Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:22:41 UTC |
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Updated at | 2022-09-09 22:22:41 UTC |
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NP-MRD ID | NP0291329 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-[(2z,5r)-3,5-diethyl-5-[(2r,3e)-2-ethylhex-3-en-1-yl]furan-2-ylidene]acetate |
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Description | CHEMBL255878 belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. methyl 2-[(2z,5r)-3,5-diethyl-5-[(2r,3e)-2-ethylhex-3-en-1-yl]furan-2-ylidene]acetate is found in Plakortis angulospiculatus and Plakortis halichondrioides. Based on a literature review very few articles have been published on CHEMBL255878. |
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Structure | CC\C=C\[C@H](CC)C[C@@]1(CC)O\C(=C/C(=O)OC)C(CC)=C1 InChI=1S/C19H30O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h10-12,14-15H,6-9,13H2,1-5H3/b11-10+,17-12-/t15-,19+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H30O3 |
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Average Mass | 306.4460 Da |
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Monoisotopic Mass | 306.21949 Da |
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IUPAC Name | methyl 2-[(2Z,5R)-3,5-diethyl-5-[(2R,3E)-2-ethylhex-3-en-1-yl]-2,5-dihydrofuran-2-ylidene]acetate |
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Traditional Name | methyl [(2Z,5R)-3,5-diethyl-5-[(2R,3E)-2-ethylhex-3-en-1-yl]furan-2-ylidene]acetate |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C\[C@H](CC)C[C@@]1(CC)O\C(=C/C(=O)OC)C(CC)=C1 |
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InChI Identifier | InChI=1S/C19H30O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h10-12,14-15H,6-9,13H2,1-5H3/b11-10+,17-12-/t15-,19+/m0/s1 |
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InChI Key | KQEJJCDYCOPPSL-NMKLUNCLSA-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 dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Not Available |
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Direct Parent | Dihydrofurans |
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Alternative Parents | |
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Substituents | - Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Dihydrofuran
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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