| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:13:05 UTC |
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| Updated at | 2022-04-28 10:13:05 UTC |
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| NP-MRD ID | NP0066050 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 12E,14-Secokoanolabdadiene |
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| Description | (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. 12E,14-Secokoanolabdadiene is found in Koanophyllon conglobatum. Based on a literature review very few articles have been published on (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one. |
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| Structure | CC(=O)[C@H](C\C=C(/C)C=C)[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C=C InChI=1S/C20H32O2/c1-7-15(3)10-11-17(16(4)22)20(6)13-9-12-19(5,14-21)18(20)8-2/h7-8,10,17-18,21H,1-2,9,11-14H2,3-6H3/b15-10+/t17-,18+,19-,20+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H32O2 |
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| Average Mass | 304.4740 Da |
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| Monoisotopic Mass | 304.24023 Da |
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| IUPAC Name | (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one |
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| Traditional Name | (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)[C@H](C\C=C(/C)C=C)[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C=C |
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| InChI Identifier | InChI=1S/C20H32O2/c1-7-15(3)10-11-17(16(4)22)20(6)13-9-12-19(5,14-21)18(20)8-2/h7-8,10,17-18,21H,1-2,9,11-14H2,3-6H3/b15-10+/t17-,18+,19-,20+/m0/s1 |
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| InChI Key | OTEFIMUKXOCZJU-WZYDXASZSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Koanophyllon conglobatum | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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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 | Monoterpenoids |
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| Direct Parent | Monocyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Monocyclic monoterpenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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