Record Information |
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Version | 2.0 |
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Created at | 2021-01-05 22:32:47 UTC |
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Updated at | 2021-07-15 17:13:28 UTC |
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NP-MRD ID | NP0013063 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sterenin J |
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Provided By | NPAtlas |
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Description | Sterenin J is found in Stereum hirsutum. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Sterenin J (PMID: 25029175) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147). |
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Structure | [H]OC(=O)C1=C(C([H])=C(OC(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2C([H])([H])[H])C2=C1O[C@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C21H22O8/c1-9-5-11(22)7-13(23)16(9)20(26)28-14-6-10(2)17(19(24)25)18-12(14)8-15(29-18)21(3,4)27/h5-7,15,22-23,27H,8H2,1-4H3,(H,24,25)/t15-/m1/s1 |
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Synonyms | Value | Source |
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4-(2,4-Dihydroxy-6-methylbenzoyloxy)-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-7-carboxylate | Generator |
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Chemical Formula | C21H22O8 |
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Average Mass | 402.3990 Da |
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Monoisotopic Mass | 402.13147 Da |
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IUPAC Name | (2R)-4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid |
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Traditional Name | (2R)-4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(OC(=O)C2=C(O)C=C(O)C=C2C)=C2CC(OC2=C1C(O)=O)C(C)(C)O |
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InChI Identifier | InChI=1S/C21H22O8/c1-9-5-11(22)7-13(23)16(9)20(26)28-14-6-10(2)17(19(24)25)18-12(14)8-15(29-18)21(3,4)27/h5-7,15,22-23,27H,8H2,1-4H3,(H,24,25) |
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InChI Key | VOISZAZWZMMJKL-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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