Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 13:29:34 UTC |
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Updated at | 2022-09-03 13:29:34 UTC |
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NP-MRD ID | NP0175916 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | eremolactone |
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Description | Eremolactone belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Thus, eremolactone is considered to be an isoprenoid. eremolactone is found in Eremophila fraseri. Based on a literature review very few articles have been published on Eremolactone. |
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Structure | C[C@H]1CCC23CCC(C=C12)C(C)(C)C3\C=C1/OC(=O)C(C)=C1 InChI=1S/C20H26O2/c1-12-5-7-20-8-6-14(10-16(12)20)19(3,4)17(20)11-15-9-13(2)18(21)22-15/h9-12,14,17H,5-8H2,1-4H3/b15-11-/t12-,14?,17?,20?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O2 |
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Average Mass | 298.4260 Da |
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Monoisotopic Mass | 298.19328 Da |
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IUPAC Name | (5Z)-3-methyl-5-{[(4S)-4,8,8-trimethyltricyclo[5.2.2.0^{1,5}]undec-5-en-9-yl]methylidene}-2,5-dihydrofuran-2-one |
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Traditional Name | (5Z)-3-methyl-5-{[(4S)-4,8,8-trimethyltricyclo[5.2.2.0^{1,5}]undec-5-en-9-yl]methylidene}furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CCC23CCC(C=C12)C(C)(C)C3\C=C1/OC(=O)C(C)=C1 |
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InChI Identifier | InChI=1S/C20H26O2/c1-12-5-7-20-8-6-14(10-16(12)20)19(3,4)17(20)11-15-9-13(2)18(21)22-15/h9-12,14,17H,5-8H2,1-4H3/b15-11-/t12-,14?,17?,20?/m0/s1 |
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InChI Key | XDOSSDQISIQOLI-MJNPNCJRSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Eremane diterpenoid
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enol ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- 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 | |
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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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