| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 02:58:38 UTC |
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| Updated at | 2022-09-07 02:58:38 UTC |
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| NP-MRD ID | NP0242623 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3r)-2,3-dihydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one |
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| Description | (2S,3R)-2,3-dihydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. (2s,3r)-2,3-dihydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is found in Thymus cilicicus. Based on a literature review very few articles have been published on (2S,3R)-2,3-dihydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one. |
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| Structure | O[C@@H]([C@H](O)C1=CC=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1O InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)13(20)15(22)14(21)12-10(18)5-9(17)6-11(12)19/h1-6,13,15-20,22H/t13-,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H14O7 |
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| Average Mass | 306.2700 Da |
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| Monoisotopic Mass | 306.07395 Da |
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| IUPAC Name | (2S,3R)-2,3-dihydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one |
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| Traditional Name | (2S,3R)-2,3-dihydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]([C@H](O)C1=CC=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1O |
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| InChI Identifier | InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)13(20)15(22)14(21)12-10(18)5-9(17)6-11(12)19/h1-6,13,15-20,22H/t13-,15+/m1/s1 |
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| InChI Key | GELJVDAWQMZPLI-HIFRSBDPSA-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 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Linear 1,3-diarylpropanoids |
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| Sub Class | Chalcones and dihydrochalcones |
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| Direct Parent | 2'-Hydroxy-dihydrochalcones |
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| Alternative Parents | |
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| Substituents | - 2'-hydroxy-dihydrochalcone
- Cinnamylphenol
- Alkyl-phenylketone
- Butyrophenone
- Acylphloroglucinol derivative
- Phloroglucinol derivative
- Phenylketone
- Benzenetriol
- Benzoyl
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Acyloin
- Monosaccharide
- Beta-hydroxy ketone
- Benzenoid
- Alpha-hydroxy ketone
- Vinylogous acid
- Secondary alcohol
- 1,2-diol
- Ketone
- Polyol
- Aromatic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organooxygen compound
- 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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