Molecule ID: 90659840

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

Description: The molecule is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is a conjugate base of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe.

SMILES: CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

SELFIES: [C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][Ring1][=N][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]

InChI: InChI=1S/C13H24O17S2/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21/h4-18H,2-3H2,1H3,(H,19,20,21)(H,22,23,24)/p-2/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 288.0 Ų
- LogP: -5.7