Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:57:54 UTC |
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Updated at | 2022-09-10 03:57:54 UTC |
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NP-MRD ID | NP0295123 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (9r,10e)-11-[(2s,3s)-3-[(2z)-5-bromopent-2-en-4-yn-1-yl]oxiran-2-yl]-9-hydroxyundec-10-enoic acid |
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Description | 18-Bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene-17-ynoic acid methyl ester belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (9r,10e)-11-[(2s,3s)-3-[(2z)-5-bromopent-2-en-4-yn-1-yl]oxiran-2-yl]-9-hydroxyundec-10-enoic acid is found in Leptogium saturninum. Based on a literature review very few articles have been published on 18-bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene-17-ynoic acid methyl ester. |
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Structure | O[C@H](CCCCCCCC(O)=O)\C=C\[C@@H]1O[C@H]1C\C=C/C#CBr InChI=1S/C18H25BrO4/c19-14-8-4-6-10-16-17(23-16)13-12-15(20)9-5-2-1-3-7-11-18(21)22/h4,6,12-13,15-17,20H,1-3,5,7,9-11H2,(H,21,22)/b6-4-,13-12+/t15-,16+,17+/m1/s1 |
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Synonyms | Value | Source |
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18-Bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene-17-ynoate methyl ester | Generator |
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Chemical Formula | C18H25BrO4 |
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Average Mass | 385.2980 Da |
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Monoisotopic Mass | 384.09362 Da |
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IUPAC Name | (9R,10E)-11-[(2S,3S)-3-[(2Z)-5-bromopent-2-en-4-yn-1-yl]oxiran-2-yl]-9-hydroxyundec-10-enoic acid |
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Traditional Name | (9R,10E)-11-[(2S,3S)-3-[(2Z)-5-bromopent-2-en-4-yn-1-yl]oxiran-2-yl]-9-hydroxyundec-10-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@H](CCCCCCCC(O)=O)\C=C\[C@@H]1O[C@H]1C\C=C/C#CBr |
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InChI Identifier | InChI=1S/C18H25BrO4/c19-14-8-4-6-10-16-17(23-16)13-12-15(20)9-5-2-1-3-7-11-18(21)22/h4,6,12-13,15-17,20H,1-3,5,7,9-11H2,(H,21,22)/b6-4-,13-12+/t15-,16+,17+/m1/s1 |
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InChI Key | WYIAGFGZYFISHV-JEISWCHQSA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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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 | Fatty acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Epoxy fatty acid
- Halogenated fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Haloacetylene or derivatives
- Oxacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Alcohol
- 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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