Record Information |
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Version | 1.0 |
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Created at | 2024-03-08 20:05:49 UTC |
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Updated at | 2024-04-19 10:12:13 UTC |
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NP-MRD ID | NP0332605 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3β-hydroxy-20-oxo-21,22-seco-30-nortaraxastan-22-oic acid |
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Description | Not Available |
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Structure | [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@](C)(C(O)=O)[C@]2([H])[C@H](C)C(C)=O InChI=1S/C29H48O4/c1-17(18(2)30)23-19-9-10-21-26(5)13-12-22(31)25(3,4)20(26)11-14-29(21,8)28(19,7)16-15-27(23,6)24(32)33/h17,19-23,31H,9-16H2,1-8H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,26+,27-,28-,29-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H48O4 |
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Average Mass | 460.6990 Da |
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Monoisotopic Mass | 460.35526 Da |
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IUPAC Name | (1S,2R,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-hydroxy-2,4a,4b,7,7,10a-hexamethyl-1-[(2S)-3-oxobutan-2-yl]-octadecahydrochrysene-2-carboxylic acid |
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Traditional Name | (1S,2R,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-hydroxy-2,4a,4b,7,7,10a-hexamethyl-1-[(2S)-3-oxobutan-2-yl]-dodecahydro-1H-chrysene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@](C)(C(O)=O)[C@]2([H])[C@H](C)C(C)=O |
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InChI Identifier | InChI=1S/C29H48O4/c1-17(18(2)30)23-19-9-10-21-26(5)13-12-22(31)25(3,4)20(26)11-14-29(21,8)28(19,7)16-15-27(23,6)24(32)33/h17,19-23,31H,9-16H2,1-8H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,26+,27-,28-,29-/m1/s1 |
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InChI Key | CRWDJXQXDLNEQB-CFMCNJPJSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.752760438 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.063088075 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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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