Molecule ID: 46878600

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

Description: The molecule is the dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is a dicarboxylic acid dianion and a carbohydrate acid anion. It is a conjugate base of a 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid.

SMILES: O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)[O-])O1

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

InChI: InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: -2.3