myricetin-3-O-arabinofuranoside
PubChem CID: 54174580
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| Compound Synonyms | myricetin-3-O-arabinofuranoside, SCHEMBL8778550, CHEBI:69459, Q27137796, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl D-arabinofuranoside |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | True |
| Molecular Formula | C20H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXJKSVCEIOYZQL-NNEMTEQFSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 4.0 |
| Compound Name | myricetin-3-O-arabinofuranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.08 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 450.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.763382400000001 |
| Inchi | InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H]([C@H](O4)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients