Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 10:56:05 UTC |
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Updated at | 2022-09-02 10:56:05 UTC |
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NP-MRD ID | NP0154162 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s,6s)-6-[(2s,5r)-5-[(7z,9e)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid |
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Description | SCHEMBL5754565 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. [(3s,6s)-6-[(2s,5r)-5-[(7z,9e)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid is found in Stolonica socialis. It was first documented in 2022 (PMID: 36055769). Based on a literature review a significant number of articles have been published on SCHEMBL5754565 (PMID: 36055768) (PMID: 36055767) (PMID: 36055766) (PMID: 36055765). |
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Structure | OC(=O)C[C@@H]1CC[C@H](OO1)[C@@H]1CC[C@@H](CCCCCC\C=C/C=C/CCC=C)O1 InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-22(27-20)23-18-16-21(28-29-23)19-24(25)26/h2,5-8,20-23H,1,3-4,9-19H2,(H,25,26)/b6-5+,8-7-/t20-,21+,22+,23+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H38O5 |
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Average Mass | 406.5630 Da |
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Monoisotopic Mass | 406.27192 Da |
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IUPAC Name | 2-[(3S,6S)-6-[(2S,5R)-5-[(7Z,9E)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid |
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Traditional Name | [(3S,6S)-6-[(2S,5R)-5-[(7Z,9E)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C[C@@H]1CC[C@H](OO1)[C@@H]1CC[C@@H](CCCCCC\C=C/C=C/CCC=C)O1 |
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InChI Identifier | InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-22(27-20)23-18-16-21(28-29-23)19-24(25)26/h2,5-8,20-23H,1,3-4,9-19H2,(H,25,26)/b6-5+,8-7-/t20-,21+,22+,23+/m1/s1 |
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InChI Key | AAJUINQOJSADQB-IVRWNFHPSA-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 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
- Oxolane
- Dialkyl peroxide
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- 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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