3,4-Dihydroxyphenylethanol-4-diglucoside
PubChem CID: 157009964
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| Compound Synonyms | 3,4-Dihydroxyphenylethanol-4-diglucoside |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | GSBZTKMXIZXGEF-XSVWGIRKSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 3,4-Dihydroxyphenylethanol-4-diglucoside |
| Description | 3,4-dihydroxyphenylethanol-4-diglucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4-dihydroxyphenylethanol-4-diglucoside can be found in olive, which makes 3,4-dihydroxyphenylethanol-4-diglucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 478.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H30O13/c21-4-3-8-1-2-10(9(23)5-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Xlogp | -3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H30O13 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all