title: TOCCATA: a customized carbon total correlation spectroscopy NMR metabolomics database.
abstract: A customized metabolomics NMR database, TOCCATA, is introduced, which uses (13)C chemical shift information for the reliable identification of metabolites, their spin systems, and isomeric states. TOCCATA, whose information was derived from the BMRB and HMDB databases and the literature, currently contains 463 compounds and 801 spin systems, and it can be used through a publicly accessible web server. TOCCATA allows the identification of metabolites in the submillimolar concentration range from (13)C-(13)C total correlation spectroscopy experiments of complex mixtures, which is demonstrated for an Escherichia coli cell lysate, a carbohydrate mixture, and an amino acid mixture, all of which were uniformly (13)C-labeled.
authors.affiliation: Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, United States.
authors.forename: Kerem
authors.initials: K
authors.lastname: Bingol
authors.forename: Fengli
authors.initials: F
authors.lastname: Zhang
authors.forename: Lei
authors.initials: L
authors.lastname: Bruschweiler-Li
authors.forename: Rafael
authors.initials: R
authors.lastname: Brüschweiler
mesh_terms: D050260:Carbohydrate Metabolism; D002244:Carbon / Q000737:chemistry*; D016208:Databases, Factual; D004926:Escherichia coli / Q000378:metabolism; D020407:Internet; D009682:Magnetic Resonance Spectroscopy; D055432:Metabolomics / Q000379:methods*
chemical_list: D002244:Carbon