Molecule ID: 122198255

IUPAC Name: 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate

Description: The molecule is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.

SMILES: CCC(O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-]

SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][O][C@H1][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17?,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.9 Ų
- LogP: 4.2