Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 09:39:57 UTC |
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Updated at | 2022-09-02 09:39:57 UTC |
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NP-MRD ID | NP0153065 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(2e)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-[(2e)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate |
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Description | 2-[(2E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 2-[(2e)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-[(2e)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate is found in Aspergillus unguis. Based on a literature review very few articles have been published on 2-[(2E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate. |
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Structure | C\C=C(/C)C1=CC(O)=C(C)C=C1OC(=O)C1=C(O)C(C)=C(O)C(Cl)=C1\C(C)=C\C InChI=1S/C23H25ClO5/c1-7-11(3)15-10-16(25)13(5)9-17(15)29-23(28)19-18(12(4)8-2)20(24)22(27)14(6)21(19)26/h7-10,25-27H,1-6H3/b11-7+,12-8+ |
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Synonyms | Value | Source |
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2-[(2E)-But-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoic acid | Generator |
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Chemical Formula | C23H25ClO5 |
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Average Mass | 416.9000 Da |
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Monoisotopic Mass | 416.13905 Da |
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IUPAC Name | 2-[(2E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-[(2E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate |
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Traditional Name | 2-[(2E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl 2-[(2E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C1=CC(O)=C(C)C=C1OC(=O)C1=C(O)C(C)=C(O)C(Cl)=C1\C(C)=C\C |
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InChI Identifier | InChI=1S/C23H25ClO5/c1-7-11(3)15-10-16(25)13(5)9-17(15)29-23(28)19-18(12(4)8-2)20(24)22(27)14(6)21(19)26/h7-10,25-27H,1-6H3/b11-7+,12-8+ |
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InChI Key | DXWSHJGSYUURRC-MKICQXMISA-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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depside backbone
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Benzoate ester
- Phenol ester
- Salicylic acid or derivatives
- Halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Benzoic acid or derivatives
- Phenylpropene
- Phenoxy compound
- Benzoyl
- 4-halophenol
- 2-halophenol
- 2-chlorophenol
- O-cresol
- 4-chlorophenol
- Resorcinol
- Styrene
- Toluene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Chlorobenzene
- Halobenzene
- Benzenoid
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Vinylogous acid
- Carboxylic acid ester
- Carboxylic acid derivative
- Organohalogen compound
- Hydrocarbon derivative
- Organochloride
- Organic oxygen compound
- 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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