Molecule ID: 122391334

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

Description: The molecule is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE.

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-1][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)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.9