Record Information |
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Version | 1.0 |
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Created at | 2024-05-09 01:10:08 UTC |
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Updated at | 2024-05-09 01:35:39 UTC |
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NP-MRD ID | NP0333108 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Officinalisoid C |
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Description | Not Available |
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Structure | C[C@@H]1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H](O)C1=C)C(O)=O InChI=1S/C30H48O4/c1-17-18(2)24-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(24,25(33)34)16-20(17)31/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19?,20+,21?,22?,23-,24?,27-,28+,29+,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O4 |
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Average Mass | 472.7100 Da |
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Monoisotopic Mass | 472.35526 Da |
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IUPAC Name | (1R,3R,4aR,6aR,6bR,10S,12aR)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-docosahydropicene-4a-carboxylic acid |
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Traditional Name | (1R,3R,4aR,6aR,6bR,10S,12aR)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-hexadecahydropicene-4a-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H](O)C1=C)C(O)=O |
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InChI Identifier | InChI=1S/C30H48O4/c1-17-18(2)24-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(24,25(33)34)16-20(17)31/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19?,20+,21?,22?,23-,24?,27-,28+,29+,30+/m0/s1 |
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InChI Key | CZMRLCJEAXGTNS-GLHRDUMRSA-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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| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600, C5D5deposition_typeN, simulated) | jindongzhongkm@163.com | Kunming University of Science and Technology | jindongzhong | 2024-05-09 | View Spectrum |
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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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