Mammalian Liver Metabolism
Mammalian Liver Metabolism database was created by LMC in collaboration with US EPA /ORD/NERL - NHEERL. Currently it is maintained by LMC.
Parent chemicals are defined with CAS, SMILES, IUPAC name and chemical name(s), while metabolites are described with SMILES and chemical name(s). For each parent chemical there is a metabolic map presenting the transformations leading to occurrence of the observed metabolites. In some cases additional intermediates are introduced in order to clarify the transition of metabolites from one to the next observed level. These intermediates are marked with special flags that denote that the metabolites are not observed during the experiment. Along with metabolic transformations each map is accompanied with wide range of supporting information - test species details, experimental conditions, sampling and processing methods, dosing information, etc.
The database contains 566 documented metabolic maps for 437 unique parent chemicals with observed biotransformation pathways of xenobiotic compounds in mammalian liver. Data were collected from 525 publications in scientific papers (like Drug Metab. Dispos., Xenobiotica, Chem. Res. Toxicol., etc.). Every map is accompanied with rich collection of chemical, transformation and experimental data. Test variations are represented as different treatment groups (studies) that show the influence of various experimental conditions on the occurrence of each metabolite. This results in more than 3,400 treatment groups, which can be categorized by various criteria, like by the type of study (in vivo vs. in vitro), by Phase I vs. Phase II metabolic transformations, by species (rat, human, etc.). Below are presented some statistics for distributions of studies:
- In vivo/in vitro - 37% in vivo, 63% in vitro
- Test organism - 50% rat, 33% human, 17% other (mouse, dog, monkey, rabbit, guinea pig)
- Phase I/Phase II - 89% Phase I, 33% Phase II
525 publications in scientific papers (like Drug Metab. Dispos., Xenobiotica, Chem. Res. Toxicol., etc.).