Molecule ID: 25201373

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxylato-2,4,5-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid.

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

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

InChI: InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: -2.4