Molecule ID: 70698323

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C37H62N2O28/c1-9-19(48)23(52)24(53)34(59-9)64-29-18(39-11(3)45)33(65-30-21(50)14(6-41)60-32(56)25(30)54)62-16(8-43)27(29)63-35-26(55)31(22(51)15(7-42)61-35)67-37(36(57)58)4-12(46)17(38-10(2)44)28(66-37)20(49)13(47)5-40/h9,12-35,40-43,46-56H,4-8H2,1-3H3,(H,38,44)(H,39,45)(H,57,58)/t9-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,37-/m0/s1

Molecular Properties:
- Polar Surface Area: 482.0 Ų
- LogP: -9.9