Molecule ID: 9544011

IUPAC Name: [(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

Description: The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.

SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][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][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h21,24-26,50H,4-20,22-23,27-49H2,1-3H3/b24-21-,26-25-/t50-/m1/s1

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