Isoswertisin 4'-rhamnoside
PubChem CID: 157009765
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| Compound Synonyms | Isoswertisin 4'-rhamnoside |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | UBQFTUKECDKZPS-UBCYTGTBSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Isoswertisin 4'-O-rhamnoside, Isoswertisin 4'-rhamnoside |
| Heavy Atom Count | 42.0 |
| Compound Name | Isoswertisin 4'-rhamnoside |
| Description | Isoswertisin 4'-rhamnoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoswertisin 4'-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoswertisin 4'-rhamnoside can be found in oat, which makes isoswertisin 4'-rhamnoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H32O14/c1-10-20(32)22(34)25(37)28(39-10)40-12-5-3-11(4-6-12)15-7-13(30)18-14(31)8-16(38-2)19(26(18)41-15)27-24(36)23(35)21(33)17(9-29)42-27/h3-8,10,17,20-25,27-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,25+,27-,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)OC)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H32O14 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all