Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 22:32:37 UTC |
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Updated at | 2021-07-15 17:13:27 UTC |
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NP-MRD ID | NP0013058 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sterenin E |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | Sterenin E is found in Stereum hirsutum. It was first documented in 2014 (PMID: 25029175). Based on a literature review very few articles have been published on 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid. |
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Structure | [H]OC(=O)C1=C(O[H])C(=C(OC(=O)C2=C(C([H])=C(O[H])C([H])=C2O[H])C([H])([H])[H])C([H])=C1C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] InChI=1S/C21H22O7/c1-10(2)5-6-14-16(8-12(4)18(19(14)24)20(25)26)28-21(27)17-11(3)7-13(22)9-15(17)23/h5,7-9,22-24H,6H2,1-4H3,(H,25,26) |
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Synonyms | Value | Source |
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4-(2,4-Dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoate | Generator |
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Chemical Formula | C21H22O7 |
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Average Mass | 386.4000 Da |
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Monoisotopic Mass | 386.13655 Da |
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IUPAC Name | 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid |
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Traditional Name | 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(C)C(C(O)=O)=C1O |
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InChI Identifier | InChI=1S/C21H22O7/c1-10(2)5-6-14-16(8-12(4)18(19(14)24)20(25)26)28-21(27)17-11(3)7-13(22)9-15(17)23/h5,7-9,22-24H,6H2,1-4H3,(H,25,26) |
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InChI Key | JOVUJYNAMNTBJE-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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