Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 12:23:17 UTC |
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Updated at | 2022-09-12 12:23:18 UTC |
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NP-MRD ID | NP0328687 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3ar,4s,4ar,7as,8r,9ar)-4-hydroxy-4a,8-dimethyl-3-methylidene-octahydroazuleno[6,5-b]furan-2,5-dione |
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Description | (3AR,4S,4aR,7aS,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2,5-dione belongs to the class of organic compounds known as sesquiterpene lactones. These are sesquiterpenoids containing a lactone ring. (3ar,4s,4ar,7as,8r,9ar)-4-hydroxy-4a,8-dimethyl-3-methylidene-octahydroazuleno[6,5-b]furan-2,5-dione is found in Telekia speciosa. Based on a literature review very few articles have been published on (3aR,4S,4aR,7aS,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2,5-dione. |
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Structure | C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@]2(C)[C@H]1CCC2=O InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10-,12+,13+,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (3aR,4S,4aR,7aS,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2,5-dione |
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Traditional Name | (3aR,4S,4aR,7aS,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-octahydroazuleno[6,5-b]furan-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@]2(C)[C@H]1CCC2=O |
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InChI Identifier | InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10-,12+,13+,15+/m1/s1 |
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InChI Key | IOUNDPHKKPZPKB-KWCSVCGYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 sesquiterpene lactones. These are sesquiterpenoids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Sesquiterpene lactones |
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Alternative Parents | |
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Substituents | - Helenalin-skeleton
- Ambrosanolide
- Pseudoguaiane sesquiterpenoid
- Sesquiterpenoid
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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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