| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 23:56:50 UTC |
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| Updated at | 2022-04-27 23:56:50 UTC |
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| NP-MRD ID | NP0053193 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Kaempferol 7,4'-dimethyl ether 3-O-sulfate |
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| Description | Kaempferol 7,4'-dimethyl ether 3-o-sulfate belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Kaempferol 7,4'-dimethyl ether 3-O-sulfate is found in Tamarix aphylla and Tamarix nilotica. Kaempferol 7,4'-dimethyl ether 3-o-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | COC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(OC)C=C2O1 InChI=1S/C17H14O9S/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16/h3-8,18H,1-2H3,(H,20,21,22) |
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| Synonyms | | Value | Source |
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| Kaempferol 7,4'-dimethyl ether 3-O-sulfuric acid | Generator | | Kaempferol 7,4'-dimethyl ether 3-O-sulphate | Generator | | Kaempferol 7,4'-dimethyl ether 3-O-sulphuric acid | Generator |
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| Chemical Formula | C17H14O9S |
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| Average Mass | 394.3500 Da |
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| Monoisotopic Mass | 394.03585 Da |
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| IUPAC Name | [5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid |
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| Traditional Name | [5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxidanesulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(OC)C=C2O1 |
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| InChI Identifier | InChI=1S/C17H14O9S/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16/h3-8,18H,1-2H3,(H,20,21,22) |
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| InChI Key | WXRZYIAUGRZZHE-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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| Direct Parent | 7-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- Arylsulfate
- 1-benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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