Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:07:28 UTC |
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Updated at | 2022-09-07 21:07:28 UTC |
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NP-MRD ID | NP0256333 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,11ar,14r,14ar)-5,12-dioxo-3-pentyl-3h,6h,7h,8h,11h,11ah,13h,14h,14ah-cyclopenta[e]oxacyclotridecan-14-yl acetate |
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Description | (3S,11aR,14R,14aR)-5,12-dioxo-3-pentyl-3H,5H,6H,7H,8H,11H,11aH,12H,13H,14H,14aH-cyclopenta[e]oxacyclotridecan-14-yl acetate 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. (3s,11ar,14r,14ar)-5,12-dioxo-3-pentyl-3h,6h,7h,8h,11h,11ah,13h,14h,14ah-cyclopenta[e]oxacyclotridecan-14-yl acetate is found in Tethys fimbria. Based on a literature review very few articles have been published on (3S,11aR,14R,14aR)-5,12-dioxo-3-pentyl-3H,5H,6H,7H,8H,11H,11aH,12H,13H,14H,14aH-cyclopenta[e]oxacyclotridecan-14-yl acetate. |
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Structure | CCCCC[C@@H]1OC(=O)CCC\C=C/C[C@@H]2[C@@H](\C=C\1)[C@@H](CC2=O)OC(C)=O InChI=1S/C22H32O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h5,8,13-14,17-19,21H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t17-,18+,19+,21+/m0/s1 |
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Synonyms | Value | Source |
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(3S,11AR,14R,14ar)-5,12-dioxo-3-pentyl-3H,5H,6H,7H,8H,11H,11ah,12H,13H,14H,14ah-cyclopenta[e]oxacyclotridecan-14-yl acetic acid | Generator |
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Chemical Formula | C22H32O5 |
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Average Mass | 376.4930 Da |
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Monoisotopic Mass | 376.22497 Da |
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IUPAC Name | (3S,11aR,14R,14aR)-5,12-dioxo-3-pentyl-3H,5H,6H,7H,8H,11H,11aH,12H,13H,14H,14aH-cyclopenta[e]oxacyclotridecan-14-yl acetate |
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Traditional Name | (3S,11aR,14R,14aR)-5,12-dioxo-3-pentyl-3H,6H,7H,8H,11H,11aH,13H,14H,14aH-cyclopenta[e]oxacyclotridecan-14-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC[C@@H]1OC(=O)CCC\C=C/C[C@@H]2[C@@H](\C=C\1)[C@@H](CC2=O)OC(C)=O |
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InChI Identifier | InChI=1S/C22H32O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h5,8,13-14,17-19,21H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t17-,18+,19+,21+/m0/s1 |
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InChI Key | TYOJAIKYXCRSCC-JTPNTKCXSA-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
- Dicarboxylic acid or derivatives
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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