Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:07:28 UTC |
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Updated at | 2022-09-09 22:07:28 UTC |
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NP-MRD ID | NP0291142 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4z)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1r,2r)-2-[(2z)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
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Description | (4Z)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[(2Z)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one 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. Based on a literature review very few articles have been published on (4Z)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[(2Z)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one. |
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Structure | C\C(CC(=O)C[C@@]1(C)CCC[C@@]1(C)C(=O)\C=C/C(C)(C)O)=C\CC1=CC(O)=CC(C)=C1O InChI=1S/C27H38O5/c1-18(8-9-20-16-21(28)15-19(2)24(20)31)14-22(29)17-26(5)11-7-12-27(26,6)23(30)10-13-25(3,4)32/h8,10,13,15-16,28,31-32H,7,9,11-12,14,17H2,1-6H3/b13-10-,18-8-/t26-,27+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H38O5 |
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Average Mass | 442.5960 Da |
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Monoisotopic Mass | 442.27192 Da |
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IUPAC Name | (4Z)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[(2Z)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
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Traditional Name | (4Z)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[(2Z)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | C\C(CC(=O)C[C@@]1(C)CCC[C@@]1(C)C(=O)\C=C/C(C)(C)O)=C\CC1=CC(O)=CC(C)=C1O |
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InChI Identifier | InChI=1S/C27H38O5/c1-18(8-9-20-16-21(28)15-19(2)24(20)31)14-22(29)17-26(5)11-7-12-27(26,6)23(30)10-13-25(3,4)32/h8,10,13,15-16,28,31-32H,7,9,11-12,14,17H2,1-6H3/b13-10-,18-8-/t26-,27+/m1/s1 |
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InChI Key | FQAVDMGXIIRPLM-HMPGRCAISA-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 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
- Hydroquinone
- M-cresol
- O-cresol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Monocyclic benzene moiety
- Benzenoid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Tertiary alcohol
- Ketone
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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