Molecule ID: 52921887

IUPAC Name: (5S,6E,8Z,11Z,13E,15S)-5,15-dihydroperoxyicosa-6,8,11,13-tetraenoic acid

Description: The molecule is a bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has a role as a human blood serum metabolite, a human xenobiotic metabolite and a rat metabolite. It is a conjugate acid of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.

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

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

InChI: InChI=1S/C20H32O6/c1-2-3-9-13-18(25-23)14-10-7-5-4-6-8-11-15-19(26-24)16-12-17-20(21)22/h5-8,10-11,14-15,18-19,23-24H,2-4,9,12-13,16-17H2,1H3,(H,21,22)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.1