Molecule ID: 71668396

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

Description: The molecule is a trienoic fatty acid consisting of (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid having additional (7R)-hydroxy- and (5S,6S)-epoxy groups. It is an epoxy fatty acid, a hydroxy fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and an icosanoid. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate.

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

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

InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 4.4