Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 05:34:42 UTC |
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Updated at | 2022-09-12 05:34:42 UTC |
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NP-MRD ID | NP0325090 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,8,11-trihydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-9,10-dihydro-7h-tetracene-5,12-dione |
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Description | 1,8,11-Trihydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. 1,8,11-Trihydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C(C)OC(OC2C(OC)C(C)(O)CC3=CC4=C(C(O)=C23)C(=O)C2=C(O)C=C(OC)C=C2C4=O)C(OC)C1O InChI=1S/C29H34O12/c1-11-24(37-4)23(34)26(38-5)28(40-11)41-25-17-12(10-29(2,35)27(25)39-6)7-14-19(21(17)32)22(33)18-15(20(14)31)8-13(36-3)9-16(18)30/h7-9,11,23-28,30,32,34-35H,10H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H34O12 |
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Average Mass | 574.5790 Da |
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Monoisotopic Mass | 574.20503 Da |
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IUPAC Name | 1,8,11-trihydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
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Traditional Name | 1,8,11-trihydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1C(C)OC(OC2C(OC)C(C)(O)CC3=CC4=C(C(O)=C23)C(=O)C2=C(O)C=C(OC)C=C2C4=O)C(OC)C1O |
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InChI Identifier | InChI=1S/C29H34O12/c1-11-24(37-4)23(34)26(38-5)28(40-11)41-25-17-12(10-29(2,35)27(25)39-6)7-14-19(21(17)32)22(33)18-15(20(14)31)8-13(36-3)9-16(18)30/h7-9,11,23-28,30,32,34-35H,10H2,1-6H3 |
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InChI Key | OJEGCXWWBDCZGW-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Anthracyclines |
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Sub Class | Not Available |
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Direct Parent | Anthracyclines |
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Alternative Parents | |
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Substituents | - Anthracycline
- Anthracyclinone-skeleton
- Tetracenequinone
- 9,10-anthraquinone
- 1,4-anthraquinone
- Anthracene
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Anisole
- Aryl ketone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxane
- Monosaccharide
- Tertiary alcohol
- Vinylogous acid
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Polyol
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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