Quercetin 3-rutinoside 4'-glucoside
PubChem CID: 74978172
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| Compound Synonyms | Quercetin 3-rutinoside 4'-glucoside |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | VLWGTVNAOQPEJO-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Quercetin 3-rutinoside 4'-glucoside, Quercetin 3-rutinoside-4'-glucoside, Rutin 4'-O-b-D-glucopyranoside |
| Heavy Atom Count | 54.0 |
| Compound Name | Quercetin 3-rutinoside 4'-glucoside |
| Description | Quercetin 3-rutinoside 4'-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-rutinoside 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-rutinoside 4'-glucoside can be found in sweet cherry, which makes quercetin 3-rutinoside 4'-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.206 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O |
| Xlogp | -3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H40O21 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all