Isoschaftoside 4'-glucoside
PubChem CID: 74977488
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| Compound Synonyms | Isoschaftoside 4'-glucoside, DTXSID401105827, 151922-19-9, 4H-1-Benzopyran-4-one, 6-I+/--L-arabinopyranosyl-8-I(2)-D-glucopyranosyl-2-[4-(I(2)-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy- |
|---|---|
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | JUJNPKAGUBZERG-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | Isoschaftoside 4'-glucoside, Isoschaftoside 4'-O-glucoside |
| Heavy Atom Count | 51.0 |
| Compound Name | Isoschaftoside 4'-glucoside |
| Description | Constituent of Ceratonia siliqua (carob). Isoschaftoside 4'-glucoside is found in carob, beverages, and fruits. |
| Exact Mass | 726.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.201 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 726.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 |
| Smiles | C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O)O)O |
| Xlogp | -4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H38O19 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:fooddb_chem_all