| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 00:48:47 UTC |
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| Updated at | 2022-09-02 00:48:47 UTC |
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| NP-MRD ID | NP0145583 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,6,10-trihydroxy-2-[(2s,4r,5s,6s)-5-hydroxy-4-{[(2r,5r,6r)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione |
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| Description | 1,6,10-Trihydroxy-2-[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on 1,6,10-trihydroxy-2-[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione. |
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| Structure | C[C@H]1O[C@@H](CC[C@H]1O)O[C@@H]1C[C@H](O[C@@H](C)[C@@H]1O)C1=CC=C2C(=O)C3=C(O)C4=CC(C)=CC(O)=C4C=C3C(=O)C2=C1O InChI=1S/C31H32O10/c1-12-8-18-17(21(33)9-12)10-19-26(30(18)37)29(36)16-5-4-15(28(35)25(16)31(19)38)22-11-23(27(34)14(3)39-22)41-24-7-6-20(32)13(2)40-24/h4-5,8-10,13-14,20,22-24,27,32-35,37H,6-7,11H2,1-3H3/t13-,14+,20-,22+,23-,24-,27+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C31H32O10 |
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| Average Mass | 564.5870 Da |
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| Monoisotopic Mass | 564.19955 Da |
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| IUPAC Name | 1,6,10-trihydroxy-2-[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione |
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| Traditional Name | 1,6,10-trihydroxy-2-[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1O[C@@H](CC[C@H]1O)O[C@@H]1C[C@H](O[C@@H](C)[C@@H]1O)C1=CC=C2C(=O)C3=C(O)C4=CC(C)=CC(O)=C4C=C3C(=O)C2=C1O |
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| InChI Identifier | InChI=1S/C31H32O10/c1-12-8-18-17(21(33)9-12)10-19-26(30(18)37)29(36)16-5-4-15(28(35)25(16)31(19)38)22-11-23(27(34)14(3)39-22)41-24-7-6-20(32)13(2)40-24/h4-5,8-10,13-14,20,22-24,27,32-35,37H,6-7,11H2,1-3H3/t13-,14+,20-,22+,23-,24-,27+/m1/s1 |
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| InChI Key | QNOJERQXICDFKV-ONMDQCGASA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthacenes |
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| Sub Class | Tetracenequinones |
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| Direct Parent | Tetracenequinones |
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| Alternative Parents | |
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| Substituents | - Tetracenequinone
- 1,4-anthraquinone
- 9,10-anthraquinone
- 1-naphthol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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