Record Information |
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Version | 1.0 |
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Created at | 2020-09-23 02:00:12 UTC |
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Updated at | 2021-08-10 02:56:01 UTC |
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NP-MRD ID | NP0001651 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | RP-1551-3 |
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Provided By | NPAtlas |
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Description | RP-1551-3 is found in Penicillium and Penicillium sp. SPC-21609. It was first documented in 1999 (PMID: 10348038). Based on a literature review very few articles have been published on (6aS,9S,9aS)-9-[(2E)-but-2-enoyl]-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione. |
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Structure | [H]\C(=C(\[H])C([H])([H])[H])C(=O)[C@@]1([H])C(=O)O[C@@]2(C(=O)C(Cl)=C3C([H])=C(OC([H])=C3[C@]12[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] InChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14-,20-,21-,25+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H27ClO5 |
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Average Mass | 442.9400 Da |
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Monoisotopic Mass | 442.15470 Da |
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IUPAC Name | (6aS,9S,9aS)-9-[(2E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione |
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Traditional Name | (6aS,9S,9aS)-9-[(2E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-9H,9aH-furo[2,3-h]isochromene-6,8-dione |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(=C(\[H])C([H])([H])[H])C(=O)[C@@]1([H])C(=O)O[C@@]2(C(=O)C(Cl)=C3C([H])=C(OC([H])=C3[C@]12[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14-,20-,21-,25+/m1/s1 |
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InChI Key | CSVQAYRULZSEOH-DPTBCMQJSA-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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