Record Information |
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Version | 2.0 |
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Created at | 2022-04-27 23:42:05 UTC |
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Updated at | 2022-04-27 23:42:06 UTC |
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NP-MRD ID | NP0052761 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tricetin 3'-sulfate |
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Description | Tricetin 3'-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). Tricetin 3'-sulfate is found in Lachenalia unifolia. Tricetin 3'-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 InChI=1S/C15H10O10S/c16-7-3-8(17)14-9(18)5-11(24-12(14)4-7)6-1-10(19)15(20)13(2-6)25-26(21,22)23/h1-5,16-17,19-20H,(H,21,22,23) |
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Synonyms | Value | Source |
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Tricetin 3'-sulfuric acid | Generator | Tricetin 3'-sulphate | Generator | Tricetin 3'-sulphuric acid | Generator |
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Chemical Formula | C15H10O10S |
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Average Mass | 382.3000 Da |
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Monoisotopic Mass | 381.99947 Da |
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IUPAC Name | [5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dihydroxyphenyl]oxidanesulfonic acid |
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Traditional Name | tricetin 3'-sulfate |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 |
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InChI Identifier | InChI=1S/C15H10O10S/c16-7-3-8(17)14-9(18)5-11(24-12(14)4-7)6-1-10(19)15(20)13(2-6)25-26(21,22)23/h1-5,16-17,19-20H,(H,21,22,23) |
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InChI Key | ALWPMYZSGIZWBM-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 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
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Chromone
- Phenylsulfate
- 1-benzopyran
- Benzopyran
- Arylsulfate
- Catechol
- Phenoxy compound
- Phenol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Pyran
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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