数据库检索

The Human Metabolome Database (HMDB)
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body. 

Spectral Database for Organic Compounds (SDBS) 

SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.

The Small Molecule Pathway Database (SMPDB)

The Small Molecule Pathway Database (SMPDB) is an interactive, visual database containing more than 600 small molecule pathways found in humans. Nearly 70% of these pathways (>400) are not found in any other pathway database. 

DrugBank 
The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. 

The Yeast Metabolome Database (YMDB) 
The Yeast Metabolome Database (YMDB) is a manually curated database of small molecule metabolites found in or produced by Saccharomyces cerevisiae (also known as Baker’s yeast and Brewer’s yeast). 

Biological Magnetic Resonance Data Bank(BMRB) 
A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules. 

Kyoto Encyclopedia of Genes and Genomes(KEGG) 
KEGG is a database resource for understanding high-level functions and utilities of the biological system, such as the cell, the organism and the ecosystem, from molecular-level information, especially large-scale molecular datasets generated by genome sequencing and other high-throughput experimental technologies (See Release notes for new and updated features). 

LIPID Metabolites and Patways Strategy(LIPID MAPS) 
The LIPID MAPS infrastructure is a unique resource for the biomedical community. In addition to providing the largest database of lipid molecular structures, the lipid maps resource contains information on the lipid proteome, quantitative estimates of lipids in the human plasma, the first complete map of the macrophage lipidome, and a host of tools for lipid biology including mass spectrometry tools, structure tools and pathway tools. 

KNApSAcK 
A Comprehensive Species-Metabolite Relationship Database.The KNApSAcK package when installed in the user's computer provides tool for analyzing his/her own datasets of mass spectra that are prepared according to a particular format, as well as for retrieving information on metabolites by entering the name of a metabolite, the name of an organism, molecular weight or molecular formula. 

ChemSpider 
ChemSpider is a free chemical structure database providing fast text and structure search access to over 29 million structures from hundreds of data sources.