Molecule ID: 102521012

IUPAC Name: 1,3-dihydroxypropan-2-yl (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

Description: The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from an 11,12-EET.

SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)OC(CO)CO

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

InChI: InChI=1S/C23H38O5/c1-2-3-4-5-9-12-15-21-22(28-21)16-13-10-7-6-8-11-14-17-23(26)27-20(18-24)19-25/h6,8-10,12-13,20-22,24-25H,2-5,7,11,14-19H2,1H3/b8-6-,12-9-,13-10-

Molecular Properties:
- Polar Surface Area: 79.3 Ų
- LogP: 4.4