Molecule ID: 118797929

IUPAC Name: (5S,6E,8Z,11Z,13E,15S)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoate

Description: The molecule is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE.

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

SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 4.7