxyethyl)verrucarin A |
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| Description | [7'R(R)]-7'-Deoxo-16-hydroxy-7'-(1-hydroxyethyl)verrucarin A is found in Baccharis megapotamica. |
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| Structure | C[C@@H](O)[C@]1(O)OCC[C@@H](C)CC(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\C=C/C=C\1)[C@@]3(C)[C@]21CO1 InChI=1S/C29H40O10/c1-18-8-11-36-29(34,19(2)31)9-5-4-6-24(32)39-21-14-23-28(17-37-28)26(21,3)27(16-35-25(33)12-18)10-7-20(15-30)13-22(27)38-23/h4-6,9,13,18-19,21-23,30-31,34H,7-8,10-12,14-17H2,1-3H3/b6-4-,9-5-/t18-,19-,21-,22-,23-,26-,27-,28+,29-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H40O10 |
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| Average Mass | 548.6290 Da |
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| Monoisotopic Mass | 548.26215 Da |
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| IUPAC Name | (1'R,2S,3'R,8'R,13'R,17'R,18'E,20'Z,24'R,25'S)-17'-hydroxy-17'-[(1R)-1-hydroxyethyl]-5'-(hydroxymethyl)-13',25'-dimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',22'-dione |
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| Traditional Name | (1'R,2S,3'R,8'R,13'R,17'R,18'E,20'Z,24'R,25'S)-17'-hydroxy-17'-[(1R)-1-hydroxyethyl]-5'-(hydroxymethyl)-13',25'-dimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',22'-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](O)[C@]1(O)OCC[C@@H](C)CC(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\C=C/C=C\1)[C@@]3(C)[C@]21CO1 |
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| InChI Identifier | InChI=1S/C29H40O10/c1-18-8-11-36-29(34,19(2)31)9-5-4-6-24(32)39-21-14-23-28(17-37-28)26(21,3)27(16-35-25(33)12-18)10-7-20(15-30)13-22(27)38-23/h4-6,9,13,18-19,21-23,30-31,34H,7-8,10-12,14-17H2,1-3H3/b6-4-,9-5-/t18-,19-,21-,22-,23-,26-,27-,28+,29-/m1/s1 |
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| InChI Key | BPVFXPOATQQMEH-WORUBKERSA-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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