| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 13:35:30 UTC |
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| Updated at | 2022-09-04 13:35:31 UTC |
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| NP-MRD ID | NP0195682 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,4,5,7-tetrahydroxy-10-methoxy-2-methyl-6,7,8,8a,10,10a-hexahydro-5h-anthracen-9-one |
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| Description | 2,4,5,8-Tetrahydroxy-10-methoxy-7-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-one belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. 1,4,5,7-tetrahydroxy-10-methoxy-2-methyl-6,7,8,8a,10,10a-hexahydro-5h-anthracen-9-one is found in Talaromyces islandicus. Based on a literature review very few articles have been published on 2,4,5,8-tetrahydroxy-10-methoxy-7-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-one. |
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| Structure | COC1C2C(O)CC(O)CC2C(=O)C2=C(O)C(C)=CC(O)=C12 InChI=1S/C16H20O6/c1-6-3-9(18)12-13(14(6)20)15(21)8-4-7(17)5-10(19)11(8)16(12)22-2/h3,7-8,10-11,16-20H,4-5H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H20O6 |
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| Average Mass | 308.3300 Da |
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| Monoisotopic Mass | 308.12599 Da |
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| IUPAC Name | 2,4,5,8-tetrahydroxy-10-methoxy-7-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-one |
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| Traditional Name | 1,4,5,7-tetrahydroxy-10-methoxy-2-methyl-6,7,8,8a,10,10a-hexahydro-5H-anthracen-9-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1C2C(O)CC(O)CC2C(=O)C2=C(O)C(C)=CC(O)=C12 |
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| InChI Identifier | InChI=1S/C16H20O6/c1-6-3-9(18)12-13(14(6)20)15(21)8-4-7(17)5-10(19)11(8)16(12)22-2/h3,7-8,10-11,16-20H,4-5H2,1-2H3 |
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| InChI Key | SLTQXDDQAOXVOE-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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
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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 | Not Available |
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| Direct Parent | Anthracenes |
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| Alternative Parents | |
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| Substituents | - Anthracene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Polyol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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