Molecule ID: 129626679

IUPAC Name: (5S,6R,7E,9E,11Z,13E,15S)-15-hydroperoxy-5,6-dihydroxyicosa-7,9,11,13-tetraenoate

Description: The molecule is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid.

SMILES: CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-])OO

SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 3.8