Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-04-27 23:42:49 UTC |
---|
Updated at | 2022-04-27 23:42:49 UTC |
---|
NP-MRD ID | NP0052780 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Isoetin 7-glucoside-2'-(4''-acetylxyloside) |
---|
Description | (3S,4R,5S,6S)-6-[4,5-dihydroxy-2-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl acetate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isoetin 7-glucoside-2'-(4''-acetylxyloside) is found in Hypochoeris laevigata and Hypochoeris maculata. Based on a literature review very few articles have been published on (3S,4R,5S,6S)-6-[4,5-dihydroxy-2-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl acetate. |
---|
Structure | CC(=O)O[C@H]1CO[C@@H](OC2=CC(O)=C(O)C=C2C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@@H](O)[C@H]1O InChI=1S/C28H30O17/c1-9(30)41-20-8-40-27(25(38)23(20)36)44-17-5-13(32)12(31)4-11(17)16-6-15(34)21-14(33)2-10(3-18(21)43-16)42-28-26(39)24(37)22(35)19(7-29)45-28/h2-6,19-20,22-29,31-33,35-39H,7-8H2,1H3/t19-,20+,22-,23+,24+,25+,26-,27+,28-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(3S,4R,5S,6S)-6-[4,5-Dihydroxy-2-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl acetic acid | Generator |
|
---|
Chemical Formula | C28H30O17 |
---|
Average Mass | 638.5310 Da |
---|
Monoisotopic Mass | 638.14830 Da |
---|
IUPAC Name | (3S,4R,5S,6S)-6-[4,5-dihydroxy-2-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl acetate |
---|
Traditional Name | (3S,4R,5S,6S)-6-[4,5-dihydroxy-2-(5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@H]1CO[C@@H](OC2=CC(O)=C(O)C=C2C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@@H](O)[C@H]1O |
---|
InChI Identifier | InChI=1S/C28H30O17/c1-9(30)41-20-8-40-27(25(38)23(20)36)44-17-5-13(32)12(31)4-11(17)16-6-15(34)21-14(33)2-10(3-18(21)43-16)42-28-26(39)24(37)22(35)19(7-29)45-28/h2-6,19-20,22-29,31-33,35-39H,7-8H2,1H3/t19-,20+,22-,23+,24+,25+,26-,27+,28-/m1/s1 |
---|
InChI Key | GBYRRWUDRLYBIP-CFPYPUSESA-N |
---|
Experimental Spectra |
---|
|
| Not Available |
---|
Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid-7-O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid-7-o-glycoside
- Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Chromone
- 1-benzopyran
- Benzopyran
- 4-alkoxyphenol
- Phenoxy compound
- Phenol ether
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|