| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 04:22:33 UTC |
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| Updated at | 2022-04-28 04:22:33 UTC |
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| NP-MRD ID | NP0059101 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [7'R(S),9R,10S]-7'-Deoxo-2'-deoxy-9,10-epoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl)verrucarin A |
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| Description | [7'R(S),9R,10S]-7'-Deoxo-2'-deoxy-9,10-epoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl)verrucarin A is found in Baccharis megapotamica. |
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| Structure | C[C@H](O)[C@@H]1OC[C@H](O)[C@H](C)CC(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)C=C\C=C\1)[C@@]3(C)[C@]21CO1 InChI=1S/C29H40O10/c1-16-11-23(33)35-14-28-10-9-26(3)24(39-26)25(28)38-21-12-20(27(28,4)29(21)15-36-29)37-22(32)8-6-5-7-19(17(2)30)34-13-18(16)31/h5-8,16-21,24-25,30-31H,9-15H2,1-4H3/b7-5+,8-6-/t16-,17+,18+,19-,20-,21-,24-,25-,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'S,4'R,6'S,9'S,14'R,15'R,18'R,19'E,21'E,25'R,26'S)-15'-hydroxy-18'-[(1S)-1-hydroxyethyl]-6',14',26'-trimethyl-2',5',11',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0^{3,9}.0^{4,6}.0^{9,26}]octacosane]-19',21'-diene-12',23'-dione |
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| Traditional Name | (1'R,2S,3'S,4'R,6'S,9'S,14'R,15'R,18'R,19'E,21'E,25'R,26'S)-15'-hydroxy-18'-[(1S)-1-hydroxyethyl]-6',14',26'-trimethyl-2',5',11',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0^{3,9}.0^{4,6}.0^{9,26}]octacosane]-19',21'-diene-12',23'-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](O)[C@@H]1OC[C@H](O)[C@H](C)CC(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[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/c1-16-11-23(33)35-14-28-10-9-26(3)24(39-26)25(28)38-21-12-20(27(28,4)29(21)15-36-29)37-22(32)8-6-5-7-19(17(2)30)34-13-18(16)31/h5-8,16-21,24-25,30-31H,9-15H2,1-4H3/b7-5+,8-6-/t16-,17+,18+,19-,20-,21-,24-,25-,26+,27-,28+,29+/m1/s1 |
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| InChI Key | BTEOYJDZVAVHJF-SSNVEWNOSA-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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