Molecule ID: 122164881

IUPAC Name: (5S,6Z,8E,10E,14Z)-5,20-dihydroxy-12-oxoicosa-6,8,10,14-tetraenoate

Description: The molecule is a leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-20-hydroxyleukotriene B4.

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

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

InChI: InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 3.1