| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 00:58:50 UTC |
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| Updated at | 2021-07-15 17:21:02 UTC |
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| NP-MRD ID | NP0015819 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Penicimarin I |
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| Provided By | NPAtlas |
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| Description | Penicimarin I is found in Penicillium citrinum. Based on a literature review very few articles have been published on methyl 3-[(3R)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propanoate. |
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| Structure | [H]OC1=C2C(=O)O[C@]([H])(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C1[H] InChI=1S/C13H14O5/c1-17-11(15)6-5-9-7-8-3-2-4-10(14)12(8)13(16)18-9/h2-4,9,14H,5-7H2,1H3/t9-/m1/s1 |
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| Synonyms | | Value | Source |
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| Methyl 3-[(3R)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propanoic acid | Generator |
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| Chemical Formula | C13H14O5 |
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| Average Mass | 250.2500 Da |
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| Monoisotopic Mass | 250.08412 Da |
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| IUPAC Name | methyl 3-[(3R)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propanoate |
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| Traditional Name | methyl 3-[(3R)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]propanoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)CC[C@@H]1CC2=C(C(=O)O1)C(O)=CC=C2 |
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| InChI Identifier | InChI=1S/C13H14O5/c1-17-11(15)6-5-9-7-8-3-2-4-10(14)12(8)13(16)18-9/h2-4,9,14H,5-7H2,1H3/t9-/m1/s1 |
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| InChI Key | DOFCTMZPVWXBQU-SECBINFHSA-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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