Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 02:54:49 UTC |
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Updated at | 2022-09-02 02:54:49 UTC |
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NP-MRD ID | NP0147326 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate |
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Description | 29324-80-9 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. 6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate is found in Leontopodium ochroleucum. Based on a literature review very few articles have been published on 29324-80-9. |
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Structure | COC1=C(O)C(OC(=O)[C@H]2O[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C28H30O16/c1-39-14-8-13-16(11(30)7-12(40-13)10-5-3-2-4-6-10)24(18(14)32)42-26(38)25-21(35)20(34)23(37)28(43-25)44-27-22(36)19(33)17(31)15(9-29)41-27/h2-8,15,17,19-23,25,27-29,31-37H,9H2,1H3/t15-,17-,19+,20+,21+,22-,23-,25+,27+,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H30O16 |
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Average Mass | 622.5320 Da |
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Monoisotopic Mass | 622.15338 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C(OC(=O)[C@H]2O[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C28H30O16/c1-39-14-8-13-16(11(30)7-12(40-13)10-5-3-2-4-6-10)24(18(14)32)42-26(38)25-21(35)20(34)23(37)28(43-25)44-27-22(36)19(33)17(31)15(9-29)41-27/h2-8,15,17,19-23,25,27-29,31-37H,9H2,1H3/t15-,17-,19+,20+,21+,22-,23-,25+,27+,28+/m1/s1 |
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InChI Key | PAZVGJKHZQNJTB-VUJYQTOSSA-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 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 | - 7-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 6-hydroxyflavonoid
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Anisole
- Pyranone
- Beta-hydroxy acid
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Hydroxy acid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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