ChEBI R50

Chemical Entities of Biological Interest (ChEBI) is a free dictionary of molecular entities focused on ‘small’ chemical compounds. The term ???molecular entity??™ refers to any constitutionally or isotopically distinct atom, conformer, ion, ion pair, molecule, radical ion, complex, radical, etc., identifiable as a separately distinguishable entity.The molecular entities in question are either products of nature or synthetic products used to intervene in the processes of living organisms.ChEBI encompasses an ontological classification, whereby the relationships between molecular entities or classes of entities and their parents and/or children are specified.ChEBI uses nomenclature, symbolism and terminology endorsed by the following international scientific bodies:· International Union of Pure and Applied Chemistry (IUPAC)· Nomenclature Committee of the International Union of Biochemistry and Molecular Biology (NC-IUBMB)Molecules directly encoded by the genome (e.g. nucleic acids, proteins and peptides derived from proteins by cleavage) are not as a rule included in ChEBI.In order to create ChEBI, data from a number of sources were incorporated and subjected to merging procedures to eliminate redundancy. No data from external sources have been in any way altered but the data have been enriched by information from manual annotation.Two of the main sources from which the data are drawn are:· IntEnz – the Integrated relational Enzyme database of the EBI. IntEnz is the master copy of the Enzyme Nomenclature, the recommendations of the NC-IUBMB on the Nomenclature and Classification of Enzyme-Catalysed Reactions.· KEGG COMPOUND – One part of the Kyoto Encyclopedia of Genes and Genomes LIGAND database, COMPOUND is a collection of biochemical compound structures.ChEBI shows the following data fields:· ChEBI Identifer – the unique identifer· ChEBI Name – the name recommended for use in biological databases· ChEBI ASCII Name – the ChEBI name with any special characters rendered in ASCII format· Structure – graphical representation(s) of a molecular structure and associated molfile(s), IUPAC International Chemical Identifier (InChI) and SMILES strings· Formula – Molecular formula· Charge· Mass· ChEBI Ontology: parents and children and an option of a tree view of the position of the entry within the ChEBI Ontology· IUPAC Name – name(s) generated according to recommendations of IUPAC· INN – International Nonproprietary Name, also known as generic name, assigned by the World Health Organization (WHO)· Synonyms – other names together with an indication of their source· Brand Name – a trade or proprietary name· Database Links – manually curated cross-references to other non-proprietary databases· Registry Number – CAS Registry Number, Beilstein Registry Number, Gmelin Registry Number (if available)NOTE: ChEBI is licensed and provided under the terms of the Artistic License.
Ссылка: ftp://ftp.ebi.a..ses/chebi/Flat_file_tab_delimited/reference.tsv.zip