Molecule ID: 102571797

IUPAC Name: (5Z,8Z,10E,12S,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoate

Description: The molecule is a 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a 12-HPEPE(1-) and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12(S)-HpEPE.

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

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

InChI: InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 5.2