title: Single crystal structure of a mixed-chain triacylglycerol: 1,2-dipalmitoyl-3-acetyl-sn-glycerol.
abstract: The mixed chain triacylglycerol 1,2-dipalmitoyl-3-acetyl-sn-glycerol was synthesized and its crystal structure was determined to a final reliability factor (R) of 0.11. Two molecules are present in the monoclinic unit cell: space group P2(1); a = 5.375(1), b = 8.286(2), c = 42.96(1) A; beta = 93.30(2) degrees, V = 1910 A3, rho = 1.065 g/cm3, and mu = 5.7 cm-1. The structure is a trilayer: a bilayer of palmitate chains packed in the beta mode (T parallel) and an interdigitated monolayer of acetates. The glycerol backbone and acetate extend roughly linearly from the sn-1 chain. The sn-2 chain bends around the C-2 carbon to lie next to the sn-1 chain. Analysis of the torsion angles indicate that the glycerol conformation of 1,2-dipalmitoyl-3-acetyl-sn-glycerol is markedly different from single acid triacylglycerols and from 1,2-diacyl-sn-glycerols but very similar to 1,2-dimyristoyl-sn-glycero-3-phosphocholine.
authors.affiliation: National Chemical Laboratory for Industry, Kagaku Gijutsu Kenkyusho (Tsukuba Research Center), Ibaraki, Japan.
authors.forename: M
authors.initials: M
authors.lastname: Goto
authors.forename: D R
authors.initials: DR
authors.lastname: Kodali
authors.forename: D M
authors.initials: DM
authors.lastname: Small
authors.forename: K
authors.initials: K
authors.lastname: Honda
authors.forename: K
authors.initials: K
authors.lastname: Kozawa
authors.forename: T
authors.initials: T
authors.lastname: Uchida
mesh_terms: D003461:Crystallography; D008958:Models, Molecular; D008968:Molecular Conformation; D014280:Triglycerides
chemical_list: D014280:Triglycerides; C076499:1,2-dipalmitoyl-3-acetyl-sn-glycerol