Molecule ID: 52921895

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

Description: The molecule is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has a role as a metabolite. It is an epoxy fatty acid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.

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

SELFIES: [C][C][C@H1][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]

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)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 3.6