Foeniculoside XI
PubChem CID: 157009848
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| Compound Synonyms | Foeniculoside XI |
|---|---|
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | VKKUIYOSAFMZQL-ATENSZRGSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | (+)-Foeniculoside XI |
| Heavy Atom Count | 73.0 |
| Compound Name | Foeniculoside XI |
| Description | Foeniculoside xi is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Foeniculoside xi can be found in fennel, which makes foeniculoside xi a potential biomarker for the consumption of this food product. |
| Exact Mass | 1004.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1004.31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1005.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(2S)-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(15-32(60)18-34)42-43-36(19-33(61)20-37(43)70-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)16-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(41)71-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1-/t39-,40-,42-,44?,45-,46-,47+,48+,49-,50-,51+,52-,53-,54-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C\C2=C3C([C@H](OC3=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C54H52O19 |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all