Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)
PubChem CID: 101227525
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) |
|---|---|
| Topological Polar Surface Area | 283.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | NUFCZKSATPHTRO-RPWCKPLOSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | Isovitexin 7-(6'''-(E)-p-coumaroylglucoside), Isovitexin 7-O-(6'''-O-E-p-coumaroyl)glucoside |
| Heavy Atom Count | 53.0 |
| Compound Name | Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) |
| Description | Isovitexin 7-(6'''-(e)-p-coumaroylglucoside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isovitexin 7-(6'''-(e)-p-coumaroylglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 7-(6'''-(e)-p-coumaroylglucoside) can be found in barley, which makes isovitexin 7-(6'''-(e)-p-coumaroylglucoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 740.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.195 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 740.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C36H36O17 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all