data_bmse000156 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000156 _Entry.Title trimethyl_phosphonoacetate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-09-13 _Entry.Original_release_date 2006-02-23 _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/BMSE000156 _Entry.BMRB_internal_directory_name trimethyl_phosphonoacetate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000156 2 Ian Lewis ? bmse000156 3 Mark Anderson E. bmse000156 4 John Markley L. bmse000156 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 bmse000156 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000156 2 . . 2007-07-13 2007-07-16 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000156 3 . . 2007-09-11 2007-09-11 update BMRB 'STAR format corrections' bmse000156 4 . . 2008-03-17 2008-03-17 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000156 5 . . 2008-10-21 2008-10-21 update BMRB 'Added assembly and entity information' bmse000156 6 . . 2008-11-03 2008-11-03 update BMRB 'Altered tag names due to dictionary update' bmse000156 7 . . 2009-07-20 2009-07-20 update BMRB 'Updated the InChI string to match PubChem' bmse000156 8 . . 2010-10-08 2010-10-08 update BMRB 'Removed empty loops for database compliance' bmse000156 9 . . 2010-11-09 2010-11-09 update BMRB 'Reset sweep widths to those found in parameter files' bmse000156 10 . . 2011-04-04 2011-04-04 update BMRB 'Added Provenance tag to chem_comp' bmse000156 11 . . 2011-04-07 2011-04-07 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000156 12 . . 2011-04-11 2011-04-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000156 13 . . 2011-09-09 2011-09-09 update BMRB 'Brought up to date with latest Dictionary' bmse000156 14 . . 2011-09-21 2011-09-21 update BMRB 'Added base dir to data file path' bmse000156 15 . . 2011-12-08 2011-12-08 update BMRB 'Changing chemcomp name from trimethyl phosphonoacetate for database consistency' bmse000156 16 . . 2011-12-14 2011-12-14 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000156 17 . . 2012-09-13 2012-09-13 update BMRB 'Added PubChem SID 85164982 to database loop' bmse000156 18 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000156 19 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000156 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000156 _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. bmse000156 1 2 T. Barrett T. ? bmse000156 1 3 D. Benson D. A. bmse000156 1 4 S. Bryant S. H. bmse000156 1 5 K. Canese K. ? bmse000156 1 6 V. Chetvenin V. ? bmse000156 1 7 D. Church D. M. bmse000156 1 8 M. DiCuccio M. ? bmse000156 1 9 R. Edgar R. ? bmse000156 1 10 S. Federhen S. ? bmse000156 1 11 L. Geer L. Y. bmse000156 1 12 W. Helmberg W. ? bmse000156 1 13 Y. Kapustin Y. ? bmse000156 1 14 D. Kenton D. L. bmse000156 1 15 O. Khovayko O. ? bmse000156 1 16 D. Lipman D. J. bmse000156 1 17 T. Madden T. L. bmse000156 1 18 D. Maglott D. R. bmse000156 1 19 J. Ostell J. ? bmse000156 1 20 K. Pruitt K. D. bmse000156 1 21 G. Schuler G. D. bmse000156 1 22 L. Schriml L. M. bmse000156 1 23 E. Sequeira E. ? bmse000156 1 24 S. Sherry S. T. bmse000156 1 25 K. Sirotkin K. ? bmse000156 1 26 A. Souvorov A. ? bmse000156 1 27 G. Starchenko G. ? bmse000156 1 28 T. Suzek T. O. bmse000156 1 29 R. Tatusov R. ? bmse000156 1 30 T. Tatusova T. A. bmse000156 1 31 L. Bagner L. ? bmse000156 1 32 E. Yaschenko E. ? bmse000156 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000156 _Assembly.ID 1 _Assembly.Name 'Trimethyl phosphonoacetate' _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 trimethyl_phosphonoacetate 1 $trimethyl_phosphonoacetate yes native no no bmse000156 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trimethyl_phosphonoacetate _Entity.Sf_category entity _Entity.Sf_framecode trimethyl_phosphonoacetate _Entity.Entry_ID bmse000156 _Entity.ID 1 _Entity.Name 'trimethyl phosphonoacetate' _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 bmse000156 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 bmse000156 _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 $trimethyl_phosphonoacetate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000156 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 bmse000156 _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 $trimethyl_phosphonoacetate 'chemical synthesis' bmse000156 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 bmse000156 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Trimethyl phosphonoacetate' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 O5 P' _Chem_comp.Formula_weight 182.1116010000 _Chem_comp.Formula_mono_iso_wt_nat 182.034409974 _Chem_comp.Formula_mono_iso_wt_13C 187.051184163 _Chem_comp.Formula_mono_iso_wt_15N 182.034409974 _Chem_comp.Formula_mono_iso_wt_13C_15N 187.051184163 _Chem_comp.Image_file_name bmse000156.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000156.