Molecule ID: 45480556

IUPAC Name: (2R,3S,4S,5S,6R)-4-[(2S,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides.

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

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

InChI: InChI=1S/C16H26O16/c17-2-5(20)9-7(22)4(19)1-15(30-9,13(25)26)31-11-8(23)10(6(21)3-18)32-16(29,12(11)24)14(27)28/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8+,9-,10-,11+,12+,15+,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: -5.1