Molecule ID: 45266804

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

Description: The molecule is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)O[C@H]1O

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

InChI: InChI=1S/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 352.0 Ų
- LogP: -6.8