Record Information |
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Version | 2.0 |
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Created at | 2021-01-05 21:36:30 UTC |
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Updated at | 2021-07-15 17:10:55 UTC |
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NP-MRD ID | NP0012133 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate |
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Provided By | NPAtlas |
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Description | 4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate is found in Stereum hirsutum. It was first documented in 2014 (PMID: 24054236). Based on a literature review very few articles have been published on 2,4-Dihydroxy-6-methylbenzoic acid 2-(3-methyl-2-butenyl)-3-methoxy-4-hydroxyphenyl ester. |
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Structure | [H]OC1=C([H])C(=C(C(=O)OC2=C(C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(O[H])=C1[H])C([H])([H])[H] InChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3 |
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Synonyms | Value | Source |
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2,4-Dihydroxy-6-methylbenzoate 2-(3-methyl-2-butenyl)-3-methoxy-4-hydroxyphenyl ester | Generator | 4-Hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoic acid | Generator |
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Chemical Formula | C20H22O6 |
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Average Mass | 358.3900 Da |
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Monoisotopic Mass | 358.14164 Da |
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IUPAC Name | 4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate |
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Traditional Name | 4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(OC(=O)C2=C(O)C=C(O)C=C2C)=C1CC=C(C)C |
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InChI Identifier | InChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3 |
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InChI Key | RGGLERSJYRMVRI-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 | |
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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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