Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 06:14:04 UTC |
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Updated at | 2021-07-15 17:01:10 UTC |
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NP-MRD ID | NP0008705 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3R-(2R-hydroxypropyl)-8-hydroxyl-7-methyl-3,4-dihydroisocoumarine |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | 3Beta-[(R)-2-Hydroxypropyl]-7-methyl-8-hydroxyisochroman-1-one is also known as 3-HHM-dhic CPD or 3R-(2R-hydroxypropyl)-8-hydroxyl-7-methyl-3,4-dihydroisocoumarine. 3R-(2R-hydroxypropyl)-8-hydroxyl-7-methyl-3,4-dihydroisocoumarine is found in Albatrellus confluens. It was first documented in 2009 (PMID: 19721259). Based on a literature review very few articles have been published on 3beta-[(R)-2-Hydroxypropyl]-7-methyl-8-hydroxyisochroman-1-one. |
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Structure | [H]OC1=C2C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C1C([H])([H])[H] InChI=1S/C13H16O4/c1-7-3-4-9-6-10(5-8(2)14)17-13(16)11(9)12(7)15/h3-4,8,10,14-15H,5-6H2,1-2H3/t8-,10+/m1/s1 |
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Synonyms | Value | Source |
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3-HHM-DHIC CPD | MeSH | 3R-(2R-Hydroxypropyl)-8-hydroxyl-7-methyl-3,4-dihydroisocoumarine | MeSH |
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Chemical Formula | C13H16O4 |
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Average Mass | 236.2670 Da |
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Monoisotopic Mass | 236.10486 Da |
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IUPAC Name | (3R)-8-hydroxy-3-[(2R)-2-hydroxypropyl]-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one |
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Traditional Name | (3R)-8-hydroxy-3-[(2R)-2-hydroxypropyl]-7-methyl-3,4-dihydro-2-benzopyran-1-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](O)C[C@H]1CC2=C(C(=O)O1)C(O)=C(C)C=C2 |
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InChI Identifier | InChI=1S/C13H16O4/c1-7-3-4-9-6-10(5-8(2)14)17-13(16)11(9)12(7)15/h3-4,8,10,14-15H,5-6H2,1-2H3/t8-,10+/m1/s1 |
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InChI Key | WDCHVRICDGHOKM-SCZZXKLOSA-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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