Molecule ID: 121232716

IUPAC Name: [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

Description: The molecule is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

SELFIES: [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][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3/b11-10-,14-13-/t50-/m1/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 20.8