Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:17:14 UTC |
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Updated at | 2022-09-07 06:17:15 UTC |
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NP-MRD ID | NP0245266 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-[3,6-dimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid |
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Description | 7-[3,6-Dimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid 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. Based on a literature review very few articles have been published on 7-[3,6-dimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid. |
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Structure | CCC(C)C=C(C)C1C(C=CC=CC=CC(O)=O)C2CC=C(C)CC2C=C1C InChI=1S/C26H36O2/c1-6-18(2)15-20(4)26-21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,26H,6,14,16H2,1-5H3,(H,27,28) |
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Synonyms | Value | Source |
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7-[3,6-Dimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate | Generator |
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Chemical Formula | C26H36O2 |
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Average Mass | 380.5720 Da |
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Monoisotopic Mass | 380.27153 Da |
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IUPAC Name | 7-[3,6-dimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid |
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Traditional Name | 7-[3,6-dimethyl-2-(4-methylhex-2-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C=C(C)C1C(C=CC=CC=CC(O)=O)C2CC=C(C)CC2C=C1C |
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InChI Identifier | InChI=1S/C26H36O2/c1-6-18(2)15-20(4)26-21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,26H,6,14,16H2,1-5H3,(H,27,28) |
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InChI Key | NPJNYFGRKDZAEC-UHFFFAOYSA-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 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
- Branched fatty acid
- Unsaturated fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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