Molecule ID: 56927979

IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(sulfooxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4O)O[C@@H]3COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C34H58N2O35S3/c1-8(39)35-15-21(45)27(14(7-62-74(57,58)59)66-31(15)70-28-18(42)10(3-37)63-30(50)24(28)48)69-34-25(49)29(19(43)11(4-38)64-34)71-32-16(36-9(2)40)20(44)26(13(67-32)6-61-73(54,55)56)68-33-23(47)22(46)17(41)12(65-33)5-60-72(51,52)53/h10-34,37-38,41-50H,3-7H2,1-2H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1

Molecular Properties:
- Polar Surface Area: 600.0 Ų
- LogP: -11.8