Molecule ID: 45480562

IUPAC Name: (2S,3R)-2-[[(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-3,5-dihydroxyoxane-2-carbonyl]amino]-3-hydroxybutanoic acid

Description: The molecule is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has a role as an epitope. It is an amino disaccharide and a L-threonine derivative.

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

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

InChI: InChI=1S/C20H32N2O15/c1-5(24)9(18(31)32)22-17(30)16-12(28)15(34-7(3)26)13(29)20(37-16)36-14-10(21-6(2)25)19(33)35-8(4-23)11(14)27/h5,8-16,19-20,23-24,27-29,33H,4H2,1-3H3,(H,21,25)(H,22,30)(H,31,32)/t5-,8-,9+,10-,11+,12-,13-,14-,15+,16+,19-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 271.0 Ų
- LogP: -4.2