Molecule ID: 52921888

IUPAC Name: (5Z,8S,9E,11Z,13E,15S)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid

Description: The molecule is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).

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

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

InChI: InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.0