Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:36:14 UTC |
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Updated at | 2021-07-15 16:48:14 UTC |
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NP-MRD ID | NP0004104 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | CJ-21,058 |
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Provided By | NPAtlas |
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Description | CJ-21,058 is found in Unknown-fungus sp. It was first documented in 2002 (PMID: 11918061). Based on a literature review very few articles have been published on (3E)-3-[hydroxy({1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl})methylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione (PMID: 19196237). |
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Structure | [H]O\C(=C1\C(=O)N(C([H])([H])[H])[C@@]([H])(C1=O)C([H])([H])O[H])[C@]1(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])[H])C(=C([H])[C@@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H] InChI=1S/C23H33NO4/c1-6-7-16-14(3)11-15-10-13(2)8-9-17(15)23(16,4)21(27)19-20(26)18(12-25)24(5)22(19)28/h6-7,11,13,15-18,25,27H,8-10,12H2,1-5H3/b7-6+,21-19+/t13-,15+,16-,17+,18+,23+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H33NO4 |
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Average Mass | 387.5200 Da |
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Monoisotopic Mass | 387.24096 Da |
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IUPAC Name | (3E,5R)-3-{[(1S,2S,4aR,6S,8aR)-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione |
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Traditional Name | (3E,5R)-3-{[(1S,2S,4aR,6S,8aR)-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl](hydroxy)methylidene}-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\C1C(C)=CC2CC(C)CCC2C1(C)C(\O)=C1\C(=O)C(CO)N(C)C1=O |
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InChI Identifier | InChI=1S/C23H33NO4/c1-6-7-16-14(3)11-15-10-13(2)8-9-17(15)23(16,4)21(27)19-20(26)18(12-25)24(5)22(19)28/h6-7,11,13,15-18,25,27H,8-10,12H2,1-5H3/b7-6+,21-19+ |
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InChI Key | ZTPMRDYXXHRMRU-QTEVMKNISA-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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