Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 03:58:05 UTC |
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Updated at | 2022-04-28 03:58:05 UTC |
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NP-MRD ID | NP0058628 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Micordilin |
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Description | Micordilin belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Micordilin is found in Mikania cordifolia . Based on a literature review very few articles have been published on Micordilin. |
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Structure | CC(=O)OC[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)[C@@H]1O[C@@H](O)[C@H]2O1 InChI=1S/C17H20O7/c1-7-10-4-11-8(2)16-23-13(15(20)24-16)17(11,6-21-9(3)18)5-12(10)22-14(7)19/h10-13,15-16,20H,1-2,4-6H2,3H3/t10-,11+,12-,13-,15-,16+,17+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H20O7 |
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Average Mass | 336.3400 Da |
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Monoisotopic Mass | 336.12090 Da |
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IUPAC Name | [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadecan-2-yl]methyl acetate |
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Traditional Name | [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadecan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)[C@@H]1O[C@@H](O)[C@H]2O1 |
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InChI Identifier | InChI=1S/C17H20O7/c1-7-10-4-11-8(2)16-23-13(15(20)24-16)17(11,6-21-9(3)18)5-12(10)22-14(7)19/h10-13,15-16,20H,1-2,4-6H2,3H3/t10-,11+,12-,13-,15-,16+,17+/m1/s1 |
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InChI Key | KIMFLFYOUFXUAC-XLOUWHCTSA-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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Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Meta-dioxolane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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