Record Information |
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Version | 1.0 |
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Created at | 2023-09-27 04:02:39 UTC |
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Updated at | 2024-04-19 09:54:52 UTC |
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NP-MRD ID | NP0331890 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | kitrinomycin B |
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Description | Not Available |
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Structure | COC(=O)C1=C(O)C2=CC(O)=C(C(O)=O)C(O)=C2C(=O)O1 InChI=1S/C12H8O9/c1-20-12(19)9-7(14)3-2-4(13)6(10(16)17)8(15)5(3)11(18)21-9/h2,13-15H,1H3,(H,16,17) |
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Synonyms | Not Available |
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Chemical Formula | C12H8O9 |
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Average Mass | 296.1870 Da |
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Monoisotopic Mass | 296.01683 Da |
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IUPAC Name | 4,6,8-trihydroxy-3-(methoxycarbonyl)-1-oxo-1H-isochromene-7-carboxylic acid |
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Traditional Name | 4,6,8-trihydroxy-3-(methoxycarbonyl)-1-oxoisochromene-7-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C(O)C2=CC(O)=C(C(O)=O)C(O)=C2C(=O)O1 |
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InChI Identifier | InChI=1S/C12H8O9/c1-20-12(19)9-7(14)3-2-4(13)6(10(16)17)8(15)5(3)11(18)21-9/h2,13-15H,1H3,(H,16,17) |
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InChI Key | SUXCSEWUNYMJLR-UHFFFAOYSA-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, 600 MHz, C2D6OS, experimental) | andrew.piggott@mq.edu.au | Not Available | Not Available | 2023-09-27 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | andrew.piggott@mq.edu.au | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental) | andrew.piggott@mq.edu.au | Not Available | Not Available | 2023-09-27 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | andrew.piggott@mq.edu.au | Not Available | Not Available | 2023-09-27 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | andrew.piggott@mq.edu.au | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | andrew.piggott@mq.edu.au | Not Available | Not Available | 2023-09-27 | 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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