Molecule ID: 6857344

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

Description: The molecule is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).

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][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][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)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: -3.6