Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:16:24 UTC |
---|
Updated at | 2022-09-09 22:16:24 UTC |
---|
NP-MRD ID | NP0291253 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r,4r,5r,6s)-2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-chromen-3-yl]oxy}-6-methyloxane-3,4,5-triol |
---|
Description | (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. (2s,3r,4r,5r,6s)-2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-chromen-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Pithecellobium clypearia. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxane-3,4,5-triol. |
---|
Structure | C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H22O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-5,7,16,18-19,21-29H,6H2,1H3/t7-,16-,18+,19+,21-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H22O11 |
---|
Average Mass | 450.3960 Da |
---|
Monoisotopic Mass | 450.11621 Da |
---|
IUPAC Name | (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxane-3,4,5-triol |
---|
Traditional Name | (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxane-3,4,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
---|
InChI Identifier | InChI=1S/C21H22O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-5,7,16,18-19,21-29H,6H2,1H3/t7-,16-,18+,19+,21-/m0/s1 |
---|
InChI Key | LHXGZGYOGFZGII-IWECZTHTSA-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, 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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid-3-O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid-3-o-glycoside
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Benzenetriol
- Pyrogallol derivative
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Secondary alcohol
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- 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 | |
---|