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A Model for Micellar Aggregates of a Bile Salt: Crystal Structure of Sodium Taurodeoxycholate Monohydrate

A Model for Micellar Aggregates of a Bile Salt: Crystal Structure of Sodium Taurodeoxycholate Monohydrate

A R Campanelli, S Candeloro De Sanctis, E Giglio, L Scaramuzza

J Lipid Res. 1987 May;28(5):483-9.

PMID: 3598393

Abstract:

Crystals of sodium taurodeoxycholate monohydrate, NaC26H44NO6S X H2O, are trigonal, space group P3(1), with a = 18.393(1), c = 7.097(1)A, V = 2079.3(5)A3, and Z = 3. The structure was solved by direct methods and Fourier techniques and refined by full-matrix least-squares calculations. The final R index is 0.051. The side chair of the anion displays an approximate folded-back conformation. The cyclopentane ring assumes an intermediate conformation between the half-chain and the beta-envelope. The sodium ion shows a distorted octahedral coordination with six oxygen atoms, giving rise to ion-ion and ion-dipole interactions. The molecules form helices, characterized by threefold screw axes, with a radius of about 16 A. The helices are packed in such a way as to be embedded in each other as cog-wheels. The helix found in this crystal structure will be used as a model and checked in the study of the micellar solutions of sodium taurodeoxycholate, following the same strategy satisfactorily employed in the case of sodium deoxycholate.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP145224926	Sodium deoxycholate monohydrate		145224-92-6	Price

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