Molecule ID: 122391335

IUPAC Name: (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoic acid

Description: The molecule is an icosanoid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHPETE(1-).

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

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

InChI: InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.2