Molecule ID: 46931141

IUPAC Name: (2R,4R,5R,6S)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-methoxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has a role as an antigen.

SMILES: CO[C@H](CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1)[C@H]1O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C17H28O15/c1-29-9(13-11(23)6(19)2-16(28,31-13)14(24)25)5-30-17(15(26)27)3-7(20)10(22)12(32-17)8(21)4-18/h6-13,18-23,28H,2-5H2,1H3,(H,24,25)(H,26,27)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: -4.7