Molecule ID: 70678571

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion, a carboxylic acid anion and a heparosan D-glucuronic acid zwitterion. It is a conjugate base of a heparosan-N-sulfate D-glucuronic acid.

SMILES: O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/p-2/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -4.6