Molecule ID: 11047747

IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(4-carboxybutanoylamino)-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.

SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CN=C(O)CCCC(=O)O)OC(C(=O)O)=C[C@@H]1O

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

InChI: InChI=1S/C16H24N2O10/c1-7(19)18-13-8(20)5-10(16(26)27)28-15(13)14(25)9(21)6-17-11(22)3-2-4-12(23)24/h5,8-9,13-15,20-21,25H,2-4,6H2,1H3,(H,17,22)(H,18,19)(H,23,24)(H,26,27)/t8-,9+,13+,14+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: -2.7