Molecule ID: 13832708

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position It has a role as an epitope.

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

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

InChI: InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15?,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: -5.1