Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside
PubChem CID: 131752944
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| Compound Synonyms | Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside, CHEBI:191824, [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-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | CSGSYHAZGDVQGA-XCVCLJGOSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside, Kaempferol 3-(2'''-(E)-p-coumarylsophoroside)-7-glucoside |
| Heavy Atom Count | 65.0 |
| Compound Name | Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside |
| Description | Constituent of Brassica oleracea (cabbage) leaves. Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 918.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.243 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 918.8 |
| 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-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C42H46O23/c43-13-23-28(50)32(54)35(57)40(60-23)58-20-11-21(48)27-22(12-20)59-36(17-4-8-19(47)9-5-17)37(31(27)53)64-42-39(34(56)30(52)25(15-45)62-42)65-41-38(33(55)29(51)24(14-44)61-41)63-26(49)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+ |
| Smiles | C1=CC(=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 | C42H46O23 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all