Molecule ID: 126456478

IUPAC Name: (2S,3S,4S,5R,6S)-6-[(6Z,9R,10E,12E,14Z,16S)-19-carboxylato-9,16-dihydroxynonadeca-6,10,12,14-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide).

SMILES: O=C([O-])CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C26H38O12/c27-17(12-7-4-5-8-13-18(28)14-10-15-19(29)30)11-6-2-1-3-9-16-20(31)37-26-23(34)21(32)22(33)24(38-26)25(35)36/h2,4-8,12-13,17-18,21-24,26-28,32-34H,1,3,9-11,14-16H2,(H,29,30)(H,35,36)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-,21+,22+,23-,24+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: 2.1