Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 06:44:26 UTC |
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Updated at | 2021-07-15 17:02:57 UTC |
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NP-MRD ID | NP0009328 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pyrenocine I |
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Provided By | NPAtlas |
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Description | Pyrenocine I is found in Paecilomyces. It was first documented in 2010 (PMID: 20588297). Based on a literature review very few articles have been published on Pyrenocine I. |
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Structure | [H]O[C@@]([H])(C(\[H])=C(/[H])C1=C(OC(=O)C([H])=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3/b5-4+/t7-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C11H14O4 |
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Average Mass | 210.2290 Da |
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Monoisotopic Mass | 210.08921 Da |
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IUPAC Name | 5-[(1E,3R)-3-hydroxybut-1-en-1-yl]-4-methoxy-6-methyl-2H-pyran-2-one |
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Traditional Name | 5-[(1E,3R)-3-hydroxybut-1-en-1-yl]-4-methoxy-6-methylpyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)OC(C)=C1\C=C\C(C)O |
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InChI Identifier | InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3/b5-4+ |
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InChI Key | PQGNXUDEWINQQV-SNAWJCMRSA-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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General References | - Hashida J, Niitsuma M, Iwatsuki M, Mori M, Ishiyama A, Namatame M, Nishihara-Tsukashima A, Nonaka K, Ui H, Masuma R, Otoguro K, Yamada H, Shiomi K, Omura S: Pyrenocine I, a new pyrenocine analog produced by Paecilomyces sp. FKI-3573. J Antibiot (Tokyo). 2010 Sep;63(9):559-61. doi: 10.1038/ja.2010.65. Epub 2010 Jun 30. [PubMed:20588297 ]
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