data_bmse000262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000262 _Entry.Title 3_4_Hydroxyphenyl_pyruvate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000262 _Entry.BMRB_internal_directory_name 3_4_Hydroxyphenyl_pyruvate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000262 2 Ian Lewis ? bmse000262 3 Mark Anderson E. bmse000262 4 John Markley L. bmse000262 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000262 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000262 2 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000262 3 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000262 4 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000262 5 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000262 6 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000262 7 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000262 8 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000262 9 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000262 10 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000262 11 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000262 12 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000262 13 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000262 14 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000262 15 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000262 16 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000262 17 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000262 18 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165068 to database loop' bmse000262 19 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000262 20 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000262 21 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000262 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000262 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000262 1 2 T. Barrett T. ? bmse000262 1 3 D. Benson D. A. bmse000262 1 4 S. Bryant S. H. bmse000262 1 5 K. Canese K. ? bmse000262 1 6 V. Chetvenin V. ? bmse000262 1 7 D. Church D. M. bmse000262 1 8 M. DiCuccio M. ? bmse000262 1 9 R. Edgar R. ? bmse000262 1 10 S. Federhen S. ? bmse000262 1 11 L. Geer L. Y. bmse000262 1 12 W. Helmberg W. ? bmse000262 1 13 Y. Kapustin Y. ? bmse000262 1 14 D. Kenton D. L. bmse000262 1 15 O. Khovayko O. ? bmse000262 1 16 D. Lipman D. J. bmse000262 1 17 T. Madden T. L. bmse000262 1 18 D. Maglott D. R. bmse000262 1 19 J. Ostell J. ? bmse000262 1 20 K. Pruitt K. D. bmse000262 1 21 G. Schuler G. D. bmse000262 1 22 L. Schriml L. M. bmse000262 1 23 E. Sequeira E. ? bmse000262 1 24 S. Sherry S. T. bmse000262 1 25 K. Sirotkin K. ? bmse000262 1 26 A. Souvorov A. ? bmse000262 1 27 G. Starchenko G. ? bmse000262 1 28 T. Suzek T. O. bmse000262 1 29 R. Tatusov R. ? bmse000262 1 30 T. Tatusova T. A. bmse000262 1 31 L. Bagner L. ? bmse000262 1 32 E. Yaschenko E. ? bmse000262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000262 _Assembly.ID 1 _Assembly.Name 3-(4-Hydroxyphenyl)pyruvate _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 3_4_Hydroxyphenyl_pyruvate 1 $3_4_Hydroxyphenyl_pyruvate yes native no no bmse000262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3_4_Hydroxyphenyl_pyruvate _Entity.Sf_category entity _Entity.Sf_framecode 3_4_Hydroxyphenyl_pyruvate _Entity.Entry_ID bmse000262 _Entity.ID 1 _Entity.Name 3-(4-Hydroxyphenyl)pyruvate _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000262 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000262 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $3_4_Hydroxyphenyl_pyruvate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000262 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000262 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $3_4_Hydroxyphenyl_pyruvate 'chemical synthesis' bmse000262 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000262 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-(4-Hydroxyphenyl)pyruvate _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H8 O4' _Chem_comp.Formula_weight 180.1574200000 _Chem_comp.Formula_mono_iso_wt_nat 180.042258745 _Chem_comp.Formula_mono_iso_wt_13C 189.072452285 _Chem_comp.Formula_mono_iso_wt_15N 180.042258745 _Chem_comp.Formula_mono_iso_wt_13C_15N 189.072452285 _Chem_comp.Image_file_name bmse000262.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000262.