Molecule ID: 136666725

IUPAC Name: (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

Description: The molecule is a disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. It is a disaccharide derivative, a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a 2-O-sulfo-alpha-L-idopyranuronic acid.

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

SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring1][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C12H20O14S/c13-1-3-5(15)8(4(2-14)23-3)24-12-10(26-27(20,21)22)7(17)6(16)9(25-12)11(18)19/h3-10,12-17H,1-2H2,(H,18,19)(H,20,21,22)/t3-,4+,5-,6+,7+,8-,9-,10-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 238.0 Ų
- LogP: -3.8