Record Information |
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Version | 2.0 |
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Created at | 2024-05-11 22:26:29 UTC |
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Updated at | 2024-09-03 04:21:23 UTC |
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NP-MRD ID | NP0333163 |
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Natural Product DOI | https://doi.org/10.57994/2468 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cannabifolin J |
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Description | Cannabifolin J was first documented in 2022 (PMID: 36129755). Based on a literature review very few articles have been published on Cannabifolin J. |
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Structure | CC(O)CCC1=CC(O)=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C23H28O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,12,18-21,23-29H,2-3,11H2,1H3/t12?,18-,19-,20+,21-,23-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H28O10 |
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Average Mass | 464.4670 Da |
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Monoisotopic Mass | 464.16825 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-hydroxybutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-hydroxybutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(O)CCC1=CC(O)=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
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InChI Identifier | InChI=1S/C23H28O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,12,18-21,23-29H,2-3,11H2,1H3/t12?,18-,19-,20+,21-,23-/m1/s1 |
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InChI Key | NOZKKOXZFAJAIW-PAKWPHFASA-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum |
| 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, simulated) | Not Available | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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negundo var. cannabifolia | | |
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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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