data_bmse000118 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000118 _Entry.Title succinic_acid _Entry.Version_type original _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2006-02-23 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000118 _Entry.BMRB_internal_directory_name succinic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000118 2 Ian Lewis ? bmse000118 3 Mark Anderson E. bmse000118 4 John Markley L. bmse000118 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000118 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 . . 2006-04-13 2006-02-23 original BMRB 'Original spectra from MMC' bmse000300 2 . . 2007-07-13 2006-06-16 update BMRB 'repeat data' bmse000300 3 . . 2008-03-12 2008-03-12 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000118 4 . . 2008-03-17 2008-03-17 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000118 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000118 6 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000118 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000118 _Citation.ID 1 _Citation.Class 'reference citation' _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. bmse000118 1 1 T. Barrett T. ? bmse000118 1 1 D. Benson D. A. bmse000118 1 1 S. Bryant S. H. bmse000118 1 1 K. Canese K. ? bmse000118 1 1 V. Chetvenin V. ? bmse000118 1 1 D. Church D. M. bmse000118 1 1 M. DiCuccio M. ? bmse000118 1 1 R. Edgar R. ? bmse000118 1 1 S. Federhen S. ? bmse000118 1 1 L. Geer L. Y. bmse000118 1 1 W. Helmberg W. ? bmse000118 1 1 Y. Kapustin Y. ? bmse000118 1 1 D. Kenton D. L. bmse000118 1 1 O. Khovayko O. ? bmse000118 1 1 D. Lipman D. J. bmse000118 1 1 T. Madden T. L. bmse000118 1 1 D. Maglott D. R. bmse000118 1 1 J. Ostell J. ? bmse000118 1 1 K. Pruitt K. D. bmse000118 1 1 G. Schuler G. D. bmse000118 1 1 L. Schriml L. M. bmse000118 1 1 E. Sequeira E. ? bmse000118 1 1 S. Sherry S. T. bmse000118 1 1 K. Sirotkin K. ? bmse000118 1 1 A. Souvorov A. ? bmse000118 1 1 G. Starchenko G. ? bmse000118 1 1 T. Suzek T. O. bmse000118 1 1 R. Tatusov R. ? bmse000118 1 1 T. Tatusova T. A. bmse000118 1 1 L. Bagner L. ? bmse000118 1 1 E. Yaschenko E. ? bmse000118 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000118 _Entity.ID 1 _Entity.Name 'succinic acid disodium salt' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states N _Entity.Ambiguous_chem_comp_sites N _Entity.Nstd_chirality N _Entity.Nstd_linkage N 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 bmse000118 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 bmse000118 _Chem_comp.ID 1 _Chem_comp.Name 'succinic acid disodium salt' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) _Chem_comp.Formula 'C4 H6 O4' _Chem_comp.Formula_weight 118.0880400000 _Chem_comp.Formula_mono_iso_wt_nat 118.026608681 _Chem_comp.Formula_mono_iso_wt_13C 122.040028032 _Chem_comp.Formula_mono_iso_wt_15N 118.026608681 _Chem_comp.Formula_mono_iso_wt_13C_15N 122.040028032 _Chem_comp.Image_file_name bmse000118.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000118.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 Succinate synonym bmse000118 1 Katasuccin synonym bmse000118 1 'Ethylene dicarboxylic acid' synonym bmse000118 1 'Butanedioic acid' synonym bmse000118 1 'Kyselina jantarova [Czech]' synonym bmse000118 1 'Wormwood acid' synonym bmse000118 1 'Butanedionic acid' synonym bmse000118 1 'BRN 1754069' synonym bmse000118 1 'SUCCINIC ACID' synonym bmse000118 1 'Dihydrofumaric acid' synonym bmse000118 1 'Amber acid' synonym bmse000118 1 'Succinic acid' synonym bmse000118 1 'Ethylenesuccinic acid' synonym bmse000118 1 Wormwood synonym bmse000118 1 Bernsteinsaure synonym bmse000118 1 '1,4-Butanedioic acid' synonym bmse000118 1 AI3-06297 synonym bmse000118 1 Asuccin synonym bmse000118 1 '1,2-Ethanedicarboxylic acid' synonym bmse000118 1 'Bernsteinsaure [German]' synonym bmse000118 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=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H ; INCHI na na bmse000118 1 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHI ALATIS 3.003 bmse000118 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 'butanedioic acid' IUPAC bmse000118 1 'succinic acid' IUPAC_TRADITIONAL bmse000118 1 'succinic acid' IUPAC_CAS bmse000118 1 'succinic acid' IUPAC_OPENEYE bmse000118 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C(CC(=O)O)C(=O)O bmse000118 1 Canonical C(CC(=O)O)C(=O)O bmse000118 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C3 C1 BMRB bmse000118 1 C4 C2 BMRB bmse000118 1 O5 O3 BMRB bmse000118 1 O7 O4 BMRB bmse000118 1 C1 C5 BMRB bmse000118 1 C2 C6 BMRB bmse000118 1 O6 O7 BMRB bmse000118 1 O8 O8 BMRB bmse000118 1 H9 H9 BMRB bmse000118 1 H10 H10 BMRB bmse000118 1 H11 H11 BMRB bmse000118 1 H12 H12 BMRB bmse000118 1 H13 H13 BMRB bmse000118 1 H14 H14 BMRB bmse000118 1 C3 C3 ALATIS bmse000118 1 C4 C4 ALATIS bmse000118 1 O5 O5 ALATIS bmse000118 1 O7 O7 ALATIS bmse000118 1 C1 C1 ALATIS bmse000118 1 C2 C2 ALATIS bmse000118 1 O6 O6 ALATIS bmse000118 1 O8 O8 ALATIS bmse000118 