| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:43:59 UTC |
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| Updated at | 2021-07-15 17:17:46 UTC |
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| NP-MRD ID | NP0014615 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Pinophilin D |
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| Provided By | NPAtlas |
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| Description | Pinophilin D is found in Penicillium and Talaromyces pinophilus. Based on a literature review very few articles have been published on (7S,8S,8aS)-8-hydroxy-3-(3-hydroxyprop-1-en-1-yl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate. |
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| Structure | [H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2(C(=O)C([H])=C3C([H])=C(OC([H])([H])[C@@]3([H])[C@]2([H])O[H])C(\[H])=C(/[H])C([H])([H])O[H])C([H])([H])[H])C(=C1[H])C([H])([H])[H] InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-9,15,19,22-24,26H,5,10H2,1-2H3/b4-3+/t15-,19+,21-/m1/s1 |
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| Synonyms | | Value | Source |
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| (7S,8S,8AS)-8-hydroxy-3-(3-hydroxyprop-1-en-1-yl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoic acid | 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 | (7S,8S,8aS)-8-hydroxy-3-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate |
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| Traditional Name | (7S,8S,8aS)-8-hydroxy-3-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=CC(O)=CC(O)=C1C(=O)O[C@@]1(C)[C@@H](O)[C@@H]2COC(C=CCO)=CC2=CC1=O |
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| InChI Identifier | InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-9,15,19,22-24,26H,5,10H2,1-2H3/t15-,19+,21-/m1/s1 |
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| InChI Key | IBOLUJUHKDADNQ-MFMILTCTSA-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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