| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 04:22:58 UTC |
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| Updated at | 2022-04-28 04:22:58 UTC |
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| NP-MRD ID | NP0059108 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2'S,3'R,4'S,7'R,8R)-7'-Deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]verrucarin A |
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| Description | (2'S,3'R,4'S,7'R,8R)-7'-Deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-[(1R)-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@]2(C)O[C@H]2C(=O)OC[C@@]23C[C@H](O)C(C)=C[C@@H]2O[C@H]2C[C@H](OC(=O)C=C\C=C\1)[C@]3(C)[C@@]21CO1 InChI=1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18+,19+,20-,21-,22-,24-,26-,27-,28-,29+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H38O11 |
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| Average Mass | 562.6120 Da |
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| Monoisotopic Mass | 562.24141 Da |
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| IUPAC Name | (1'S,2R,3'S,6'S,8'S,12'R,14'S,15'R,18'R,19'E,21'E,25'S,26'R)-6',15'-dihydroxy-18'-[(1S)-1-hydroxyethyl]-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0^{3,8}.0^{8,26}.0^{12,14}]octacosane]-4',19',21'-triene-11',23'-dione |
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| Traditional Name | (1'S,2R,3'S,6'S,8'S,12'R,14'S,15'R,18'R,19'E,21'E,25'S,26'R)-6',15'-dihydroxy-18'-[(1S)-1-hydroxyethyl]-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0^{3,8}.0^{8,26}.0^{12,14}]octacosane]-4',19',21'-triene-11',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@]2(C)O[C@H]2C(=O)OC[C@@]23C[C@H](O)C(C)=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/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18+,19+,20-,21-,22-,24-,26-,27-,28-,29+/m0/s1 |
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| InChI Key | ZGOCMMMDEQOCDU-JQUGHBSGSA-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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