Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside
PubChem CID: 102470786
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| Compound Synonyms | DTXSID801102251, 124027-51-6, Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside, 3-[(6-O-Acetyl-I(2)-D-galactopyranosyl)oxy]-7-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Description | Quercetin 3-(6''-acetyl-galactoside) 7-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. Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside can be found in broad bean, which makes quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C29H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBFLREGYLMFMCL-DAYMEKKUSA-N |
| Fcsp3 | 0.4482758620689655 |
| Rotatable Bond Count | 8.0 |
| Synonyms | [(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid |
| Compound Name | Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.6702509043478297 |
| Inchi | InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,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)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all