Quercetin 3-(2-caffeoylsophoroside) 7-glucoside
PubChem CID: 131752951
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| Compound Synonyms | Quercetin 3-(2-caffeoylsophoroside) 7-glucoside, Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside, CHEBI:169871, [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-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 411.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | QBXRXORKIXERDE-QHHAFSJGSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Quercetin 3-(2-caffeoylsophoroside) 7-glucoside, Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside |
| Heavy Atom Count | 67.0 |
| Compound Name | Quercetin 3-(2-caffeoylsophoroside) 7-glucoside |
| Description | Present in cabbage. Quercetin 3-(2-caffeoylsophoroside) 7-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 950.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 950.233 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 950.8 |
| 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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+ |
| Smiles | C1=CC(=C(C=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)O |
| Xlogp | -1.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C42H46O25 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all