Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:11:04 UTC |
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Updated at | 2022-09-04 00:11:04 UTC |
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NP-MRD ID | NP0184925 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1e,3r,5z,8z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate |
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Description | Methyl (3R,5Z,8Z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl (1e,3r,5z,8z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate is found in Asteriscus graveolens. Based on a literature review very few articles have been published on methyl (3R,5Z,8Z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate. |
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Structure | COC(=O)C1=C/[C@@H](OC(C)=O)C(C)(C)\C=C/C(=O)/C(C)=C\CC\1 InChI=1S/C18H24O5/c1-12-7-6-8-14(17(21)22-5)11-16(23-13(2)19)18(3,4)10-9-15(12)20/h7,9-11,16H,6,8H2,1-5H3/b10-9-,12-7-,14-11+/t16-/m1/s1 |
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Synonyms | Value | Source |
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Methyl (3R,5Z,8Z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylic acid | Generator |
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Chemical Formula | C18H24O5 |
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Average Mass | 320.3850 Da |
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Monoisotopic Mass | 320.16237 Da |
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IUPAC Name | methyl (1E,3R,5Z,8Z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate |
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Traditional Name | methyl (1E,3R,5Z,8Z)-3-(acetyloxy)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C/[C@@H](OC(C)=O)C(C)(C)\C=C/C(=O)/C(C)=C\CC\1 |
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InChI Identifier | InChI=1S/C18H24O5/c1-12-7-6-8-14(17(21)22-5)11-16(23-13(2)19)18(3,4)10-9-15(12)20/h7,9-11,16H,6,8H2,1-5H3/b10-9-,12-7-,14-11+/t16-/m1/s1 |
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InChI Key | CLNDAYOHEVNSFF-JSMVRMJPSA-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 | - Humulane sesquiterpenoid
- Sesquiterpenoid
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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