| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 13:45:18 UTC |
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| Updated at | 2022-09-08 13:45:18 UTC |
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| NP-MRD ID | NP0268584 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,3z,6r,7r)-6,7-dimethyl-10-methylidene-6-{2-[(1s,4s,5r)-3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl]ethyl}cyclodeca-1,3-diene-1-carboxylic acid |
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| Description | (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-{2-[(1S,4S,5R)-3-oxo-2,6-dioxabicyclo[3.1.0]Hexan-4-yl]ethyl}cyclodeca-1,3-diene-1-carboxylic acid belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-{2-[(1S,4S,5R)-3-oxo-2,6-dioxabicyclo[3.1.0]Hexan-4-yl]ethyl}cyclodeca-1,3-diene-1-carboxylic acid. |
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| Structure | C[C@@H]1CCC(=C)\C(=C/C=C\C[C@@]1(C)CC[C@H]1[C@H]2O[C@H]2OC1=O)C(O)=O InChI=1S/C20H26O5/c1-12-7-8-13(2)20(3,10-5-4-6-14(12)17(21)22)11-9-15-16-19(24-16)25-18(15)23/h4-6,13,15-16,19H,1,7-11H2,2-3H3,(H,21,22)/b5-4-,14-6+/t13-,15+,16-,19+,20+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1E,3Z,6R,7R)-6,7-Dimethyl-10-methylidene-6-{2-[(1S,4S,5R)-3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl]ethyl}cyclodeca-1,3-diene-1-carboxylate | Generator |
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| Chemical Formula | C20H26O5 |
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| Average Mass | 346.4230 Da |
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| Monoisotopic Mass | 346.17802 Da |
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| IUPAC Name | (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-{2-[(1S,4S,5R)-3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl]ethyl}cyclodeca-1,3-diene-1-carboxylic acid |
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| Traditional Name | (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-{2-[(1S,4S,5R)-3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl]ethyl}cyclodeca-1,3-diene-1-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CCC(=C)\C(=C/C=C\C[C@@]1(C)CC[C@H]1[C@H]2O[C@H]2OC1=O)C(O)=O |
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| InChI Identifier | InChI=1S/C20H26O5/c1-12-7-8-13(2)20(3,10-5-4-6-14(12)17(21)22)11-9-15-16-19(24-16)25-18(15)23/h4-6,13,15-16,19H,1,7-11H2,2-3H3,(H,21,22)/b5-4-,14-6+/t13-,15+,16-,19+,20+/m1/s1 |
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| InChI Key | XZBNCYSAGYQCEW-MYQFHLHNSA-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 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. |
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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 | 1,3-dioxanes |
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| Direct Parent | 1,3-dioxanes |
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| Alternative Parents | |
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| Substituents | - Meta-dioxane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Oxirane
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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