Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 22:11:30 UTC |
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Updated at | 2022-09-02 22:11:30 UTC |
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NP-MRD ID | NP0163521 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5-hydroxy-6,10-dimethoxy-4-oxo-2-propylbenzo[h]chromen-8-yl}oxidanesulfonic acid |
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Description | {5-Hydroxy-6,10-dimethoxy-4-oxo-2-propyl-4H-benzo[h]chromen-8-yl}oxidanesulfonic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. {5-hydroxy-6,10-dimethoxy-4-oxo-2-propylbenzo[h]chromen-8-yl}oxidanesulfonic acid is found in Comanthus parvicirrus. {5-Hydroxy-6,10-dimethoxy-4-oxo-2-propyl-4H-benzo[h]chromen-8-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCC1=CC(=O)C2=C(O)C(OC)=C3C=C(OS(O)(=O)=O)C=C(OC)C3=C2O1 InChI=1S/C18H18O9S/c1-4-5-9-7-12(19)15-16(20)17(25-3)11-6-10(27-28(21,22)23)8-13(24-2)14(11)18(15)26-9/h6-8,20H,4-5H2,1-3H3,(H,21,22,23) |
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Synonyms | Value | Source |
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{5-hydroxy-6,10-dimethoxy-4-oxo-2-propyl-4H-benzo[H]chromen-8-yl}oxidanesulfonate | Generator | {5-hydroxy-6,10-dimethoxy-4-oxo-2-propyl-4H-benzo[H]chromen-8-yl}oxidanesulphonate | Generator | {5-hydroxy-6,10-dimethoxy-4-oxo-2-propyl-4H-benzo[H]chromen-8-yl}oxidanesulphonic acid | Generator | 6-Methoxycomaparvin sulfate | Generator | 6-Methoxycomaparvin sulfuric acid | Generator | 6-Methoxycomaparvin sulphuric acid | Generator |
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Chemical Formula | C18H18O9S |
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Average Mass | 410.3900 Da |
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Monoisotopic Mass | 410.06715 Da |
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IUPAC Name | {5-hydroxy-6,10-dimethoxy-4-oxo-2-propyl-4H-benzo[h]chromen-8-yl}oxidanesulfonic acid |
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Traditional Name | {5-hydroxy-6,10-dimethoxy-4-oxo-2-propylbenzo[h]chromen-8-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=CC(=O)C2=C(O)C(OC)=C3C=C(OS(O)(=O)=O)C=C(OC)C3=C2O1 |
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InChI Identifier | InChI=1S/C18H18O9S/c1-4-5-9-7-12(19)15-16(20)17(25-3)11-6-10(27-28(21,22)23)8-13(24-2)14(11)18(15)26-9/h6-8,20H,4-5H2,1-3H3,(H,21,22,23) |
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InChI Key | BNOQAFUDIFHJOZ-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Chromone
- 2-naphthol
- Benzopyran
- Arylsulfate
- Naphthalene
- 1-benzopyran
- Anisole
- Phenol ether
- Alkyl aryl ether
- Phenol
- Pyranone
- Pyran
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Vinylogous acid
- Heteroaromatic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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