Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:46:45 UTC |
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Updated at | 2022-09-09 21:46:45 UTC |
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NP-MRD ID | NP0290893 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4e,8s,9r,10r)-9-hydroxy-8-isopropyl-1,5-dimethyl-11-oxabicyclo[8.1.0]undec-4-en-2-yl (2e)-2-methylbut-2-enoate |
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Description | (1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-(propan-2-yl)-11-oxabicyclo[8.1.0]Undec-4-en-2-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. (1r,2s,4e,8s,9r,10r)-9-hydroxy-8-isopropyl-1,5-dimethyl-11-oxabicyclo[8.1.0]undec-4-en-2-yl (2e)-2-methylbut-2-enoate is found in Curio talinoides. Based on a literature review very few articles have been published on (1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-(propan-2-yl)-11-oxabicyclo[8.1.0]Undec-4-en-2-yl (2E)-2-methylbut-2-enoate. |
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Structure | C\C=C(/C)C(=O)O[C@H]1C\C=C(C)\CC[C@@H](C(C)C)[C@@H](O)[C@H]2O[C@]12C InChI=1S/C20H32O4/c1-7-14(5)19(22)23-16-11-9-13(4)8-10-15(12(2)3)17(21)18-20(16,6)24-18/h7,9,12,15-18,21H,8,10-11H2,1-6H3/b13-9+,14-7+/t15-,16-,17+,18+,20+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,4E,8S,9R,10R)-9-Hydroxy-1,5-dimethyl-8-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-4-en-2-yl (2E)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C20H32O4 |
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Average Mass | 336.4720 Da |
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Monoisotopic Mass | 336.23006 Da |
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IUPAC Name | (1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-4-en-2-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (1R,2S,4E,8S,9R,10R)-9-hydroxy-8-isopropyl-1,5-dimethyl-11-oxabicyclo[8.1.0]undec-4-en-2-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C(=O)O[C@H]1C\C=C(C)\CC[C@@H](C(C)C)[C@@H](O)[C@H]2O[C@]12C |
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InChI Identifier | InChI=1S/C20H32O4/c1-7-14(5)19(22)23-16-11-9-13(4)8-10-15(12(2)3)17(21)18-20(16,6)24-18/h7,9,12,15-18,21H,8,10-11H2,1-6H3/b13-9+,14-7+/t15-,16-,17+,18+,20+/m0/s1 |
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InChI Key | JYFQGNVUDRLGJK-ZDHUPIKLSA-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 germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. |
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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 | Germacrane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Germacrane sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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