| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 17:07:49 UTC |
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| Updated at | 2022-09-06 17:07:49 UTC |
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| NP-MRD ID | NP0234837 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-5,10-dihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetracene-1,6,11-trione |
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| Description | 9-{5,14-Dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-5,10-dihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione 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. 9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-5,10-dihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetracene-1,6,11-trione is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on 9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-5,10-dihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione. |
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| Structure | CC1OC(CCC1OC1OC(C)C(=O)C=C1)OC1(C)CC(=O)C2=CC3=C(C(O)=C2C1)C(=O)C1=CC=C(C2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)C(O)=C1C3=O InChI=1S/C43H46O15/c1-17-26(44)8-10-33(52-17)56-29-9-11-34(53-19(29)3)58-43(5)15-25-23(28(46)16-43)12-24-36(40(25)50)38(48)22-7-6-21(37(47)35(22)39(24)49)30-14-31-41(20(4)51-30)57-42-32(55-31)13-27(45)18(2)54-42/h6-8,10,12,17-20,29-34,41-42,47,50H,9,11,13-16H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C43H46O15 |
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| Average Mass | 802.8260 Da |
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| Monoisotopic Mass | 802.28367 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC1OC(CCC1OC1OC(C)C(=O)C=C1)OC1(C)CC(=O)C2=CC3=C(C(O)=C2C1)C(=O)C1=CC=C(C2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)C(O)=C1C3=O |
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| InChI Identifier | InChI=1S/C43H46O15/c1-17-26(44)8-10-33(52-17)56-29-9-11-34(53-19(29)3)58-43(5)15-25-23(28(46)16-43)12-24-36(40(25)50)38(48)22-7-6-21(37(47)35(22)39(24)49)30-14-31-41(20(4)51-30)57-42-32(55-31)13-27(45)18(2)54-42/h6-8,10,12,17-20,29-34,41-42,47,50H,9,11,13-16H2,1-5H3 |
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| InChI Key | HQRAGKSDWBVQSM-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 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
- Anthracene
- Tetralin
- Pyranodioxin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Dihydropyranone
- Pyran
- Oxane
- Para-dioxane
- Vinylogous acid
- Cyclic ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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