Molecule ID: 145712519

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

Description: The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.

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

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

InChI: InChI=1S/C27H46N2O21/c1-6(31)29-10-12(33)21(49-26-17(38)13(34)11(32)7(3-28)45-26)9(47-24(10)43-2)5-44-25-19(40)16(37)20(8(4-30)46-25)48-27-18(39)14(35)15(36)22(50-27)23(41)42/h7-22,24-27,30,32-40H,3-5,28H2,1-2H3,(H,29,31)(H,41,42)/t7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22+,24-,25-,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 373.0 Ų
- LogP: -9.6