6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 45782983
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL3727470, CHEBI:182425, 6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid, NCGC00385981-01!6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | VVZWHOMBDMMRSC-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Isorhamnetin 3-glucuronide, Isorhamnetin 3-O-glucuronide |
| Heavy Atom Count | 35.0 |
| Compound Name | 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Description | 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a member of the class of compounds known as flavonoid-3-o-glucuronides. Flavonoid-3-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid can be found in a number of food items such as cloudberry, dill, strawberry, and chicory, which makes 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid a potential biomarker for the consumption of these food products. |
| Exact Mass | 492.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 492.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31) |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H20O13 |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all