5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide
PubChem CID: 10896620
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| Compound Synonyms | Compound NP-017881, DTXSID501341620, AKOS040738462, 5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide, (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-8H-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy)tetrahydro-2H-pyran-2-carboxylic acid, 195206-67-8 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Description | 5,3',4'-trihydroxy-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. 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide can be found in spinach, which makes 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| 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-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C23H20O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHIQYVBCRPLTQS-QJAHINBCSA-N |
| Fcsp3 | 0.3043478260869565 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide |
| Compound Name | 5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.085 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 520.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 520.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3840738000000004 |
| Inchi | InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/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)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