Molecule ID: 121232717

IUPAC Name: [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

Description: The molecule is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl 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, a triacylglycerol 53:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.

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

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][=Branch2][C][O][C][=Branch1][C][=O][C][C][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][C][C][C]

InChI: InChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1

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