Text_based Search Input: Search: Name/CAS/Kegg/CQ_ID/Exp_NMR Pubchem_CID ChemIDplus_ID CHEBI_ID PDB_Component_ID Ambiguous (Only for "name" search) Batch Mode (Text) From File: Name Index:Separator: Tab Space Comma Semicolon Colon Show Results

Structure_based Search Input:As SMILES InChI FORMULA M.W. From File: Supported File Formats ExactSubstructureSimilarity% Stereochemistry Match Ignore Charge Criterion_2 AND OR NOT Input:As SMILES InChI FORMULA M.W. From File: ExactSubstructureSimilarity% Stereochemistry Match Ignore Charge Criterion_3 AND OR NOT Input:As SMILES InChI FORMULA M.W. From File: ExactSubstructureSimilarity% Stereochemistry Match Ignore Charge Criterion_4 AND OR NOT Input:As SMILES InChI FORMULA M.W. From File: ExactSubstructureSimilarity% Stereochemistry Match Ignore Charge Criterion_5 AND OR NOT Input:As SMILES InChI FORMULA M.W. From File: ExactSubstructureSimilarity% Stereochemistry Match Ignore Charge Criterion_6 AND OR NOT Input:As SMILES InChI FORMULA M.W. From File: ExactSubstructureSimilarity% Stereochemistry Match Ignore Charge Show Results

NMR_based Search # Input can be any combination of # chemical shift, C-multiplicity # and connectivity. e.g, # C=63.288, 72.348; H=3.399, 3.791 ==> Chemical shifts can be input in groups, using ',' as intra-group separator and ';' as inter-group separator if input in the same line. # C3=74.152, 72.348; C2=63.288 ==> Carbon multiplicity can be added(C=any; C0=CH4; C1=CH3; C2=CH2; C3=CH1; C4=CH0) # (C3=74.187, H=3.524) ==> Using '()' to add C-H Connectivity, an [1H,13C]-HSQC peak can be input like this. # [(C3=75.462, H=3.705)]:[(C3=94.802, H=5.22)] ==> Using '[()]:[()#()]' to add both C-C and C-H connectivity. # C=999; H=999 ==> '999' indicates an unknown chemical shift. Or From File: Data Set: Experimental_Data Empirical Calculation Quantum DFT Calculations Sample Condition: ANY D2O pD7.4 (273) D2O pD3.0 (1) D2O pD10.5 (7) D2O pD12.0 (1) D-Chloroform (2) Include labile_H Threshold: % H_tol: ppm C_tol: ppm N_tol: ppm P_tol: ppm Mixture Analysis Input chemical shift list: Format: Shift intensity(optional) #for 1D Shift1 shift2 intensity(optional) #for 2D Or From File: Supported File Formats:Bruker,Varian,NMRPipe... Spectral_Type: 1D-1H 1D-13C 2D-[1H,13C]-HSQC/HMQC 2D-[1H,13C]-HMBC 2D-[1H,1H]-TOCSY 2D-[1H,13C]-HSQC-TOCSY NMR Field Strength:(MHz) Show Results

MASS_based Search Input Mass: Note Tol(ppm): DATA_SET: Average_MW C12N14 C13N14 C12N15 C13N15 Actual/Neutral [M+H]+ [M-H]- [M+Na]+ [M+K]+ [M+NH4]+ Mixture Analysis Input Mass Data: Format: m/z m/z intensity #for MS/MS retention_time m/z intensity #for LC-MS Or From File: Supported File Formats:flat text,JCAMP-DX... Spectral_Type:LC-MSMS/MS m/z of Parent Ion:*9999 = unlimited Ionization Energy: ANY 10 eV 25 eV 70 eV Ionization Mode: ANY Negative Positive ShowResults

Miscellanea By Local MMC Order status: ANY Received at MMC On Order Not Ordered Choose Category: Whole database Arabidopsis Dicotyledons All Plants All species or Input Species: See species List Filter:withwithout None NMR_data KEGG_ID Pubchem_SID CAS ChemIDplus_ID Organism PDB Component Location Drug_Compound ShowResults

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