Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 09:18:13 UTC |
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Updated at | 2022-09-04 09:18:13 UTC |
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NP-MRD ID | NP0192158 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-5-[(5s)-5-(2,5-dihydroxyphenyl)-2-oxo-5h-furan-3-yl]-2-methylpent-2-enal |
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Description | (-)-Chizhine E belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. It was first documented in 2022 (PMID: 36068069). Based on a literature review a significant number of articles have been published on (-)-chizhine E (PMID: 36068064) (PMID: 36067973) (PMID: 36068059) (PMID: 36068005) (PMID: 36068057) (PMID: 36068032). |
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Structure | C\C(C=O)=C/CCC1=C[C@H](OC1=O)C1=CC(O)=CC=C1O InChI=1S/C16H16O5/c1-10(9-17)3-2-4-11-7-15(21-16(11)20)13-8-12(18)5-6-14(13)19/h3,5-9,15,18-19H,2,4H2,1H3/b10-3+/t15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H16O5 |
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Average Mass | 288.2990 Da |
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Monoisotopic Mass | 288.09977 Da |
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IUPAC Name | (2E)-5-[(5S)-5-(2,5-dihydroxyphenyl)-2-oxo-2,5-dihydrofuran-3-yl]-2-methylpent-2-enal |
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Traditional Name | (2E)-5-[(5S)-5-(2,5-dihydroxyphenyl)-2-oxo-5H-furan-3-yl]-2-methylpent-2-enal |
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CAS Registry Number | Not Available |
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SMILES | C\C(C=O)=C/CCC1=C[C@H](OC1=O)C1=CC(O)=CC=C1O |
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InChI Identifier | InChI=1S/C16H16O5/c1-10(9-17)3-2-4-11-7-15(21-16(11)20)13-8-12(18)5-6-14(13)19/h3,5-9,15,18-19H,2,4H2,1H3/b10-3+/t15-/m0/s1 |
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InChI Key | RMRKJRDHXPFMFC-GMLHSMKSSA-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 hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Hydroquinones |
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Alternative Parents | |
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Substituents | - Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- 2-furanone
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enal
- Dihydrofuran
- Alpha,beta-unsaturated aldehyde
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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