Isovitexin 7-(6'''-(E)-p-feruloylglucoside)
PubChem CID: 157009804
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| Compound Synonyms | Isovitexin 7-(6'''-(E)-p-feruloylglucoside) |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | QPRAHMMZLWQOGS-IZJKNMPVSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | 6'''-Feruloylsaponarin, Isovitexin 7-(6'''-(E)-p-feruloylglucoside), Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside |
| Heavy Atom Count | 55.0 |
| Compound Name | Isovitexin 7-(6'''-(E)-p-feruloylglucoside) |
| Description | Isovitexin 7-(6'''-(e)-p-feruloylglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 7-(6'''-(e)-p-feruloylglucoside) can be found in barley, which makes isovitexin 7-(6'''-(e)-p-feruloylglucoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 770.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.206 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R)-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-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(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 | 0.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C37H38O18 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all