Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 21:35:48 UTC |
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Updated at | 2022-09-09 21:35:48 UTC |
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NP-MRD ID | NP0290761 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,6e)-9-[(2s)-6-hydroxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]-6-methyl-2-(4-methylpent-3-en-1-yl)nona-2,6-dienoic acid |
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Description | (2E,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-6-methyl-2-(4-methylpent-3-en-1-yl)nona-2,6-dienoic acid belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. Based on a literature review very few articles have been published on (2E,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-6-methyl-2-(4-methylpent-3-en-1-yl)nona-2,6-dienoic acid. |
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Structure | CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@@]1(C)CCC2=CC(O)=CC(C)=C2O1)C(O)=O InChI=1S/C27H38O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13,17-18,28H,6-8,10,12,14-16H2,1-5H3,(H,29,30)/b20-11+,22-13+/t27-/m0/s1 |
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Synonyms | Value | Source |
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(2E,6E)-9-[(2S)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-6-methyl-2-(4-methylpent-3-en-1-yl)nona-2,6-dienoate | Generator |
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Chemical Formula | C27H38O4 |
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Average Mass | 426.5970 Da |
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Monoisotopic Mass | 426.27701 Da |
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IUPAC Name | (2E,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-6-methyl-2-(4-methylpent-3-en-1-yl)nona-2,6-dienoic acid |
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Traditional Name | (2E,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]-6-methyl-2-(4-methylpent-3-en-1-yl)nona-2,6-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@@]1(C)CCC2=CC(O)=CC(C)=C2O1)C(O)=O |
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InChI Identifier | InChI=1S/C27H38O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13,17-18,28H,6-8,10,12,14-16H2,1-5H3,(H,29,30)/b20-11+,22-13+/t27-/m0/s1 |
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InChI Key | CWYYWDRQIIFZHK-SCXLLTSKSA-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 tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Quinone and hydroquinone lipids |
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Direct Parent | Tocotrienols |
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Alternative Parents | |
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Substituents | - Tocotrienol
- Diterpenoid
- Chromane
- Benzopyran
- 1-benzopyran
- Medium-chain fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Unsaturated fatty acid
- Organoheterocyclic compound
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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