[2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 131752943
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| Compound Synonyms | Kaempferol 3-(2-feruloylsophoroside) 7-glucoside |
|---|---|
| Topological Polar Surface Area | 380.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | QHJVKUDIQWLPMG-YCRREMRBSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | Kaempferol 3-(2-feruloylsophoroside) 7-glucoside, Kaempferol 3-[2'''-(E)-ferulylsophoroside]-7-glucoside |
| Heavy Atom Count | 67.0 |
| Compound Name | [2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Description | Constituent of Brassica oleracea (cabbage) leaves. Kaempferol 3-(2-feruloylsophoroside) 7-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 948.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.254 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 948.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C43H48O24 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all