Isoscoparin 4'-glucoside
PubChem CID: 157009805
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| Compound Synonyms | Isoscoparin 4'-glucoside |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | VAOOAPRSEDZAEV-JFECCKQBSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | Isoscoparin 4'-glucoside, Isoscoparin 4'-O-glucoside |
| Heavy Atom Count | 44.0 |
| Compound Name | Isoscoparin 4'-glucoside |
| Description | Isoscoparin 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscoparin 4'-glucoside can be found in cucumber, which makes isoscoparin 4'-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H32O16/c1-40-14-4-9(2-3-12(14)43-28-26(39)24(37)21(34)17(8-30)44-28)13-5-10(31)18-15(41-13)6-11(32)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-30,32-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Xlogp | -1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H32O16 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all