Molecule ID: 139291704

IUPAC Name: 3-[(2S)-3-[(1E,3E,5Z,8Z,10E,12R,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid

Description: The molecule is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.

SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\C1O[C@H]1CCC(=O)O

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

InChI: InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 4.1