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 'Trimethylacetyl phosphate' synonym bmse000156 1 'Acetic acid, (dimethoxyphosphinyl)-, methyl ester' synonym bmse000156 1 'Trimethyl phosphonoacetate' synonym bmse000156 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/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3 INCHI na na bmse000156 1 InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3 INCHI ALATIS 3.003 bmse000156 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 'methyl 2-dimethoxyphosphorylacetate' IUPAC bmse000156 1 '2-dimethoxyphosphorylacetic acid methyl ester' IUPAC_TRADITIONAL bmse000156 1 'methyl 2-dimethoxyphosphorylacetate' IUPAC_CAS bmse000156 1 'methyl 2-dimethoxyphosphorylacetate' IUPAC_OPENEYE bmse000156 1 'methyl 2-dimethoxyphosphorylethanoate' IUPAC_SYSTEMATIC bmse000156 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric COC(=O)CP(=O)(OC)OC bmse000156 1 Canonical COC(=O)CP(=O)(OC)OC bmse000156 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 C1 C 7.1962 -0.3660 1 bmse000156 1 O8 O 6.3301 0.1340 2 bmse000156 1 C5 C 5.4641 -0.3660 3 bmse000156 1 O6 O 5.4641 -1.3660 4 bmse000156 1 C4 C 4.5981 0.1340 5 bmse000156 1 P11 P 3.7321 -0.3660 6 bmse000156 1 O7 O 4.2321 -1.2321 7 bmse000156 1 O9 O 2.8660 -0.8660 8 bmse000156 1 C2 C 2.0000 -0.3660 9 bmse000156 1 O10 O 3.2321 0.5000 10 bmse000156 1 C3 C 3.7321 1.3660 11 bmse000156 1 H13 H 6.8862 -0.9030 12 bmse000156 1 H14 H 7.7331 -0.6760 13 bmse000156 1 H12 H 7.5062 0.1709 14 bmse000156 1 H21 H 4.9966 0.6089 15 bmse000156 1 H22 H 4.1995 0.6089 16 bmse000156 1 H17 H 2.3100 0.1709 17 bmse000156 1 H16 H 1.4631 -0.0560 18 bmse000156 1 H15 H 1.6900 -0.9030 19 bmse000156 1 H18 H 4.2690 1.0560 20 bmse000156 1 H20 H 4.0421 1.9030 21 bmse000156 1 H19 H 3.1951 1.6760 22 bmse000156 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000156 1 O8 O2 BMRB bmse000156 1 C5 C3 BMRB bmse000156 1 O6 O4 BMRB bmse000156 1 C4 C5 BMRB bmse000156 1 P11 P6 BMRB bmse000156 1 O7 O7 BMRB bmse000156 1 O9 O8 BMRB bmse000156 1 C2 C9 BMRB bmse000156 1 O10 O10 BMRB bmse000156 1 C3 C11 BMRB bmse000156 1 H13 H12 BMRB bmse000156 1 H14 H13 BMRB bmse000156 1 H12 H14 BMRB bmse000156 1 H21 H15 BMRB bmse000156 1 H22 H16 BMRB bmse000156 1 H17 H17 BMRB bmse000156 1 H16 H18 BMRB bmse000156 1 H15 H19 BMRB bmse000156 1 H18 H20 BMRB bmse000156 1 H20 H21 BMRB bmse000156 1 H19 H22 BMRB bmse000156 1 C1 C1 ALATIS bmse000156 1 O8 O8 ALATIS bmse000156 1 C5 C5 ALATIS bmse000156 1 O6 O6 ALATIS bmse000156 1 C4 C4 ALATIS bmse000156 1 P11 P11 ALATIS bmse000156 1 O7 O7 ALATIS bmse000156 1 O9 O9 ALATIS bmse000156 1 C2 C2 ALATIS bmse000156 1 O10 O10 ALATIS bmse000156 1 C3 C3 ALATIS bmse000156 1 H13 H13 ALATIS bmse000156 1 H14 H14 ALATIS bmse000156 1 H12 H12 ALATIS bmse000156 1 H21 H21 ALATIS bmse000156 1 H22 H22 ALATIS bmse000156 1 H17 H17 ALATIS bmse000156 1 H16 H16 ALATIS bmse000156 1 H15 H15 ALATIS bmse000156 1 H18 H18 ALATIS bmse000156 1 H20 H20 ALATIS bmse000156 1 H19 H19 ALATIS bmse000156 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 C1 O8 bmse000156 1 2 covalent SING C1 H13 bmse000156 1 3 covalent SING C1 H14 bmse000156 1 4 covalent SING C1 H12 bmse000156 1 5 covalent SING O8 C5 bmse000156 1 6 covalent DOUB C5 O6 bmse000156 1 7 covalent SING C5 C4 bmse000156 1 8 covalent SING C4 P11 bmse000156 1 9 covalent SING C4 H21 bmse000156 1 10 covalent SING C4 H22 bmse000156 1 11 covalent DOUB P11 O7 bmse000156 1 12 covalent SING P11 O9 bmse000156 1 13 covalent SING P11 O10 bmse000156 1 14 covalent SING O9 C2 bmse000156 1 15 covalent SING C2 H17 bmse000156 1 16 covalent SING C2 H16 bmse000156 1 17 covalent SING C2 H15 bmse000156 1 18 covalent SING O10 C3 bmse000156 1 19 covalent SING C3 H18 bmse000156 1 20 covalent SING C3 H20 bmse000156 1 21 covalent SING C3 H19 bmse000156 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 85164982 sid 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 1 no PubChem 657017 sid 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 1 no PubChem 80029 cid 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 1 no 'CAS Registry' 51298-31-8 'registry number' 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 1 no 'CAS Registry' 5927-18-4 'registry number' 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 1 no EINECS 227-663-0 ? 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 1 no NSC 84262 ? 'Trimethyl phosphonoacetate' 'matching entry' bmse000156 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 bmse000156 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000156 _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 'Trimethylacetyl phosphate' 'natural abundance' 1 $trimethyl_phosphonoacetate Solute 100 mM Acros 'trimethyl phosphonoacetate' 140230250 bmse000156 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000156 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000156 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000156 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000156 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 bmse000156 _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 bmse000156 1 temperature 298 K bmse000156 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000156 _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' bmse000156 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000156 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000156 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000156 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000156 2 Processing bmse000156 2 'Data analysis' bmse000156 2 'Peak picking' bmse000156 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000156 _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' bmse000156 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000156 3 'Peak picking' bmse000156 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 bmse000156 _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 bmse000156 _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 bmse000156 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000156 