Molecule ID: 56937282

IUPAC Name: [(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

Description: The molecule is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.

SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]

InChI: InChI=1S/C53H88O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h7,10,16-17,19-20,23-25,27-29,34,37,50H,4-6,8-9,11-15,18,21-22,26,30-33,35-36,38-49H2,1-3H3/b10-7-,19-16-,20-17-,25-23-,27-24-,29-28-,37-34-/t50-/m1/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 17.7