quercetin 3,5-O-diglucoside
PubChem CID: 5320836
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | quercetin 3,5-O-diglucoside, 206257-35-4, Quercetin 3,5-diglucoside, FS-8548 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Description | Quercetin 3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3,5-diglucoside can be found in lemon, which makes quercetin 3,5-diglucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H30O17 |
| Inchi Key | YOXWSUCVDVXAMX-DEFKTLOSSA-N |
| Rotatable Bond Count | 7.0 |
| Compound Name | quercetin 3,5-O-diglucoside |
| Kingdom | Organic compounds |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all