Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
PubChem CID: 102157736
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| Compound Synonyms | DTXSID901102959, Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside, 124097-45-6, 3-[(6-O-Acetyl-I(2)-D-galactopyranosyl)oxy]-7-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Description | Kaempferol 3-o-(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-(6''-acetyl-galactoside) 7-o-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-(6''-acetyl-galactoside) 7-o-rhamnoside can be found in broad bean, which makes kaempferol 3-o-(6''-acetyl-galactoside) 7-o-rhamnoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-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]oxyoxan-2-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C29H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMYLPJSOUAYAGD-UGFNMZIJSA-N |
| Fcsp3 | 0.4482758620689655 |
| Rotatable Bond Count | 8.0 |
| Synonyms | Kaempferol 3-(6''-acetyl-galactoside) 7-rhamnoside |
| Compound Name | Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 636.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 636.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7972769111111138 |
| Inchi | InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)O)O)O)C5=CC=C(C=C5)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;fooddb_chem_all