Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:22:42 UTC |
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Updated at | 2021-06-30 00:18:06 UTC |
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NP-MRD ID | NP0042802 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | culcitiolide I |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | culcitiolide I is found in Senecio culcitioides. It was first documented in 2013 (Mitsui, T., et al.). |
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Structure | [H]O[C@@]12C([H])=C3OC(=O)C(=C3[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=O)C([H])([H])[H] InChI=1S/C20H24O6/c1-6-10(2)17(22)26-16-15-12(4)18(23)25-13(15)9-20(24)14(21)8-7-11(3)19(16,20)5/h6,9,11,16,24H,7-8H2,1-5H3/b10-6+/t11-,16+,19-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O6 |
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Average Mass | 360.4060 Da |
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Monoisotopic Mass | 360.15729 Da |
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IUPAC Name | (4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4H,5H,6H,7H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]12C([H])=C3OC(=O)C(=C3[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=O)C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H24O6/c1-6-10(2)17(22)26-16-15-12(4)18(23)25-13(15)9-20(24)14(21)8-7-11(3)19(16,20)5/h6,9,11,16,24H,7-8H2,1-5H3/b10-6+/t11-,16+,19-,20+/m0/s1 |
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InChI Key | JRRUBQLITXADFJ-FDBYKCFRSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Senecio culcitioides | JEOL database | - Mitsui, T., et al., Chem. Pharm. Bull. 61, 816 (2013)
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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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