Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:25:54 UTC |
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Updated at | 2022-09-05 20:25:55 UTC |
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NP-MRD ID | NP0219445 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene |
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Description | 1,3-Dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.0²,⁷]Dec-3-ene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene is found in Dictyota dichotoma. 1,3-Dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.0²,⁷]Dec-3-ene is possibly neutral. |
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Structure | CC(CCC=C(C)C)C1CCC2(C)C3CC=C(C)C2C13 InChI=1S/C20H32/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)19(20)18(16)17/h7,9,14,16-19H,6,8,10-12H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32 |
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Average Mass | 272.4760 Da |
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Monoisotopic Mass | 272.25040 Da |
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IUPAC Name | 1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene |
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Traditional Name | 1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)C)C1CCC2(C)C3CC=C(C)C2C13 |
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InChI Identifier | InChI=1S/C20H32/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)19(20)18(16)17/h7,9,14,16-19H,6,8,10-12H2,1-5H3 |
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InChI Key | ZPYIBBZFPVTBNG-UHFFFAOYSA-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 | - Bisabolane sesquiterpenoid
- Copaane sesquiterpenoid
- Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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