Molecule ID: 122164846

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

Description: The molecule is a leukotriene that is leukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20,20-trihydroxyleukotriene B4(1-).

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

SELFIES: [O][=C][Branch1][C][O][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][Branch1][C][O][O]

InChI: InChI=1S/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 1.3