5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 14307937
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | LZSGYESPQHEVBU-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Sexangularetin 3-glucoside |
| Heavy Atom Count | 34.0 |
| Compound Name | 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Description | Sexangularetin 3-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Sexangularetin 3-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sexangularetin 3-glucoside can be found in rowanberry, which makes sexangularetin 3-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H22O12/c1-31-19-11(26)6-10(25)13-15(28)21(18(33-20(13)19)8-2-4-9(24)5-3-8)34-22-17(30)16(29)14(27)12(7-23)32-22/h2-6,12,14,16-17,22-27,29-30H,7H2,1H3 |
| Smiles | COC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)O |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H22O12 |
- 1. Outgoing r'ship
FOUND_INto/from Sorbus Aucuparia (Plant) Rel Props:Source_db:fooddb_chem_all