(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid
PubChem CID: 157009796
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | QZRLCSNTKHSVAP-QJAHINBCSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4-(9-Hydroxy-7-methoxy-8-oxo-8H-1,3-dioxolo[4,5-g][1]benzopyran-6-yl)phenyl beta-D-glucopyranosiduronic acid |
| Heavy Atom Count | 36.0 |
| Compound Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid |
| Description | 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is a member of the class of compounds known as flavonoid o-glucuronides. Flavonoid o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide can be found in spinach, which makes 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of this food product. |
| Exact Mass | 504.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17+,21-,23+/m0/s1 |
| Smiles | COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H20O13 |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all