2''-Acetylorientin
PubChem CID: 14681460
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| Compound Synonyms | 2''-Acetylorientin, CHEBI:195573, '[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate' |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | BUWALTSLLYTARL-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2''-Acetylorientin, 2''-O-Acetylorientin, Orientin 2''-acetate |
| Heavy Atom Count | 35.0 |
| Compound Name | 2''-Acetylorientin |
| Description | 2''-acetylorientin is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 2''-acetylorientin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2''-acetylorientin can be found in sorrel, which makes 2''-acetylorientin a potential biomarker for the consumption of this food product. |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3 |
| Smiles | CC(=O)OC1C(C(C(OC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)CO)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H22O12 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:fooddb_chem_all