| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 01:26:52 UTC |
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| Updated at | 2022-04-28 01:26:52 UTC |
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| NP-MRD ID | NP0055380 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone |
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| Description | 3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone 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. Thus, 3'-geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone is considered to be a flavonoid. 3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone is found in Helichrysum monticola. Based on a literature review very few articles have been published on 3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone. |
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| Structure | COC1=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1 InChI=1S/C26H32O6/c1-16(2)6-5-7-17(3)8-11-19-22(29)15-24(32-4)25(26(19)31)21(28)13-10-18-9-12-20(27)23(30)14-18/h6,8-9,12,14-15,27,29-31H,5,7,10-11,13H2,1-4H3/b17-8+ |
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| Synonyms | Not Available |
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| Chemical Formula | C26H32O6 |
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| Average Mass | 440.5360 Da |
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| Monoisotopic Mass | 440.21989 Da |
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| IUPAC Name | 3-(3,4-dihydroxyphenyl)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-methoxyphenyl}propan-1-one |
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| Traditional Name | 3-(3,4-dihydroxyphenyl)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-methoxyphenyl}propan-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1 |
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| InChI Identifier | InChI=1S/C26H32O6/c1-16(2)6-5-7-17(3)8-11-19-22(29)15-24(32-4)25(26(19)31)21(28)13-10-18-9-12-20(27)23(30)14-18/h6,8-9,12,14-15,27,29-31H,5,7,10-11,13H2,1-4H3/b17-8+ |
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| InChI Key | OPTNSSIVXUBMMA-CAOOACKPSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Methoxyphenol
- Monocyclic monoterpenoid
- Monoterpenoid
- Aromatic monoterpenoid
- Phenylketone
- Methoxybenzene
- Catechol
- Benzoyl
- Phenol ether
- Resorcinol
- Anisole
- Phenoxy compound
- Aryl ketone
- Aryl alkyl ketone
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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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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