Molecule ID: 122164882

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

Description: The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).

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][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)/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 2.5