Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 00:26:21 UTC |
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Updated at | 2022-09-06 00:26:21 UTC |
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NP-MRD ID | NP0222569 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 3-hydroxy-2-methylbutanoate |
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Description | {4,5,9-Trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 3-hydroxy-2-methylbutanoate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 3-hydroxy-2-methylbutanoate is found in Aloe littoralis. {4,5,9-Trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 3-hydroxy-2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(O)C(C)C(=O)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(O)(C3OC(CO)C(O)C(O)C3O)C2=C1 InChI=1S/C26H30O12/c1-10(11(2)28)25(35)37-9-12-6-14-19(16(30)7-12)21(32)18-13(4-3-5-15(18)29)26(14,36)24-23(34)22(33)20(31)17(8-27)38-24/h3-7,10-11,17,20,22-24,27-31,33-34,36H,8-9H2,1-2H3 |
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Synonyms | Value | Source |
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{4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 3-hydroxy-2-methylbutanoic acid | Generator |
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Chemical Formula | C26H30O12 |
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Average Mass | 534.5140 Da |
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Monoisotopic Mass | 534.17373 Da |
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IUPAC Name | {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-yl}methyl 3-hydroxy-2-methylbutanoate |
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Traditional Name | {4,5,9-trihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl}methyl 3-hydroxy-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(C)C(=O)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(O)(C3OC(CO)C(O)C(O)C3O)C2=C1 |
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InChI Identifier | InChI=1S/C26H30O12/c1-10(11(2)28)25(35)37-9-12-6-14-19(16(30)7-12)21(32)18-13(4-3-5-15(18)29)26(14,36)24-23(34)22(33)20(31)17(8-27)38-24/h3-7,10-11,17,20,22-24,27-31,33-34,36H,8-9H2,1-2H3 |
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InChI Key | LHIPKJMQYMTREZ-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
- Hexose monosaccharide
- C-glycosyl compound
- Glycosyl compound
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Fatty acid ester
- Fatty acyl
- Hydroxy acid
- Monosaccharide
- Oxane
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Primary 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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