Quercetin 3-(2-feruloylsophoroside) 7-glucoside
PubChem CID: 44259208
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LMPK12112160, Quercetin 3-(2-feruloylsophoroside) 7-glucoside, Quercetin 3-[2'''-(E)-feruloylsophoroside]-7-glucoside |
|---|---|
| Topological Polar Surface Area | 400.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | CBQWFAOISQNPIK-XVNBXDOJSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | Quercetin 3-(2-feruloylsophoroside) 7-glucoside, Quercetin 3-[2'''-(E)-feruloylsophoroside]-7-glucoside |
| Heavy Atom Count | 68.0 |
| Compound Name | Quercetin 3-(2-feruloylsophoroside) 7-glucoside |
| Description | Isolated from cabbage. Quercetin 3-(2-feruloylsophoroside) 7-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 964.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 964.248 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 964.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-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/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+ |
| 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)O)CO)O)O)CO)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C43H48O25 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all