Record Information |
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Version | 2.0 |
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Created at | 2024-03-08 20:05:49 UTC |
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Updated at | 2024-09-03 04:19:45 UTC |
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NP-MRD ID | NP0332605 |
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Natural Product DOI | https://doi.org/10.57994/1865 |
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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 | CCC=CCCCCCCC=CCCCCCCC=CCCCC=CCCCCCCC=CCCCCCCC=CC InChI=1S/C42H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5-6,8,19,21-22,24,35,37-38,40H,4,7,9-18,20,23,25-34,36,39,41-42H2,1-2H3 |
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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 | dotetraconta-2,10,18,23,31,39-hexaene |
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Traditional Name | dotetraconta-2,10,18,23,31,39-hexaene |
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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 (1D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | 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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