Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 16:27:35 UTC |
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Updated at | 2022-09-10 16:27:36 UTC |
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NP-MRD ID | NP0302702 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3z)-3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methyl (9z,12z)-octadeca-9,12-dienoate |
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Description | [(3Z)-3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methyl (9Z)-octadeca-9,12-dienoate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on [(3Z)-3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methyl (9Z)-octadeca-9,12-dienoate. |
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Structure | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=CC=C2OC\C(=C/Cl)C=CC2=C1 InChI=1S/C30H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(32)34-24-26-19-21-29-28(22-26)20-18-27(23-31)25-33-29/h6-7,9-10,18-23H,2-5,8,11-17,24-25H2,1H3/b7-6-,10-9-,27-23- |
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Synonyms | Value | Source |
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[(3Z)-3-(Chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methyl (9Z)-octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C30H41ClO3 |
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Average Mass | 485.1100 Da |
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Monoisotopic Mass | 484.27442 Da |
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IUPAC Name | [(3Z)-3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate |
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Traditional Name | [(3Z)-3-(chloromethylidene)-2H-1-benzoxepin-7-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=CC=C2OC\C(=C/Cl)C=CC2=C1 |
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InChI Identifier | InChI=1S/C30H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(32)34-24-26-19-21-29-28(22-26)20-18-27(23-31)25-33-29/h6-7,9-10,18-23H,2-5,8,11-17,24-25H2,1H3/b7-6-,10-9-,27-23- |
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InChI Key | PCDRGZFHHNYOHS-NUVLCURZSA-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 lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Benzoxepine
- Alkyl aryl ether
- Fatty acid ester
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Oxacycle
- Chloroalkene
- Monocarboxylic acid or derivatives
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Organoheterocyclic compound
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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