Record Information |
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Version | 1.0 |
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Created at | 2024-05-02 03:28:23 UTC |
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Updated at | 2024-05-02 04:20:30 UTC |
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NP-MRD ID | NP0332916 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8'-hydroxy-CBC |
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Description | Not Available |
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Structure | CCCCCC1=CC2=C(C=CC(C)(CC\C=C(/C)CO)O2)C(O)=C1 InChI=1/C21H30O3/c1-4-5-6-9-17-13-19(23)18-10-12-21(3,24-20(18)14-17)11-7-8-16(2)15-22/h8,10,12-14,22-23H,4-7,9,11,15H2,1-3H3/b16-8+ |
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Synonyms | Not Available |
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Chemical Formula | C21H30O3 |
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Average Mass | 330.4680 Da |
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Monoisotopic Mass | 330.21949 Da |
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IUPAC Name | 2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-2-methyl-7-pentyl-2H-chromen-5-ol |
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Traditional Name | 2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-2-methyl-7-pentylchromen-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1=CC2=C(C=CC(C)(CC\C=C(/C)CO)O2)C(O)=C1 |
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InChI Identifier | InChI=1/C21H30O3/c1-4-5-6-9-17-13-19(23)18-10-12-21(3,24-20(18)14-17)11-7-8-16(2)15-22/h8,10,12-14,22-23H,4-7,9,11,15H2,1-3H3/b16-8+ |
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InChI Key | BGLRGVYNEUIEHF-LZYBPNLTNA-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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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCL3, experimental) | jdm12@illinois.edu | University of Illinois at Urbana Champaign | Jonathan Maturano | 2024-05-02 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | jdm12@illinois.edu | University of Illinois at Urbana Champaign | Jonathan Maturano | 2024-05-02 | 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, 500, CDCl3, simulated) | jdm12@illinois.edu | University of Illinois at Urbana Champaign | Jonathan Maturano | 2024-05-02 | View Spectrum |
| 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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General References | - Roy P, Maturano J, Hasdemir H, Lopez A, Xu F, Hellman J, Tajkhorshid E, Sarlah D, Das A: Elucidating the Mechanism of Metabolism of Cannabichromene by Human Cytochrome P450s. J Nat Prod. 2024 Apr 26;87(4):639-651. doi: 10.1021/acs.jnatprod.3c00336. Epub 2024 Mar 13. [PubMed:38477310 ]
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