Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 23:58:29 UTC |
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Updated at | 2022-09-04 23:58:29 UTC |
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NP-MRD ID | NP0204325 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4s)-1-ethenyl-1-methyl-4-(6-methylhepta-2,6-dien-2-yl)-2-(prop-1-en-2-yl)cyclohexane |
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Description | (1R,2R,4S)-1-ethenyl-1-methyl-4-(6-methylhepta-2,6-dien-2-yl)-2-(prop-1-en-2-yl)cyclohexane belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (1R,2R,4S)-1-ethenyl-1-methyl-4-(6-methylhepta-2,6-dien-2-yl)-2-(prop-1-en-2-yl)cyclohexane. |
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Structure | CC(=C)CCC=C(C)[C@H]1CC[C@](C)(C=C)[C@H](C1)C(C)=C InChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/t18-,19+,20-/m0/s1 |
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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 | (1R,2R,4S)-1-ethenyl-1-methyl-4-(6-methylhepta-2,6-dien-2-yl)-2-(prop-1-en-2-yl)cyclohexane |
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Traditional Name | (1R,2R,4S)-1-ethenyl-1-methyl-4-(6-methylhepta-2,6-dien-2-yl)-2-(prop-1-en-2-yl)cyclohexane |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)CCC=C(C)[C@H]1CC[C@](C)(C=C)[C@H](C1)C(C)=C |
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InChI Identifier | InChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/t18-,19+,20-/m0/s1 |
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InChI Key | DAGCNSBIYQRVRH-ZCNNSNEGSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Lobane diterpenoid
- Diterpenoid
- Branched unsaturated hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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