Molecule ID: 121232714

IUPAC Name: [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

Description: The molecule is a triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl 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 50:1.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)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][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/C53H100O6/c1-5-7-9-11-13-15-17-19-20-21-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-24-18-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-22-23-27-31-35-39-43-49(3)4/h19-20,49-50H,5-18,21-48H2,1-4H3/b20-19-/t50-/m0/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 21.8