Molecule ID: 9544155

IUPAC Name: [(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

Description: The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)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][#Branch1][C][O][C][=Branch1][C][=O][C][C][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][C][C][C]

InChI: InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,53H,4-15,17-18,20-23,30-52H2,1-3H3/b19-16-,27-24-,28-25-,29-26-/t53-/m1/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 21.2