Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 18:49:06 UTC |
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Updated at | 2022-09-10 18:49:07 UTC |
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NP-MRD ID | NP0304018 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {8,11-dihydroxy-2-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]-4,7,12-trioxo-1-oxatetraphen-5-yl}acetic acid |
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Description | 2-{8,11-Dihydroxy-2-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2-{8,11-Dihydroxy-2-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=CC1OC1(C)C1=CC(=O)C2=C(CC(O)=O)C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O1 InChI=1S/C25H18O9/c1-3-4-15-25(2,34-15)16-9-14(28)18-10(8-17(29)30)7-11-19(24(18)33-16)23(32)21-13(27)6-5-12(26)20(21)22(11)31/h3-7,9,15,26-27H,8H2,1-2H3,(H,29,30) |
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Synonyms | Value | Source |
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2-{8,11-dihydroxy-2-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetate | Generator |
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Chemical Formula | C25H18O9 |
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Average Mass | 462.4100 Da |
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Monoisotopic Mass | 462.09508 Da |
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IUPAC Name | 2-{8,11-dihydroxy-2-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl}acetic acid |
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Traditional Name | {8,11-dihydroxy-2-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]-4,7,12-trioxo-1-oxatetraphen-5-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=CC1OC1(C)C1=CC(=O)C2=C(CC(O)=O)C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O1 |
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InChI Identifier | InChI=1S/C25H18O9/c1-3-4-15-25(2,34-15)16-9-14(28)18-10(8-17(29)30)7-11-19(24(18)33-16)23(32)21-13(27)6-5-12(26)20(21)22(11)31/h3-7,9,15,26-27H,8H2,1-2H3,(H,29,30) |
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InChI Key | MAUMGBVGKFVQCP-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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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 | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Naphthopyranone
- Naphthopyran
- Chromone
- Benzopyran
- 1-benzopyran
- Aryl ketone
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Monocarboxylic acid or derivatives
- Ether
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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