Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 20:13:09 UTC |
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Updated at | 2022-04-28 20:13:09 UTC |
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NP-MRD ID | NP0074912 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,14-Dihydroxy-11,12-dimethyl-8-oxo-octadec-11-enylcyclohexane |
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Description | (2R,11E,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 2,14-Dihydroxy-11,12-dimethyl-8-oxo-octadec-11-enylcyclohexane is found in Butea monosperma . Based on a literature review very few articles have been published on (2R,11E,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one. |
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Structure | C\C(CCC(=O)CCCCC[C@@H](O)CC1CCCCC1)=C(\C)C[C@@H](O)C(C)(C)C InChI=1S/C26H48O3/c1-20(21(2)18-25(29)26(3,4)5)16-17-23(27)14-10-7-11-15-24(28)19-22-12-8-6-9-13-22/h22,24-25,28-29H,6-19H2,1-5H3/b21-20+/t24-,25-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H48O3 |
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Average Mass | 408.6670 Da |
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Monoisotopic Mass | 408.36035 Da |
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IUPAC Name | (2R,11E,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one |
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Traditional Name | (2R,11E,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one |
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CAS Registry Number | Not Available |
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SMILES | C\C(CCC(=O)CCCCC[C@@H](O)CC1CCCCC1)=C(\C)C[C@@H](O)C(C)(C)C |
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InChI Identifier | InChI=1S/C26H48O3/c1-20(21(2)18-25(29)26(3,4)5)16-17-23(27)14-10-7-11-15-24(28)19-22-12-8-6-9-13-22/h22,24-25,28-29H,6-19H2,1-5H3/b21-20+/t24-,25-/m1/s1 |
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InChI Key | DQEHNEXJPVNFBV-SSGBFYFBSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 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 alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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