Molecule ID: 53244998

IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has a role as an epitope.

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](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)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][Ring2][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][#C][O]

InChI: InChI=1S/C19H32N2O15/c1-6(24)20-12-15(30)14(29)9(35-17(12)31)5-34-19(18(32)33)2-7(25)11(21-10(27)4-23)16(36-19)13(28)8(26)3-22/h7-9,11-17,22-23,25-26,28-31H,2-5H2,1H3,(H,20,24)(H,21,27)(H,32,33)/t7-,8+,9+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 285.0 Ų
- LogP: -6.3