Molecule ID: 129011042

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

Description: The molecule is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).

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

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

InChI: InChI=1S/C13H22O15S/c1-24-12-6(17)8(4(15)3(2-14)25-12)26-13-7(18)9(28-29(21,22)23)5(16)10(27-13)11(19)20/h3-10,12-18H,2H2,1H3,(H,19,20)(H,21,22,23)/t3-,4+,5+,6-,7-,8+,9+,10+,12-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -3.8