Molecule ID: 70678712

IUPAC Name: [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is a glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. It derives from a beta-lactose.

SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O]

InChI: InChI=1S/C12H22O17S2/c13-1-3-5(14)10(29-31(22,23)24)8(17)12(27-3)28-9-4(2-25-30(19,20)21)26-11(18)7(16)6(9)15/h3-18H,1-2H2,(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 293.0 Ų
- LogP: -5.5