Handbook of phytochemical constituents of GRAS herbs and other economic plants. Unless otherwise noted all references are to Duke, James A. Duke's Phytochemical and Enthnobotantical Databases. The Plant List contains 642 plant families and 17,020 plant genera. Of these 350,699 are accepted species names.
The Plant List includes 1,064,035 scientific plant names of species rank. Indexing world known species (include their number) 3.
The data are in Bruker format (fid, acqus for 1D and ser acqus, acqu2s for 2D). Possibly the most useful is the Spectral Database for Instructors, which has a small database of 1H, 13C and 2D spectra available for download. Site where you can access raw 1H NMR data. A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 6.
The MMCD search engine supports versatile data mining and allows users to make individual or bulk queries on the basis of experimental NMR and/or MS data plus other criteria.
Each metabolite entry in the MMCD is supported by information in an average of 50 separate data fields, which provide the chemical formula, names and synonyms, structure, physical and chemical properties, NMR and MS data on pure compounds under defined conditions where available, NMR chemical shifts determined by empirical and/or theoretical approaches, calculated isotopomer masses, information on the presence of the metabolite in different biological species, and extensive links to images, references, and other public databases, such as the Kyoto Encyclopedia of Genes and Genomes (KEGG) and PubChem. MMCD currently serves as a hub for information on small molecules of biological interest gathered from electronic databases and the scientific literature. The goal of the Madison-Qingdao Metabolomics Consortium Database (MMCD) has been to support high-throughput NMR and MS approaches to the identification and quantification of metabolites present in biological samples. Madison-Qingdao Metabolomics Consortium Database: This database, which is maintained by the National Magnetic Resonance Facility at Madison, is a resource for metabolomics research based on nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS).
PHEROBASE: Pherobase je besplatna baza podataka feromona i signalnih spojeva koja sadrži informacije o spektru masa (MS), Kovats-evom indeksu zadržavanja (više od 12000 spojeva), NMR-u, sintezi, kemijskoj formuli, 2D i 3D kemijskoj strukturi većine od uključenih spojeva. SDBS: SDBS baza spektara sadrži spektre preko 34000 spojeva: EI-MS)- 24700 spekatra FT-IR - 52500 spektara, 1H NMR - 15400 spektara, 13C NMR - 13600 spekatra, Raman - 3500 spekatra, i ESR - 2000 spektara. NIST Chemistry Webbook : NIST baza spektara sadrži kemijska i fizička svojstva preko 40000 spojeva.