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Benzenepropanoic acid, 4-hydroxy-alpha-oxo- (9CI)' synonym bmse000262 1 '3-(4-Hydroxyphenyl)pyruvic acid' synonym bmse000262 1 '4-Hydroxyphenylpyruvic acid' synonym bmse000262 1 Testacid synonym bmse000262 1 'Pyruvic acid, p-hydroxyphenyl-' synonym bmse000262 1 '4-Hydroxy alpha-oxobenzenepropanoic acid' synonym bmse000262 1 '3-(p-Hydroxyphenyl)pyruvic acid' synonym bmse000262 1 3-(4-Hydroxyphenyl)pyruvate synonym bmse000262 1 'p-Hydroxyphenylpyruvic acid' synonym bmse000262 1 4-Hydroxyphenylpyruvate synonym bmse000262 1 Testacide synonym bmse000262 1 '(P-HYDROXYPHENYL)PYRUVIC ACID' synonym bmse000262 1 '3-(p-Hydroxyphenyl)-2-oxopropanoic acid' synonym bmse000262 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHI na na bmse000262 1 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHI ALATIS 3.003 bmse000262 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '3-(4-hydroxyphenyl)-2-oxo-propanoic acid' IUPAC bmse000262 1 '3-(4-hydroxyphenyl)-2-oxo-propanoic acid' IUPAC_TRADITIONAL bmse000262 1 '3-(4-hydroxyphenyl)-2-oxo-propanoic acid' IUPAC_OPENEYE bmse000262 1 '3-(4-hydroxyphenyl)-2-oxo-propanoic acid' IUPAC_CAS bmse000262 1 '3-(4-hydroxyphenyl)-2-oxo-propanoic acid' IUPAC_SYSTEMATIC bmse000262 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=CC=C1CC(=O)C(=O)O)O bmse000262 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O12 O 4.5981 2.8450 1 bmse000262 1 O10 O 2.8660 -3.1550 2 bmse000262 1 O13 O 2.8660 2.8450 3 bmse000262 1 O11 O 4.5981 0.8450 4 bmse000262 1 C5 C 2.8660 0.8450 5 bmse000262 1 C9 C 3.7321 2.3450 6 bmse000262 1 C8 C 3.7321 1.3450 7 bmse000262 1 C7 C 2.8660 -2.1550 8 bmse000262 1 C6 C 2.8660 -0.1550 9 bmse000262 1 C4 C 2.0000 -1.6550 10 bmse000262 1 C3 C 3.7321 -1.6550 11 bmse000262 1 C1 C 3.7321 -0.6550 12 bmse000262 1 C2 C 2.0000 -0.6550 13 bmse000262 1 H21 H 4.5981 3.4650 14 bmse000262 1 H20 H 2.3291 -3.4650 15 bmse000262 1 H18 H 2.6540 1.4276 16 bmse000262 1 H19 H 2.2554 0.7373 17 bmse000262 1 H17 H 1.4631 -1.9650 18 bmse000262 1 H16 H 4.2690 -1.9650 19 bmse000262 1 H15 H 1.4631 -0.3450 20 bmse000262 1 H14 H 4.2690 -0.3450 21 bmse000262 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O12 O1 BMRB bmse000262 1 O10 O2 BMRB bmse000262 1 O13 O3 BMRB bmse000262 1 O11 O4 BMRB bmse000262 1 C5 C5 BMRB bmse000262 1 C9 C6 BMRB bmse000262 1 C8 C7 BMRB bmse000262 1 C7 C8 BMRB bmse000262 1 C6 C9 BMRB bmse000262 1 C4 C10 BMRB bmse000262 1 C3 C11 BMRB bmse000262 1 C1 C12 BMRB bmse000262 1 C2 C13 BMRB bmse000262 1 H21 H14 BMRB bmse000262 1 H20 H15 BMRB bmse000262 1 H18 H16 BMRB bmse000262 1 H19 H17 BMRB bmse000262 1 H17 H18 BMRB bmse000262 1 H16 H19 BMRB bmse000262 1 H15 H20 BMRB bmse000262 1 H14 H21 BMRB bmse000262 1 O12 O12 ALATIS bmse000262 1 O10 O10 ALATIS bmse000262 1 O13 O13 ALATIS bmse000262 1 O11 O11 ALATIS bmse000262 1 C5 C5 ALATIS bmse000262 1 C9 C9 ALATIS bmse000262 1 C8 C8 ALATIS bmse000262 1 C7 C7 ALATIS bmse000262 1 C6 C6 ALATIS bmse000262 1 C4 C4 ALATIS bmse000262 1 C3 C3 ALATIS bmse000262 1 C1 C1 ALATIS bmse000262 1 C2 C2 ALATIS bmse000262 1 H21 H21 ALATIS bmse000262 1 H20 H20 ALATIS bmse000262 1 H18 H18 ALATIS bmse000262 1 H19 H19 ALATIS bmse000262 1 H17 H17 ALATIS bmse000262 1 H16 H16 ALATIS bmse000262 1 H15 H15 ALATIS bmse000262 1 H14 H14 ALATIS bmse000262 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O12 C9 bmse000262 1 2 covalent SING O12 H21 bmse000262 1 3 covalent SING O10 C7 bmse000262 1 4 covalent SING O10 H20 bmse000262 1 5 covalent DOUB O13 C9 bmse000262 1 6 covalent DOUB O11 C8 bmse000262 1 7 covalent SING C5 C8 bmse000262 1 8 covalent SING C5 C6 bmse000262 1 9 covalent SING C5 H18 bmse000262 1 10 covalent SING C5 H19 bmse000262 1 11 covalent SING C9 C8 bmse000262 1 12 covalent SING C7 C4 bmse000262 1 13 covalent DOUB C7 C3 bmse000262 1 14 covalent DOUB C6 C1 bmse000262 1 15 covalent SING C6 C2 bmse000262 1 16 covalent DOUB C4 C2 bmse000262 1 17 covalent SING C4 H17 bmse000262 1 18 covalent SING C3 C1 bmse000262 1 19 covalent SING C3 H16 bmse000262 1 20 covalent SING C1 H14 bmse000262 1 21 covalent SING C2 H15 bmse000262 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165068 sid 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no PubChem 152264 sid 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no PubChem 4406 sid 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no PubChem 979 cid 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no KEGG C01179 'compound ID' 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no ChemIDplus 000156398 ? 