Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 22:50:24 UTC |
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Updated at | 2022-09-04 22:50:24 UTC |
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NP-MRD ID | NP0203392 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-2-[(3e)-4-methyl-6-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]but-2-enedial |
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Description | (E)-2-[(E)-4-Methyl-6-[[(1S)-2,6,6-trimethyl-2-cyclohexene]-1alpha-yl]-3-hexenyl]-2-butene-1,4-dial belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. (2e)-2-[(3e)-4-methyl-6-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]but-2-enedial is found in Caulerpa brownii and Caulerpa trifaria. Based on a literature review very few articles have been published on (E)-2-[(E)-4-Methyl-6-[[(1S)-2,6,6-trimethyl-2-cyclohexene]-1alpha-yl]-3-hexenyl]-2-butene-1,4-dial. |
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Structure | C\C(CC[C@@H]1C(C)=CCCC1(C)C)=C/CC\C(C=O)=C/C=O InChI=1S/C20H30O2/c1-16(7-5-9-18(15-22)12-14-21)10-11-19-17(2)8-6-13-20(19,3)4/h7-8,12,14-15,19H,5-6,9-11,13H2,1-4H3/b16-7+,18-12+/t19-/m1/s1 |
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Synonyms | Value | Source |
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(e)-2-[(e)-4-Methyl-6-[[(1S)-2,6,6-trimethyl-2-cyclohexene]-1a-yl]-3-hexenyl]-2-butene-1,4-dial | Generator | (e)-2-[(e)-4-Methyl-6-[[(1S)-2,6,6-trimethyl-2-cyclohexene]-1α-yl]-3-hexenyl]-2-butene-1,4-dial | Generator |
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Chemical Formula | C20H30O2 |
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Average Mass | 302.4580 Da |
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Monoisotopic Mass | 302.22458 Da |
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IUPAC Name | (2E)-2-[(3E)-4-methyl-6-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]but-2-enedial |
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Traditional Name | (2E)-2-[(3E)-4-methyl-6-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]but-2-enedial |
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CAS Registry Number | Not Available |
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SMILES | C\C(CC[C@@H]1C(C)=CCCC1(C)C)=C/CC\C(C=O)=C/C=O |
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InChI Identifier | InChI=1S/C20H30O2/c1-16(7-5-9-18(15-22)12-14-21)10-11-19-17(2)8-6-13-20(19,3)4/h7-8,12,14-15,19H,5-6,9-11,13H2,1-4H3/b16-7+,18-12+/t19-/m1/s1 |
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InChI Key | RWNRWEHDBKWVOP-XJKZGEHFSA-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 retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. |
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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 | Retinoids |
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Direct Parent | Retinoids |
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Alternative Parents | |
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Substituents | - Retinoid skeleton
- Diterpenoid
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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