Molecule ID: 129626632

IUPAC Name: (5Z,8Z,12E)-11-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid

Description: The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate.

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

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

InChI: InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17?,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 4.0