Molecule ID: 49792041

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.

SMILES: N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N)[C@@H](O)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 481.0 Ų
- LogP: -15.2