Molecule ID: 135563668

IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O

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

InChI: InChI=1S/C58H94N2O48/c1-14(67)59-27-41(100-49-28(60-15(2)68)42(35(81)22(9-63)98-49)101-50-40(86)47(36(82)23(10-64)99-50)108-58(54(94)95)6-19(72)30(76)44(106-58)34(80)21(74)8-62)39(85)26(97-48(27)87)13-96-55(51(88)89)3-16(69)31(77)45(104-55)37(83)24(11-65)103-57(53(92)93)5-18(71)32(78)46(107-57)38(84)25(12-66)102-56(52(90)91)4-17(70)29(75)43(105-56)33(79)20(73)7-61/h16-50,61-66,69-87H,3-13H2,1-2H3,(H,59,67)(H,60,68)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48?,49+,50-,55+,56+,57+,58-/m0/s1

Molecular Properties:
- Polar Surface Area: 833.0 Ų
- LogP: -16.2