| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 23:56:46 UTC |
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| Updated at | 2022-04-27 23:56:46 UTC |
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| NP-MRD ID | NP0053190 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Kaempferol 3,7,4'-tri-O-sulfate |
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| Description | Kaempferol 3,7,4'-tri-o-sulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Kaempferol 3,7,4'-tri-O-sulfate is found in Acrotrema uniflorum. Kaempferol 3,7,4'-tri-o-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | OC1=CC(OS(O)(=O)=O)=CC2=C1C(=O)C(OS(O)(=O)=O)=C(O2)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C15H10O15S3/c16-10-5-9(29-32(21,22)23)6-11-12(10)13(17)15(30-33(24,25)26)14(27-11)7-1-3-8(4-2-7)28-31(18,19)20/h1-6,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26) |
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| Synonyms | | Value | Source |
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| Kaempferol 3,7,4'-tri-O-sulfuric acid | Generator | | Kaempferol 3,7,4'-tri-O-sulphate | Generator | | Kaempferol 3,7,4'-tri-O-sulphuric acid | Generator |
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| Chemical Formula | C15H10O15S3 |
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| Average Mass | 526.4100 Da |
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| Monoisotopic Mass | 525.91818 Da |
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| IUPAC Name | [5-hydroxy-4-oxo-3-(sulfooxy)-2-[4-(sulfooxy)phenyl]-4H-chromen-7-yl]oxidanesulfonic acid |
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| Traditional Name | [5-hydroxy-4-oxo-3-(sulfooxy)-2-[4-(sulfooxy)phenyl]chromen-7-yl]oxidanesulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC(OS(O)(=O)=O)=CC2=C1C(=O)C(OS(O)(=O)=O)=C(O2)C1=CC=C(OS(O)(=O)=O)C=C1 |
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| InChI Identifier | InChI=1S/C15H10O15S3/c16-10-5-9(29-32(21,22)23)6-11-12(10)13(17)15(30-33(24,25)26)14(27-11)7-1-3-8(4-2-7)28-31(18,19)20/h1-6,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26) |
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| InChI Key | PCYBUYVULWMAJX-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 | | Species Name | Source | Reference |
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| Acrotrema uniflorum | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). |
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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 | Flavones |
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| Direct Parent | Flavones |
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| Alternative Parents | |
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| Substituents | - Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- Phenylsulfate
- Chromone
- 1-benzopyran
- Benzopyran
- Arylsulfate
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Pyran
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Vinylogous acid
- Organoheterocyclic compound
- Oxacycle
- 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 | |
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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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