Quercetin 3-gluco-xyloside
PubChem CID: 157009997
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| Compound Synonyms | Quercetin 3-gluco-xyloside |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | TWZRDBANAPYARM-MNMCUWBGSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Quercetin 3-gluco-xyloside |
| Description | Quercetin 3-gluco-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-gluco-xyloside can be found in blackcurrant, which makes quercetin 3-gluco-xyloside 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 | 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-5,7-dihydroxychromen-4-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C26H28O16/c27-6-14-17(32)20(35)22(37)25(40-14)38-7-15-18(33)21(36)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17-,18+,20+,21-,22-,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](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all