●　PubChem - the most important small molecule database (compounds, substances, assays)

●　Chemical Lookup Service - the largest collection (30 million) of small molecules

●　KEGG database - the metabolite and pathway database

●　Pathguide - pathway database collection

●　Chemspider - search service for small molecules and property data (with programmers API)

●　KNApSAcK - Species-Metabolite Relationship Database from NAIST (Kanaya Lab) and RIKEN

●　NMR prediction - NMRPredict software from Modgraph

●　NMRShiftDB - largest open NMR data spectral collection (25k experimental spectra)

●　CSearchlite - free database of CNMR shift predictions (23 million unique structures from PubChem)

●　MMCD - Madison Metabolomics Consortium Database (MMCD) - largest

collection of experimental 1H, 13C and 2D NMR raw spectra

●　SetupX - LIMS system storing meta-data and annotated GC-MS results from Fiehn Laboratory

●　Mass Spectrum Interpreter - a free tool from NIST for MS fragment annotation and the NIST MS Search

●　NIST05, Wiley, Palisade electron impact mass spectral databases + retention indices (NIST05)

●　SetupX - Open Repository of GC-MS experiments from Fiehnlab, annotated and assigned metabolomic

profiling rawdata from 1600 public GC-MS samples can be downloaded [content-1] [species]

●　MassBase - Download for 2500 GC-MS samples and standards from KAZUSA

●　MetWare DB - from Metware Biotechnology Co., Ltd.

●　Metlin DB - from Scripps

●　MassBank DB - from the Japanese metabolomics initiative

●　MassFrontier - spectral tree MS/MS + CID collection

●　HMDB - Human Metabolome DB with multiple search interfaces

(adducts, accurate masses)

●　MassBank - Large curated repository of MS1 and MS/MS spectra

(ESI, MALDI, APCI)

●　LipidBlast - the largest freely available in-silico MS/MS spectral

database for lipid identification