Molecule ID: 56927811

IUPAC Name: (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.

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

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

InChI: InChI=1S/C22H36N2O23S2/c1-5(27)23-9-11(29)14(46-48(35,36)37)7(3-25)42-21(9)44-17-12(30)13(31)22(45-18(17)19(32)33)43-16-10(24-6(2)28)20(34)41-8(4-26)15(16)47-49(38,39)40/h7-18,20-22,25-26,29-31,34H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,32,33)(H,35,36,37)(H,38,39,40)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+,20?,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 407.0 Ų
- LogP: -8.0