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000156 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000156 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000156 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000156 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000156 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000156 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000156 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000156 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000156 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000156 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000156 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000156 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000156 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000156 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000156 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000156 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000156 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000156 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000156 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000156 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000156 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000156 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 bmse000156 _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 bmse000156 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000156 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 bmse000156 _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 bmse000156 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 bmse000156 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000156 1 2 bmse000156 1 3 bmse000156 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 12.50 Height bmse000156 1 2 12.48 Height bmse000156 1 3 11.12 Height bmse000156 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 3.8363 bmse000156 1 2 1 3.8080 bmse000156 1 3 1 3.7688 bmse000156 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000156 _Spectral_peak_list.ID 2 _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 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _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 bmse000156 2 2 H 1 'Full H' 800.256081946223 bmse000156 2 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 bmse000156 2 3 $software_3 bmse000156 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000156 2 2 bmse000156 2 3 bmse000156 2 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 3.074032e+07 Height bmse000156 2 1 1.383933e+08 Volume bmse000156 2 2 3.098891e+07 Height bmse000156 2 2 1.445620e+08 Volume bmse000156 2 3 4.191457e+07 Height bmse000156 2 3 2.296392e+08 Volume bmse000156 2 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 3.844 2.381 bmse000156 2 1 2 3.840 2.505 bmse000156 2 2 1 3.814 2.273 bmse000156 2 2 2 3.812 2.581 bmse000156 2 3 1 3.774 2.375 bmse000156 2 3 2 3.772 2.713 bmse000156 2 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 bmse000156 _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 bmse000156 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 bmse000156 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000156 3 2 bmse000156 3 3 bmse000156 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 8.02 Height bmse000156 3 2 8.02 Height bmse000156 3 3 12.50 Height bmse000156 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 56.6257 bmse000156 3 2 1 56.5607 bmse000156 3 3 1 55.9903 bmse000156 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 bmse000156 _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' 17123.2876712329 bmse000156 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 bmse000156 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000156 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 1.47 Height bmse000156 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 55.9925 bmse000156 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 bmse000156 _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' 17123.2876712329 bmse000156 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 bmse000156 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000156 5 2 bmse000156 5 3 bmse000156 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 -7.21 Height bmse000156 5 2 -7.25 Height bmse000156 5 3 -8.50 Height bmse000156 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 56.6266 negative bmse000156 5 2 1 56.5616 negative bmse000156 5 3 1 55.9914 negative bmse000156 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 bmse000156 _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 bmse000156 6 2 C 13 'Full C' 1006.1627468243 bmse000156 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 bmse000156 6 3 $software_3 bmse000156 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000156 6 2 bmse000156 6 3 bmse000156 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 2.431303e+08 Height bmse000156 6 1 1.096423e+09 Volume bmse000156 6 2 2.331542e+08 Height bmse000156 6 2 1.093523e+09 Volume bmse000156 6 3 3.269463e+08 Height bmse000156 6 3 1.767930e+09 Volume bmse000156 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 56.564 2.268 bmse000156 6 1 2 3.839 2.531 bmse000156 6 2 1 56.631 2.412 bmse000156 6 2 2 3.811 2.480 bmse000156 6 3 1 55.993 2.441 bmse000156 6 3 2 3.772 2.668 bmse000156 6 stop_ save_