| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:44:01 UTC |
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| Updated at | 2021-07-15 17:17:46 UTC |
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| NP-MRD ID | NP0014616 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Pinophilin E |
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| Provided By | NPAtlas |
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| Description | Pinophilin E is found in Penicillium and Talaromyces pinophilus. Based on a literature review very few articles have been published on (7S,8S,8aS)-7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate. |
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| Structure | [H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2([H])[C@@]3([H])C(=C([H])C(=O)[C@]2(O[H])C([H])([H])[H])C([H])=C(OC3([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C(=C1[H])C([H])([H])[H] InChI=1S/C21H24O8/c1-10-4-13(23)8-16(24)18(10)20(26)29-19-15-9-28-14(5-11(2)22)6-12(15)7-17(25)21(19,3)27/h4,6-8,11,15,19,22-24,27H,5,9H2,1-3H3/t11-,15+,19-,21+/m0/s1 |
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| Synonyms | | Value | Source |
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| (7S,8S,8AS)-7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoic acid | Generator |
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| Chemical Formula | C21H24O8 |
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| Average Mass | 404.4150 Da |
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| Monoisotopic Mass | 404.14712 Da |
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| IUPAC Name | (7S,8S,8aS)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate |
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| Traditional Name | (7S,8S,8aS)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(O)CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)C3=C(O)C=C(O)C=C3C)[C@@H]2CO1 |
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| InChI Identifier | InChI=1S/C21H24O8/c1-10-4-13(23)8-16(24)18(10)20(26)29-19-15-9-28-14(5-11(2)22)6-12(15)7-17(25)21(19,3)27/h4,6-8,11,15,19,22-24,27H,5,9H2,1-3H3/t11?,15-,19+,21-/m1/s1 |
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| InChI Key | WKBBEOYRGCTFKF-KZVNWMJWSA-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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