Molecule ID: 122391333

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

Description: The molecule is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It derives from an arachidonate. It is a conjugate base of an 8(S),15(S)-DiHPETE.

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-1][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)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.7