Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside
PubChem CID: 44258888
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| Compound Synonyms | Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside, LMPK12111816 |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | VJUZSHIQLQQUEB-XBEJPKJVSA-N |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 66.0 |
| Compound Name | Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside |
| Description | Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside 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. Thus, kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside can be found in cauliflower, which makes kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 934.238 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.238 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 934.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,5S)-2-[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24?,25?,28+,29+,30+,32?,33?,34-,35?,38?,39?,40+,41-,42-/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C(C([C@@H]([C@@H](O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O |
| Xlogp | -0.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C42H46O24 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all