| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:22:34 UTC |
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| Updated at | 2021-07-15 17:22:33 UTC |
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| NP-MRD ID | NP0016386 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tolypocladenol C |
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| Provided By | NPAtlas |
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| Description | Tolypocladenol C is found in Tolypocladium and Tolypocladium geodes. Tolypocladenol C was first documented in 2017 (PMID: 28333084). Based on a literature review very few articles have been published on (4E)-5-hydroxy-4-[(6E)-1-hydroxy-2,4-dimethyloct-6-en-1-ylidene]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-3-one. |
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| Structure | [H]O\C(=C1/C(=O)N([H])[C@]([H])(C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H] InChI=1S/C21H27NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(22-21(18)26)12-15-7-9-16(23)10-8-15/h4-5,7-10,13-14,17,23-24H,6,11-12H2,1-3H3,(H,22,26)/b5-4+,19-18-/t13-,14+,17-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H27NO4 |
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| Average Mass | 357.4500 Da |
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| Monoisotopic Mass | 357.19401 Da |
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| IUPAC Name | (3Z,5S)-3-[(2R,4S,6E)-1-hydroxy-2,4-dimethyloct-6-en-1-ylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione |
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| Traditional Name | (3Z,5S)-3-[(2R,4S,6E)-1-hydroxy-2,4-dimethyloct-6-en-1-ylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C\CC(C)CC(C)C(\O)=C1\C(=O)NC(CC2=CC=C(O)C=C2)C1=O |
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| InChI Identifier | InChI=1S/C21H27NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(22-21(18)26)12-15-7-9-16(23)10-8-15/h4-5,7-10,13-14,17,23-24H,6,11-12H2,1-3H3,(H,22,26)/b5-4+,19-18- |
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| InChI Key | UWEVFTSLJNMTDZ-BNSIQKBXSA-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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