Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:01:09 UTC |
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Updated at | 2022-09-12 03:01:10 UTC |
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NP-MRD ID | NP0323535 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid |
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Description | 6-[(6-{[2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 6-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid is found in Pedicularis verticillata. Based on a literature review very few articles have been published on 6-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid. |
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Structure | CC1OC(OC2C(O)C(OCC3OC(OC4=C5C(OC(=C(O)C5=O)C5=CC=C(O)C(O)=C5)=CC(O)=C4)C(O)C(O)C3O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C33H38O22/c1-8-17(37)20(40)23(43)32(50-8)54-28-25(45)29(30(47)48)55-31(26(28)46)49-7-15-18(38)21(41)24(44)33(53-15)52-14-6-10(34)5-13-16(14)19(39)22(42)27(51-13)9-2-3-11(35)12(36)4-9/h2-6,8,15,17-18,20-21,23-26,28-29,31-38,40-46H,7H2,1H3,(H,47,48) |
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Synonyms | Value | Source |
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6-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate | Generator |
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Chemical Formula | C33H38O22 |
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Average Mass | 786.6450 Da |
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Monoisotopic Mass | 786.18547 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 | CC1OC(OC2C(O)C(OCC3OC(OC4=C5C(OC(=C(O)C5=O)C5=CC=C(O)C(O)=C5)=CC(O)=C4)C(O)C(O)C3O)OC(C2O)C(O)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C33H38O22/c1-8-17(37)20(40)23(43)32(50-8)54-28-25(45)29(30(47)48)55-31(26(28)46)49-7-15-18(38)21(41)24(44)33(53-15)52-14-6-10(34)5-13-16(14)19(39)22(42)27(51-13)9-2-3-11(35)12(36)4-9/h2-6,8,15,17-18,20-21,23-26,28-29,31-38,40-46H,7H2,1H3,(H,47,48) |
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InChI Key | KQWJDIAXCWPNIF-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 flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one 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 | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Flavonoid-5-o-glycoside
- Flavonoid o-glycoside
- 3-hydroxyflavone
- Flavone
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- Chromone
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Beta-hydroxy acid
- Hydroxy acid
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Vinylogous ester
- Secondary alcohol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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