Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 10:46:34 UTC |
---|
Updated at | 2022-09-04 10:46:34 UTC |
---|
NP-MRD ID | NP0193362 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate |
---|
Description | Kaempferol 3-O-beta-(2''-acetyl)galactopyranoside 7-O-alpha-arabinopyranoside 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. Based on a literature review very few articles have been published on Kaempferol 3-O-beta-(2''-acetyl)galactopyranoside 7-O-alpha-arabinopyranoside. |
---|
Structure | CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC1=C(OC2=CC(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1 InChI=1S/C28H30O16/c1-10(30)40-26-22(37)20(35)17(8-29)43-28(26)44-25-21(36)18-14(32)6-13(41-27-23(38)19(34)15(33)9-39-27)7-16(18)42-24(25)11-2-4-12(31)5-3-11/h2-7,15,17,19-20,22-23,26-29,31-35,37-38H,8-9H2,1H3/t15-,17+,19-,20-,22-,23+,26+,27-,28-/m0/s1 |
---|
Synonyms | Value | Source |
---|
Kaempferol 3-O-b-(2''-acetyl)galactopyranoside 7-O-a-arabinopyranoside | Generator | Kaempferol 3-O-β-(2''-acetyl)galactopyranoside 7-O-α-arabinopyranoside | Generator |
|
---|
Chemical Formula | C28H30O16 |
---|
Average Mass | 622.5320 Da |
---|
Monoisotopic Mass | 622.15338 Da |
---|
IUPAC Name | (2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate |
---|
Traditional Name | (2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC1=C(OC2=CC(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C28H30O16/c1-10(30)40-26-22(37)20(35)17(8-29)43-28(26)44-25-21(36)18-14(32)6-13(41-27-23(38)19(34)15(33)9-39-27)7-16(18)42-24(25)11-2-4-12(31)5-3-11/h2-7,15,17,19-20,22-23,26-29,31-35,37-38H,8-9H2,1H3/t15-,17+,19-,20-,22-,23+,26+,27-,28-/m0/s1 |
---|
InChI Key | HMAHCKMFQNOXMU-QHGCNJJSSA-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 | Not Available |
---|
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
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Primary alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organic oxide
- 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 | |
---|