Aureusin
PubChem CID: 22261310
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| Compound Synonyms | Aureusin |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Description | Aureusin is a member of the class of compounds known as aurone o-glycosides. Aurone o-glycosides are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. Aureusin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Aureusin can be found in lemon, which makes aureusin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H20O11 |
| Inchi Key | AMJCTDBATIKENQ-LNKIKWGQSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Aureusidin 6-O-glucoside, Aureusidin-6-glucoside, Aureusin |
| Compound Name | Aureusin |
| Kingdom | Organic compounds |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4+ |
| Smiles | C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Aurone O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all