Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 21:21:40 UTC |
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Updated at | 2022-09-05 21:21:40 UTC |
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NP-MRD ID | NP0220135 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,6-dihydroxy-2-(hydroxymethyl)-1-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione |
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Description | 5,6-Dihydroxy-2-(hydroxymethyl)-1-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 5,6-dihydroxy-2-(hydroxymethyl)-1-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione is found in Plocama calabrica. 5,6-Dihydroxy-2-(hydroxymethyl)-1-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(CO)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C1=CC=C(O)C(O)=C1C2=O InChI=1S/C22H22O12/c1-32-21-9(5-23)11(33-22-20(31)19(30)18(29)12(6-24)34-22)4-8-14(21)15(26)7-2-3-10(25)17(28)13(7)16(8)27/h2-4,12,18-20,22-25,28-31H,5-6H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O12 |
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Average Mass | 478.4060 Da |
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Monoisotopic Mass | 478.11113 Da |
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IUPAC Name | 5,6-dihydroxy-2-(hydroxymethyl)-1-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 5,6-dihydroxy-2-(hydroxymethyl)-1-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(CO)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C1=CC=C(O)C(O)=C1C2=O |
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InChI Identifier | InChI=1S/C22H22O12/c1-32-21-9(5-23)11(33-22-20(31)19(30)18(29)12(6-24)34-22)4-8-14(21)15(26)7-2-3-10(25)17(28)13(7)16(8)27/h2-4,12,18-20,22-25,28-31H,5-6H2,1H3 |
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InChI Key | AYCSBOMTBKSKIG-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 hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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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 | Hydroxyanthraquinones |
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Alternative Parents | |
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Substituents | - Hydroxyanthraquinone
- Phenolic glycoside
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Hexose monosaccharide
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Anisole
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Oxane
- Fatty acyl
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Aldehyde
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic alcohol
- Primary alcohol
- Organic oxide
- Organooxygen compound
- 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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