Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 03:26:41 UTC |
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Updated at | 2022-04-28 03:26:41 UTC |
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NP-MRD ID | NP0058064 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (E,E,Z)-8,12-Bis(acetyloxy)-10-[(acetyloxy)methyl]-2,6-dimethyl-2,6,10-dodecatrienal |
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Description | (2Z,4R,5E,9E)-4-(acetyloxy)-2-[2-(acetyloxy)ethylidene]-6,10-dimethyl-11-oxoundeca-5,9-dien-1-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (E,E,Z)-8,12-Bis(acetyloxy)-10-[(acetyloxy)methyl]-2,6-dimethyl-2,6,10-dodecatrienal is found in Arctotheca calendula. Based on a literature review very few articles have been published on (2Z,4R,5E,9E)-4-(acetyloxy)-2-[2-(acetyloxy)ethylidene]-6,10-dimethyl-11-oxoundeca-5,9-dien-1-yl acetate. |
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Structure | CC(=O)OC\C=C(/COC(C)=O)C[C@@H](OC(C)=O)\C=C(/C)CC\C=C(/C)C=O InChI=1S/C21H30O7/c1-15(7-6-8-16(2)13-22)11-21(28-19(5)25)12-20(14-27-18(4)24)9-10-26-17(3)23/h8-9,11,13,21H,6-7,10,12,14H2,1-5H3/b15-11+,16-8+,20-9-/t21-/m0/s1 |
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Synonyms | Value | Source |
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(2Z,4R,5E,9E)-4-(Acetyloxy)-2-[2-(acetyloxy)ethylidene]-6,10-dimethyl-11-oxoundeca-5,9-dien-1-yl acetic acid | Generator |
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Chemical Formula | C21H30O7 |
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Average Mass | 394.4640 Da |
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Monoisotopic Mass | 394.19915 Da |
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IUPAC Name | (2Z,4R,5E,9E)-4-(acetyloxy)-2-[2-(acetyloxy)ethylidene]-6,10-dimethyl-11-oxoundeca-5,9-dien-1-yl acetate |
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Traditional Name | (2Z,4R,5E,9E)-4-(acetyloxy)-2-[2-(acetyloxy)ethylidene]-6,10-dimethyl-11-oxoundeca-5,9-dien-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC\C=C(/COC(C)=O)C[C@@H](OC(C)=O)\C=C(/C)CC\C=C(/C)C=O |
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InChI Identifier | InChI=1S/C21H30O7/c1-15(7-6-8-16(2)13-22)11-21(28-19(5)25)12-20(14-27-18(4)24)9-10-26-17(3)23/h8-9,11,13,21H,6-7,10,12,14H2,1-5H3/b15-11+,16-8+,20-9-/t21-/m0/s1 |
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InChI Key | FWUMLHDMPGDCOH-OZLISMEPSA-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 | |
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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 | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Fatty alcohol ester
- Tricarboxylic acid or derivatives
- Medium-chain aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Aldehyde
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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