beta-gentiobiose   Click here for help

GtoPdb Ligand ID: 12452

Synonyms: 6-O-beta-D-glucopyranosyl-D-glucopyranose
Compound class: Natural product
Comment: Beta-gentiobiose is a natural plant metabolite that has been isolated from members of the Gentianaceae family.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 11
Hydrogen bond donors 8
Rotatable bonds 4
Topological polar surface area 189.53
Molecular weight 342.3
XLogP -3.23
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O)O2)O)O)O)O1)O)O)O)O
Isomeric SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChI Key DLRVVLDZNNYCBX-LIZSDCNHSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel