Molecule ID: 145712515

IUPAC Name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-(3-azaniumylpropoxy)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.

SMILES: CC(O)=N[C@H]1[C@H](OCCCN)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C29H50N2O22/c1-8(34)31-12-14(36)23(52-28-19(41)15(37)13(35)9(5-32)48-28)11(50-26(12)46-4-2-3-30)7-47-27-21(43)18(40)22(10(6-33)49-27)51-29-20(42)16(38)17(39)24(53-29)25(44)45/h9-24,26-29,32-33,35-43H,2-7,30H2,1H3,(H,31,34)(H,44,45)/t9-,10-,11-,12-,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24+,26-,27-,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 393.0 Ų
- LogP: -9.9