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no 'CAS Registry' 156-39-8 'registry number' 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no EINECS 205-852-9 ? 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no 'Beilstein Handbook Reference' 4-10-00-03630 ? 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 no PDB ENO 'Chemical Component' 3-(4-Hydroxyphenyl)pyruvate 'matching entry' bmse000262 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000262 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000262 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3-(4-Hydroxyphenyl)pyruvate 'natural abundance' 1 $3_4_Hydroxyphenyl_pyruvate Solute 100 mM Aldrich 3-(4-Hydroxyphenyl)pyruvate 11,428-6 bmse000262 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000262 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000262 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000262 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000262 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000262 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000262 1 temperature 298 K bmse000262 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000262 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000262 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000262 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000262 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000262 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000262 2 Processing bmse000262 2 'Data analysis' bmse000262 2 'Peak picking' bmse000262 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000262 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000262 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000262 3 'Peak picking' bmse000262 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000262 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000262 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000262 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000262 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000262 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000262 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000262 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000262 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000262 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000262 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000262 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000262 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000262 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000262 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000262 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000262 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000262 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000262 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000262 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000262 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000262 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000262 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000262 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000262 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000262 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000262 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000262 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000262 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000262 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000262 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000262 1 2 bmse000262 1 3 bmse000262 1 4 bmse000262 1 5 bmse000262 1 6 bmse000262 1 7 bmse000262 1 8 bmse000262 1 9 bmse000262 1 10 bmse000262 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.33 Height bmse000262 1 2 1.65 Height bmse000262 1 3 10.22 Height bmse000262 1 4 12.33 Height bmse000262 1 5 12.50 Height bmse000262 1 6 10.66 Height bmse000262 1 7 1.50 Height bmse000262 1 8 1.32 Height bmse000262 1 9 0.67 Height bmse000262 1 10 1.01 Height bmse000262 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.1798 bmse000262 1 2 1 7.1584 bmse000262 1 3 1 7.1369 bmse000262 1 4 1 7.1157 bmse000262 1 5 1 6.8922 bmse000262 1 6 1 6.8709 bmse000262 1 7 1 6.8317 bmse000262 1 8 1 6.8103 bmse000262 1 9 1 6.7964 bmse000262 1 10 1 3.9790 bmse000262 