The complete 1H [Additional file 1: Table S1] and 13C NMR [Additional file 1: Table S2] assignments of compound 2 and 3 are presented in Tables, provided as supporting material.
Furthermore, Aiello and co-authors, have recently synthesized and confirmed the structural assignments of compound aplidinone A (256) and reported the cytotoxicity and pro-apoptotic of a series of synthetic analogues of aplidinone A against kidney cancer 293T cells (IC50 8.7 µM) and human lung adenocarcinoma A549 (IC50 13 µM).
Manual assignment of compounds to compound classes might be possible for some few thousand compounds but is impossible for large compound databases or structure data files.
The assignment of compounds to a particular mechanism of action is important in the development and utilisation of (quantitative) structure activity relationships ((Q SARs) for ecotoxicity.
The automated assignment of compounds in databases, compound structure files or text documents to their related ontology classes is possible through the integration with a chemical structure search engine.
The limited availability of comprehensive data for Persistence, Bioaccumulation and Toxicity (PBT) of chemicals is a serious hindrance to the assignment of compounds to the categories of PBT and vPvB; REACH regulation requires authorization for the use of such chemicals, and additionally plans for safer alternatives.
Our use of COLMAR query for assignment of compounds present in multiple TOCSY spectra constitutes a proof-of-principle demonstration of how metabolomic analysis can be streamlined by integrating multi-2D statistical pattern recognition with informatics tools for compound assignment.
The chemical shift assignments of all compounds in the new database were done manually by the extraction of spectral information from BMRB, HMDB, and the literature.
Assignment of the compounds was done comparing the GC-MS profile and H spectra of reference compounds together with Biological Magnetic Resonance Data Bank http://www.bmrb.wisc.edu/metabolomics/ and wherever necessary, by spiking with appropriate internal standards.
Suitable resolution of spectra for signal assignment of both compounds in Figure 2 was achieved only in dilute conditions (3 4 mg/ml); more concentrated samples furnished unresolved spectra and time-dependent signal shifts.
