Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside
PubChem CID: 157009736
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| Compound Synonyms | Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside, ((2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl)oxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl hydrogen carbonate, [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen carbonate, DTXSID401341708 |
|---|---|
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Description | Kaempferol 3-o-(2''-rhamnosyl-6''-acetyl-galactoside) 7-o-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-(2''-rhamnosyl-6''-acetyl-galactoside) 7-o-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-(2''-rhamnosyl-6''-acetyl-galactoside) 7-o-rhamnoside can be found in broad bean, which makes kaempferol 3-o-(2''-rhamnosyl-6''-acetyl-galactoside) 7-o-rhamnoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen carbonate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | False |
| Molecular Formula | C34H40O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNWFAGYVJIJZNQ-KINVIYQBSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.206 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 784.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 784.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8994453272727294 |
| Inchi | InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8,10-11,17,19-21,23-27,30-33,35-39,41-45H,9H2,1-2H3,(H,46,47)/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)COC(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients