Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:50:30 UTC |
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Updated at | 2022-09-10 04:50:30 UTC |
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NP-MRD ID | NP0295699 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl}oxidanesulfonic acid |
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Description | {8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. {8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl}oxidanesulfonic acid is found in Garcinia portoricensis. {8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1C1=C(OS(O)(=O)=O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C30H20O13S/c31-15-5-1-13(2-6-15)21-11-19(35)24-20(36)12-23(43-44(38,39)40)26(30(24)41-21)27-28(37)25-18(34)9-17(33)10-22(25)42-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-34,36H,(H,38,39,40) |
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Synonyms | Value | Source |
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{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulfonate | Generator | {8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulphonate | Generator | {8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulphonic acid | Generator |
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Chemical Formula | C30H20O13S |
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Average Mass | 620.5400 Da |
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Monoisotopic Mass | 620.06246 Da |
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IUPAC Name | {8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid |
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Traditional Name | {8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1C1=C(OS(O)(=O)=O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C30H20O13S/c31-15-5-1-13(2-6-15)21-11-19(35)24-20(36)12-23(43-44(38,39)40)26(30(24)41-21)27-28(37)25-18(34)9-17(33)10-22(25)42-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-34,36H,(H,38,39,40) |
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InChI Key | IPZCFPAXWINQCA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Biflavonoids and polyflavonoids |
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Direct Parent | Biflavonoids and polyflavonoids |
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Alternative Parents | |
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Substituents | - Bi- and polyflavonoid skeleton
- Pyranoisoflavonoid
- 4'-hydroxyflavonoid
- Isoflavanone
- Hydroxyflavonoid
- Flavone
- Flavanone
- 5-hydroxyflavonoid
- Hydroxyisoflavonoid
- 7-hydroxyflavonoid
- Flavan
- Isoflavan
- Isoflavonoid
- Isoflavonoid skeleton
- Stilbene
- Chromone
- 1-benzopyran
- Benzopyran
- Arylsulfate
- Chromane
- Aryl alkyl ketone
- Aryl ketone
- Phenol
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Sulfuric acid monoester
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Heteroaromatic compound
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Ketone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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