Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:57:55 UTC |
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Updated at | 2022-09-09 21:57:55 UTC |
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NP-MRD ID | NP0291028 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 8-[(1s,5r)-4-oxo-5-[(2e)-4-oxopent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate |
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Description | Methyl 8-[(1S,5R)-4-oxo-5-[(2E)-4-oxopent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. methyl 8-[(1s,5r)-4-oxo-5-[(2e)-4-oxopent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate is found in Artemisia anomala. Based on a literature review very few articles have been published on methyl 8-[(1S,5R)-4-oxo-5-[(2E)-4-oxopent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate. |
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Structure | COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1C\C=C\C(C)=O InChI=1S/C19H28O4/c1-15(20)9-8-11-17-16(13-14-18(17)21)10-6-4-3-5-7-12-19(22)23-2/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3/b9-8+/t16-,17+/m0/s1 |
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Synonyms | Value | Source |
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Methyl 8-[(1S,5R)-4-oxo-5-[(2E)-4-oxopent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid | Generator |
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Chemical Formula | C19H28O4 |
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Average Mass | 320.4290 Da |
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Monoisotopic Mass | 320.19876 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 | COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1C\C=C\C(C)=O |
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InChI Identifier | InChI=1S/C19H28O4/c1-15(20)9-8-11-17-16(13-14-18(17)21)10-6-4-3-5-7-12-19(22)23-2/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3/b9-8+/t16-,17+/m0/s1 |
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InChI Key | UXBIOVLYAGKGAB-IBHATUTGSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- Fatty acid ester
- Fatty acid methyl ester
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Methyl ester
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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