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000262 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000262 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000262 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000262 3 2 bmse000262 3 3 bmse000262 3 4 bmse000262 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.30 Height bmse000262 3 2 7.91 Height bmse000262 3 3 12.50 Height bmse000262 3 4 1.45 Height bmse000262 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 157.3242 bmse000262 3 2 1 133.8650 bmse000262 3 3 1 118.3826 bmse000262 3 4 1 117.7478 bmse000262 3 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000262 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000262 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000262 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000262 4 2 bmse000262 4 3 bmse000262 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 7.09 Height bmse000262 4 2 11.66 Height bmse000262 4 3 1.35 Height bmse000262 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.8674 bmse000262 4 2 1 118.3855 bmse000262 4 3 1 117.7509 bmse000262 4 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000262 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000262 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000262 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000262 5 2 bmse000262 5 3 bmse000262 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 5.26 Height bmse000262 5 2 8.50 Height bmse000262 5 3 1.05 Height bmse000262 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.8672 positive bmse000262 5 2 1 118.3852 positive bmse000262 5 3 1 117.7506 positive bmse000262 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000262 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000262 6 2 C 13 'Full C' 3018.8679245283 bmse000262 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000262 6 3 $software_3 bmse000262 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000262 6 2 bmse000262 6 3 bmse000262 6 4 bmse000262 6 5 bmse000262 6 6 bmse000262 6 7 bmse000262 6 8 bmse000262 6 9 bmse000262 6 10 bmse000262 6 11 bmse000262 6 12 bmse000262 6 13 bmse000262 6 14 bmse000262 6 15 bmse000262 6 16 bmse000262 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.381669e+07 Height bmse000262 6 1 2.539062e+07 Volume bmse000262 6 2 1.375966e+07 Height bmse000262 6 2 4.770534e+07 Volume bmse000262 6 3 5.078926e+07 Height bmse000262 6 3 3.595843e+08 Volume bmse000262 6 4 6.012551e+07 Height bmse000262 6 4 4.169171e+08 Volume bmse000262 6 5 3.385355e+08 Height bmse000262 6 5 2.057017e+09 Volume bmse000262 6 6 3.163217e+07 Height bmse000262 6 6 2.320305e+08 Volume bmse000262 6 7 3.764708e+08 Height bmse000262 6 7 2.448010e+09 Volume bmse000262 6 8 1.647062e+07 Height bmse000262 6 8 4.904700e+07 Volume bmse000262 6 9 9.530416e+06 Height bmse000262 6 9 8.668489e+06 Volume bmse000262 6 10 3.450816e+08 Height bmse000262 6 10 2.519910e+09 Volume bmse000262 6 11 4.331111e+07 Height bmse000262 6 11 3.419350e+08 Volume bmse000262 6 12 3.573444e+08 Height bmse000262 6 12 2.581958e+09 Volume bmse000262 6 13 9.462109e+06 Height bmse000262 6 13 9.353651e+06 Volume bmse000262 6 14 5.318892e+07 Height bmse000262 6 14 3.131419e+08 Volume bmse000262 6 15 5.131224e+07 Height bmse000262 6 15 3.922196e+08 Volume bmse000262 6 16 1.241128e+07 Height bmse000262 6 16 3.660602e+07 Volume bmse000262 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.438 3.186 bmse000262 6 1 2 7.671 2.386 bmse000262 6 2 1 133.433 2.807 bmse000262 6 2 2 7.650 2.767 bmse000262 6 3 1 134.258 2.337 bmse000262 6 3 2 7.185 2.833 bmse000262 6 4 1 134.255 2.387 bmse000262 6 4 2 7.165 2.845 bmse000262 6 5 1 133.872 2.425 bmse000262 6 5 2 7.143 2.561 bmse000262 6 6 1 118.393 3.104 bmse000262 6 6 2 7.135 3.213 bmse000262 6 7 1 133.874 2.267 bmse000262 6 7 2 7.122 3.108 bmse000262 6 8 1 118.264 2.375 bmse000262 6 8 2 6.927 2.763 bmse000262 6 9 1 118.619 2.318 bmse000262 6 9 2 6.897 2.519 bmse000262 6 10 1 118.389 2.562 bmse000262 6 10 2 6.898 2.765 bmse000262 6 11 1 133.872 2.728 bmse000262 6 11 2 6.887 3.353 bmse000262 6 12 1 118.394 2.453 bmse000262 6 12 2 6.878 2.836 bmse000262 6 13 1 118.599 2.098 bmse000262 6 13 2 6.873 2.765 bmse000262 6 14 1 117.758 2.461 bmse000262 6 14 2 6.838 2.631 bmse000262 6 15 1 117.757 2.355 bmse000262 6 15 2 6.817 3.361 bmse000262 6 16 1 119.074 2.449 bmse000262 6 16 2 6.803 2.560 bmse000262 6 stop_ save_