Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:14:43 UTC |
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Updated at | 2022-09-04 17:14:43 UTC |
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NP-MRD ID | NP0198741 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoylanthracen-2-yl)acetate |
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Description | Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoyl-9,10-dihydroanthracen-2-yl)acetate belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoylanthracen-2-yl)acetate is found in Streptomyces galilaeus. Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoyl-9,10-dihydroanthracen-2-yl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(=O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O InChI=1S/C20H16O7/c1-3-12(21)15-9(8-14(23)27-2)7-11-17(19(15)25)20(26)16-10(18(11)24)5-4-6-13(16)22/h4-7,22,25H,3,8H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoyl-9,10-dihydroanthracen-2-yl)acetic acid | Generator |
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Chemical Formula | C20H16O7 |
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Average Mass | 368.3410 Da |
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Monoisotopic Mass | 368.08960 Da |
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IUPAC Name | methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoyl-9,10-dihydroanthracen-2-yl)acetate |
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Traditional Name | methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoylanthracen-2-yl)acetate |
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CAS Registry Number | Not Available |
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SMILES | CCC(=O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O |
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InChI Identifier | InChI=1S/C20H16O7/c1-3-12(21)15-9(8-14(23)27-2)7-11-17(19(15)25)20(26)16-10(18(11)24)5-4-6-13(16)22/h4-7,22,25H,3,8H2,1-2H3 |
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InChI Key | FDRPBNYWGHRDMK-UHFFFAOYSA-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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