Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 01:00:11 UTC |
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Updated at | 2021-06-30 00:19:28 UTC |
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NP-MRD ID | NP0043659 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | cephaloziellin K |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | cephaloziellin K is found in Cephaloziella kiaeri. It was first documented in 2013 (Li, R. -J., et al.). |
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Structure | [H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)\C(=C(\C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])C(=O)[C@@]23C([H])([H])[H])C1([H])[H] InChI=1S/C20H20O6/c1-11(13-9-15(25-18(13)22)12-6-7-24-10-12)8-17-20(2)14(19(23)26-17)4-3-5-16(20)21/h4,6-7,10,15,17H,3,5,8-9H2,1-2H3/b13-11-/t15-,17-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O6 |
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Average Mass | 356.3740 Da |
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Monoisotopic Mass | 356.12599 Da |
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IUPAC Name | (3R,3aR)-3-{2-[(3Z,5R)-5-(furan-3-yl)-2-oxooxolan-3-ylidene]propyl}-3a-methyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1,4-dione |
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Traditional Name | (3R,3aR)-3-{2-[(3Z,5R)-5-(furan-3-yl)-2-oxooxolan-3-ylidene]propyl}-3a-methyl-5,6-dihydro-3H-2-benzofuran-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)\C(=C(\C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])C(=O)[C@@]23C([H])([H])[H])C1([H])[H] |
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InChI Identifier | InChI=1S/C20H20O6/c1-11(13-9-15(25-18(13)22)12-6-7-24-10-12)8-17-20(2)14(19(23)26-17)4-3-5-16(20)21/h4,6-7,10,15,17H,3,5,8-9H2,1-2H3/b13-11-/t15-,17-,20+/m1/s1 |
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InChI Key | YSMKTAQFAWMSRW-AWOYCREVSA-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, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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Cylindrocolea kiaeri | JEOL database | - Li, R. -J., et al, J. Nat. Prod. 76, 1700 (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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