Molecule ID: 134692041

IUPAC Name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxylato-4,5,6-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 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3. It is a carbohydrate acid anion, a dicarboxylic acid dianion and a digalacturonate. It is a conjugate base of an alpha-D-GalpA-(1->4)-D-GalpA.

SMILES: O=C([O-])[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)[O-])[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][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1][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(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/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: -2.9