Molecule ID: 122391223

IUPAC Name: (2S)-N-[(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-4-hydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4-hydroxy-5-methoxy-2-methyloxan-3-yl]-2,4-dihydroxybutanamide

Description: The molecule is an amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa (PDB entry: 1F4Y). It has a role as an epitope. It is a methyl glycoside and an amino disaccharide. It derives from an alpha-D-mannose.

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

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

InChI: InChI=1S/C22H40N2O13/c1-9-14(24-20(32)12(28)6-8-26)16(30)18(21(34-4)35-9)37-22-17(33-3)15(29)13(10(2)36-22)23-19(31)11(27)5-7-25/h9-18,21-22,25-30H,5-8H2,1-4H3,(H,23,31)(H,24,32)/t9-,10-,11+,12+,13-,14-,15+,16+,17+,18+,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -4.0