Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 13:29:27 UTC |
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Updated at | 2022-09-09 13:29:27 UTC |
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NP-MRD ID | NP0285349 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (s)-(3-bromo-5-hydroxy-4-methoxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid |
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Description | (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. (s)-(3-bromo-5-hydroxy-4-methoxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid is found in Rhodomela confervoides. Based on a literature review very few articles have been published on (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid. |
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Structure | COC1=C(O)C=C(C=C1Br)[C@H](C(O)=O)C1=CC(O)=C(O)C(Br)=C1Br InChI=1S/C15H11Br3O6/c1-24-14-7(16)2-5(3-9(14)20)10(15(22)23)6-4-8(19)13(21)12(18)11(6)17/h2-4,10,19-21H,1H3,(H,22,23)/t10-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-(3-Bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetate | Generator |
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Chemical Formula | C15H11Br3O6 |
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Average Mass | 526.9590 Da |
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Monoisotopic Mass | 523.81058 Da |
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IUPAC Name | (2S)-2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid |
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Traditional Name | (S)-(3-bromo-5-hydroxy-4-methoxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(C=C1Br)[C@H](C(O)=O)C1=CC(O)=C(O)C(Br)=C1Br |
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InChI Identifier | InChI=1S/C15H11Br3O6/c1-24-14-7(16)2-5(3-9(14)20)10(15(22)23)6-4-8(19)13(21)12(18)11(6)17/h2-4,10,19-21H,1H3,(H,22,23)/t10-/m0/s1 |
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InChI Key | JOTRTLAVSWDUMF-JTQLQIEISA-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 diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Methoxyphenol
- Anisole
- Catechol
- Phenoxy compound
- 4-halophenol
- 3-halophenol
- 2-halophenol
- 3-bromophenol
- 2-bromophenol
- 4-bromophenol
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Halobenzene
- Bromobenzene
- 1-hydroxy-4-unsubstituted benzenoid
- Aryl bromide
- Aryl halide
- Ether
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen 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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