Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)
PubChem CID: 157009867
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| Compound Synonyms | Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | XDJPEOYAFXFERZ-MJCMEXCLSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) |
| Description | Quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) can be found in horseradish, which makes quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 596.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.138 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 596.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@@H]5[C@H]([C@H](O[C@H]5O)CO)O)O)O)O)O)O |
| Xlogp | -1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H28O16 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all