5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide
PubChem CID: 21722024
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| Compound Synonyms | DTXSID201341621, 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide, (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-(9-hydroxy-7-methoxy-8-oxo-8H-[1,3]dioxolo[4,5-g]chromen-6-yl)-2-methoxyphenoxy)tetrahydro-2H-pyran-2-carboxylic acid, 195206-68-9 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Description | 5,4'-dihydroxy-3,3'-dimethoxy-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'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide can be found in spinach, which makes 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| 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)-2-methoxyphenoxy]oxane-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C24H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYRSHYBWNZNHHW-NKUGBYDDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide |
| Compound Name | 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.101 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 534.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 534.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.604520147368423 |
| Inchi | InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all