5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 123245871
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| Compound Synonyms | 6-Hydroxykaempferol 3-glucoside, VFA13461, 6-Hydroxykaempferol 3-O-?-D-glucoside |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | DIYGQKBUNSAYQA-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,4',5,6,7-Pentahydroxyflavone 3-glucoside, 3,4',5,6,7-Pentahydroxyflavone 3-O-b-D-glucopyranoside, 3,4',5,6,7-Pentahydroxyflavone 3-O-b-D-glucoside, 6-Hydroxykaempferol 3-glucoside |
| Heavy Atom Count | 33.0 |
| Compound Name | 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Description | Isolated from the dried petals of Carthamus tinctorius (safflower). 6-Hydroxykaempferol 3-glucoside is found in safflower, fats and oils, and herbs and spices. |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-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/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O12 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all