5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID: 157009798
Connections displayed (default: 10).
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| Topological Polar Surface Area | 218.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | VGWBNVOKYXNHPW-JWFOYSBNSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one |
| Heavy Atom Count | 33.0 |
| Compound Name | 5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Description | 6-c-beta-d-glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-c-beta-d-glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone can be found in barley, which makes 6-c-beta-d-glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone a potential biomarker for the consumption of this food product. |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2/t14-,17-,19+,20-,21?/m1/s1 |
| Smiles | C1=C(C(=CC(=C1O)O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Xlogp | -0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O12 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all