Molecule ID: 91849671

IUPAC Name: (2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is an oligosaccharide sulfate that is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc in which the hydroxy group at position 4 of the 2-acetamido-beta-D-galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide, an enol, a monocarboxylic acid and an oligosaccharide sulfate. It derives from a Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S.

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

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

InChI: InChI=1S/C14H21NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-5,7-9,11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,7+,8+,9-,11-,13-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 319.0 Ų
- LogP: -4.7