Molecule ID: 53239696

IUPAC Name: (4S,5R,6R)-5-acetamido-6-formyl-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. It is a diketoaldonic acid derivative and an aldehyde. It derives from a N-acetylneuraminic acid.

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

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

InChI: InChI=1S/C9H13NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h3,5-7,13,16H,2H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: -2.0