• • home
  • search
• • ms analysis
    • library search
    • prediction
  • GoBioSpace
• • profile data
    • search
    • species
  • decision trees
  • data entities
    • analytes
    • metabolites
    • reference substances
    • chromatograms
  • web services
  • download
• • blog
  • thanks to
  • publications
  • imprint
  • privacy policy
  • contact
  • help

The GMD web site use latest HTML5 features! This message indicates backward compatibility problems in GMD's mass spectra, chemical compound structure and metabolite profile visualizations. As your browser does not support the HTML5 <canvas> element, please consider to upgrade to a HTML5 ready web browser, including Microsoft Internet Explorer, Mozilla Firefox, Apple Safari, Google Chrome and Opera, to fully enjoy GMD's functionalities!

text search

Enter your search string. Drop-down compound lists reflect GMD inventory. Search can be performed on different information types as listed below (Examples). Search returns score-sorted hits. For frequent use, you can add the GMD to your browser's list of OpenSearch providers.

This are the search results.

There are currently no search results in this table or the session timed out.

posting data!

 Functional Group Search Label

To find compounds within the GMD based on functional groups automatically extracted by the matchmol/checkmol program, please move the functional groups from the listbox of all functional groups in the middle into either the included listbox (if including the functional group) or into the excluded listbox (if excluding the functional group).

included functional groups

groups available for filtering fg_1_2_aminoalcohol fg_1_2_diol fg_1_2_diphenol fg_acetal fg_acyl_bromide fg_acyl_chloride fg_acyl_cyanide fg_acyl_fluoride fg_acyl_halide fg_acyl_iodide fg_alcohol fg_aldehyde fg_alkene fg_alkyl_bromide fg_alkyl_chloride fg_alkyl_fluoride fg_alkyl_halide fg_alkyl_iodide fg_alkylarylether fg_alkylthiol fg_alkyne fg_alpha_aminoacid fg_alpha_hydroxyacid fg_aminal fg_amine fg_anion fg_aromatic fg_aryl_bromide fg_aryl_chloride fg_aryl_fluoride fg_aryl_halide fg_aryl_iodide fg_arylthiol fg_azide fg_azo_compound fg_boronic_acid fg_boronic_acid_deriv fg_boronic_acid_ester fg_carbamic_acid fg_carbamic_acid_deriv fg_carbamic_acid_ester fg_carbamic_acid_halide fg_carbodiimide fg_carbonic_acid_deriv fg_carbonic_acid_diester fg_carbonic_acid_ester_halide fg_carbonic_acid_monoester fg_carbonyl fg_carbonyl_hydrate fg_carboxylic_acid fg_carboxylic_acid_amide fg_carboxylic_acid_amide_acetal fg_carboxylic_acid_amidine fg_carboxylic_acid_amidrazone fg_carboxylic_acid_anhydride fg_carboxylic_acid_azide fg_carboxylic_acid_deriv fg_carboxylic_acid_ester fg_carboxylic_acid_hydrazide fg_carboxylic_acid_imide fg_carboxylic_acid_orthoester fg_carboxylic_acid_prim_amide fg_carboxylic_acid_salt fg_carboxylic_acid_sec_amide fg_carboxylic_acid_subst_imide fg_carboxylic_acid_tert_amide fg_carboxylic_acid_unsubst_imide fg_cation fg_co2_deriv fg_cyanate fg_dialkylether fg_diarylether fg_diazonium_salt fg_disulfide fg_enamine fg_enediol fg_enol fg_enolether fg_ether fg_guanidine fg_halogen_deriv fg_hemiacetal fg_hemiaminal fg_heterocycle fg_hydrazine fg_hydrazone fg_hydroperoxide fg_hydroxamic_acid fg_hydroxy fg_hydroxylamine fg_imido_ester fg_imido_thioester fg_imidoyl_halide fg_imine fg_iminohetarene fg_isocyanate fg_isonitrile fg_isothiocyanate fg_isothiourea fg_isourea fg_ketene fg_ketene_acetal_deriv fg_ketone fg_lactam fg_lactone fg_n_oxide fg_nitrate fg_nitrile fg_nitrite fg_nitro_compound fg_nitroso_compound fg_organolithium fg_organomagnesium fg_organometallic fg_orthocarboxylic_acid_deriv fg_oxime fg_oxime_ether fg_oxohetarene fg_peroxide fg_phenol fg_phosphine fg_phosphinoxide fg_phosphonic_acid fg_phosphonic_acid_deriv fg_phosphonic_acid_ester fg_phosphoric_acid fg_phosphoric_acid_amide fg_phosphoric_acid_deriv fg_phosphoric_acid_ester fg_phosphoric_acid_halide fg_prim_alcohol fg_prim_aliph_amine fg_prim_amine fg_prim_arom_amine fg_quart_ammonium fg_sec_alcohol fg_sec_aliph_amine fg_sec_amine fg_sec_arom_amine fg_sec_mixed_amine fg_semicarbazide fg_semicarbazone fg_sulfenic_acid fg_sulfenic_acid_amide fg_sulfenic_acid_deriv fg_sulfenic_acid_ester fg_sulfenic_acid_halide fg_sulfinic_acid fg_sulfinic_acid_amide fg_sulfinic_acid_deriv fg_sulfinic_acid_ester fg_sulfinic_acid_halide fg_sulfonamide fg_sulfone fg_sulfonic_acid fg_sulfonic_acid_deriv fg_sulfonic_acid_ester fg_sulfonyl_halide fg_sulfoxide fg_sulfuric_acid fg_sulfuric_acid_amide fg_sulfuric_acid_amide_ester fg_sulfuric_acid_deriv fg_sulfuric_acid_diamide fg_sulfuric_acid_diester fg_sulfuric_acid_monoester fg_sulfuryl_halide fg_tert_alcohol fg_tert_aliph_amine fg_tert_amine fg_tert_arom_amine fg_tert_mixed_amine fg_thioacetal fg_thioaldehyde fg_thiocarbamic_acid fg_thiocarbamic_acid_deriv fg_thiocarbamic_acid_ester fg_thiocarbamic_acid_halide fg_thiocarbonic_acid_deriv fg_thiocarbonic_acid_diester fg_thiocarbonic_acid_ester_halide fg_thiocarbonic_acid_monoester fg_thiocarbonyl fg_thiocarboxylic_acid fg_thiocarboxylic_acid_amide fg_thiocarboxylic_acid_deriv fg_thiocarboxylic_acid_ester fg_thiocyanate fg_thioether fg_thiohemiaminal fg_thioketone fg_thiol fg_thiolactam fg_thiolactone fg_thiophosphoric_acid fg_thiophosphoric_acid_amide fg_thiophosphoric_acid_deriv fg_thiophosphoric_acid_ester fg_thiophosphoric_acid_halide fg_thiosemicarbazide fg_thiosemicarbazone fg_thiourea fg_thioxohetarene fg_urea

excluded functional groups

 Examples Label

search for...

• compound Alanine
• CAS 338-69-2
• KEGG number C00133
• synonym Propanoic acid, 2-amino-
• molecular mass 89.093
• molecular mass 89
• sum formula C3H7NO2
• InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
• InChIKey QNAYBMKLOCPYGJ-UWTATZPHSA-N