Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 23:31:32 UTC |
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Updated at | 2022-09-04 23:31:32 UTC |
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NP-MRD ID | NP0203941 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-methoxy-4-methyl-6-[(4e,6e)-6-methylocta-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid |
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Description | 2-{6-Methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. Based on a literature review very few articles have been published on 2-{6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid. |
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Structure | COC1(CCC\C=C\C(\C)=C\C)CC(C)C(CC(O)=O)OO1 InChI=1S/C17H28O5/c1-5-13(2)9-7-6-8-10-17(20-4)12-14(3)15(21-22-17)11-16(18)19/h5,7,9,14-15H,6,8,10-12H2,1-4H3,(H,18,19)/b9-7+,13-5+ |
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Synonyms | Value | Source |
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2-{6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetate | Generator |
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Chemical Formula | C17H28O5 |
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Average Mass | 312.4060 Da |
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Monoisotopic Mass | 312.19367 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1(CCC\C=C\C(\C)=C\C)CC(C)C(CC(O)=O)OO1 |
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InChI Identifier | InChI=1S/C17H28O5/c1-5-13(2)9-7-6-8-10-17(20-4)12-14(3)15(21-22-17)11-16(18)19/h5,7,9,14-15H,6,8,10-12H2,1-4H3,(H,18,19)/b9-7+,13-5+ |
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InChI Key | RVGXWFORWDIYTP-UERWBXDNSA-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 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dioxanes |
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Sub Class | 1,2-dioxanes |
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Direct Parent | 1,2-dioxanes |
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Alternative Parents | |
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Substituents | - Ortho-dioxane
- Dialkyl peroxide
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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