Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:09:02 UTC |
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Updated at | 2022-09-04 00:09:02 UTC |
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NP-MRD ID | NP0184898 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3-hydroxy-3-methylbut-1-en-1-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,4-diol |
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Description | 2-(3-Hydroxy-3-methylbut-1-en-1-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,4-diol belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain. 2-(3-hydroxy-3-methylbut-1-en-1-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,4-diol is found in Sporochnus comosus. Based on a literature review very few articles have been published on 2-(3-hydroxy-3-methylbut-1-en-1-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,4-diol. |
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Structure | CC(C)=CCC1=CC(O)=CC(C=CC(C)(C)O)=C1O InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H22O3 |
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Average Mass | 262.3490 Da |
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Monoisotopic Mass | 262.15689 Da |
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IUPAC Name | 2-(3-hydroxy-3-methylbut-1-en-1-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,4-diol |
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Traditional Name | 2-(3-hydroxy-3-methylbut-1-en-1-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,4-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=CC(O)=CC(C=CC(C)(C)O)=C1O |
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InChI Identifier | InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3 |
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InChI Key | NJQQRKVXFYIZIH-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-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 | Prenylated hydroquinones |
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Alternative Parents | |
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Substituents | - Prenylbenzoquinol
- Cinnamyl alcohol
- Styrene
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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