Molecule ID: 440038

IUPAC Name: (4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid.

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

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

InChI: InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: -5.4