Molecule ID: 53262373

IUPAC Name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has a role as an antigen.

SMILES: O=C(O)[C@@]1(O)C[C@@H](O[C@]2(CO)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1

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

InChI: InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-15(5-19,29-12)28-9-2-16(27,14(25)26)30-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -4.9