Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:45:27 UTC |
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Updated at | 2022-09-09 23:45:27 UTC |
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NP-MRD ID | NP0292294 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6e,10e)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
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Description | (6E,10E)-2,6,10-Trimethyl-13-(3-furanyl)trideca-2,6,10-trien-4-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (6e,10e)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,6,10-trien-4-one is found in Bifurcaria bifurcata. Based on a literature review very few articles have been published on (6E,10E)-2,6,10-Trimethyl-13-(3-furanyl)trideca-2,6,10-trien-4-one. |
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Structure | CC(C)=CC(=O)C\C(C)=C\CC\C(C)=C\CCC1=COC=C1 InChI=1S/C20H28O2/c1-16(2)13-20(21)14-18(4)9-5-7-17(3)8-6-10-19-11-12-22-15-19/h8-9,11-13,15H,5-7,10,14H2,1-4H3/b17-8+,18-9+ |
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Synonyms | Not Available |
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Chemical Formula | C20H28O2 |
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Average Mass | 300.4420 Da |
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Monoisotopic Mass | 300.20893 Da |
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IUPAC Name | (6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
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Traditional Name | (6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(=O)C\C(C)=C\CC\C(C)=C\CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H28O2/c1-16(2)13-20(21)14-18(4)9-5-7-17(3)8-6-10-19-11-12-22-15-19/h8-9,11-13,15H,5-7,10,14H2,1-4H3/b17-8+,18-9+ |
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InChI Key | YMGPQWFLZKKFAH-YPOGWSRFSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Acryloyl-group
- Enone
- Furan
- Alpha,beta-unsaturated ketone
- Heteroaromatic compound
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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