| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:34:57 UTC |
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| Updated at | 2021-07-15 17:17:13 UTC |
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| NP-MRD ID | NP0014406 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,8,10-trihydroxy-4-methoxy-6-methylbenzocoumarin |
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| Provided By | NPAtlas |
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| Description | 3,8,10-trihydroxy-4-methoxy-6-methylbenzocoumarin is found in Unknown sp. KC871044.1. 3,8,10-trihydroxy-4-methoxy-6-methylbenzocoumarin was first documented in 2015 (PMID: 26172329). Based on a literature review very few articles have been published on 3,8,10-trihydroxy-4-methoxy-6-methyl-2H-benzo[h]chromen-2-one. |
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| Structure | [H]OC1=C([H])C(O[H])=C2C3=C(C([H])=C(C2=C1[H])C([H])([H])[H])C(OC([H])([H])[H])=C(O[H])C(=O)O3 InChI=1S/C15H12O6/c1-6-3-9-13(21-15(19)12(18)14(9)20-2)11-8(6)4-7(16)5-10(11)17/h3-5,16-18H,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H12O6 |
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| Average Mass | 288.2550 Da |
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| Monoisotopic Mass | 288.06339 Da |
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| IUPAC Name | 3,8,10-trihydroxy-4-methoxy-6-methyl-2H-benzo[h]chromen-2-one |
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| Traditional Name | 3,8,10-trihydroxy-4-methoxy-6-methylbenzo[h]chromen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(O)C(=O)OC2=C3C(O)=CC(O)=CC3=C(C)C=C12 |
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| InChI Identifier | InChI=1S/C15H12O6/c1-6-3-9-13(21-15(19)12(18)14(9)20-2)11-8(6)4-7(16)5-10(11)17/h3-5,16-18H,1-2H3 |
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| InChI Key | CIMZDMAGWOADKL-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Unknown sp. KC871044.1 | NPAtlas | |
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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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