Molecule ID: 56927901

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-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway.

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](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)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][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][P][O][C@@H1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][Ring2][Ring1][=C][O][O][C@@H1][Ring2][Ring2][Branch2][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][Branch1][=Branch2][O]

InChI: InChI=1S/C31H51NO29S/c1-6(36)32-11-15(40)21(61-62(49,50)51)9(4-35)55-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-14(39)8(3-34)54-31(20(23)45)58-22-13(38)7(2-33)53-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,27-,28+,29-,30+,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 484.0 Ų
- LogP: -10.1