1 H9 H9 ALATIS bmse000118 1 H10 H10 ALATIS bmse000118 1 H11 H11 ALATIS bmse000118 1 H12 H12 ALATIS bmse000118 1 H13 H13 ALATIS bmse000118 1 H14 H14 ALATIS bmse000118 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 DOUB C3 O5 bmse000118 1 2 covalent SING C3 C1 bmse000118 1 3 covalent SING C3 O6 bmse000118 1 4 covalent DOUB C4 O7 bmse000118 1 5 covalent SING C4 C2 bmse000118 1 6 covalent SING C4 O8 bmse000118 1 7 covalent SING C1 C2 bmse000118 1 8 covalent SING C1 H9 bmse000118 1 9 covalent SING C1 H10 bmse000118 1 10 covalent SING C2 H11 bmse000118 1 11 covalent SING C2 H12 bmse000118 1 12 covalent SING O6 H13 bmse000118 1 13 covalent SING O8 H14 bmse000118 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 151153 sid 'succinic acid disodium salt' 'matching entry' bmse000118 1 no PubChem 1110 cid 'succinic acid disodium salt' 'matching entry' bmse000118 1 no PubChem 3344 sid 'succinic acid disodium salt' 'matching entry' bmse000118 1 no KEGG C00042 'compound ID' 'succinic acid disodium salt' 'matching entry' bmse000118 1 no 'CAS Registry' 110-15-6 'registry number' 'succinic acid disodium salt' 'matching entry' bmse000118 1 no CHEBI 15741 ? 'succinic acid disodium salt' 'matching entry' bmse000118 1 no EINECS 203-740-4 ? 'succinic acid disodium salt' 'matching entry' bmse000118 1 no NSC 106449 ? 'succinic acid disodium salt' 'matching entry' bmse000118 1 no 'Beilstein Handbook Reference' 4-02-00-01908 ? 'succinic acid disodium salt' 'matching entry' bmse000118 1 no HSDB 791 ? 'succinic acid disodium salt' 'matching entry' bmse000118 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmse000118 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000118 _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 'succinic acid' 'natural abundance' 1 $entity Solute 100 mM Fluka 'succinic acid disodium salt' 14160 bmse000118 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000118 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000118 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000118 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000118 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID bmse000118 _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 bmse000118 1 temperature 298 K bmse000118 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000118 _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' bmse000118 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000118 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000118 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000118 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000118 2 Processing bmse000118 2 'Data analysis' bmse000118 2 'Peak picking' bmse000118 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000118 _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' bmse000118 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000118 3 'Peak picking' bmse000118 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 bmse000118 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID bmse000118 _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 bmse000118 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000118 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000118 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000118 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000118 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000118 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' bmse000118 1 1 1H.list text/plain nmr/set01/transitions 'Peak lists' bmse000118 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000118 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000118 1 3 13C.list text/plain nmr/set01/transitions 'Peak lists' bmse000118 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000118 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000118 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak lists' bmse000118 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000118 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak lists' bmse000118 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 bmse000118 _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 bmse000118 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000118 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 bmse000118 _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 $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 bmse000118 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 bmse000118 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000118 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 bmse000118 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 2.3914 bmse000118 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.3914 1 1 1 bmse000118 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 bmse000118 _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 $conditions_1 _Spectral_peak_list.Experiment_ID 2 _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' 22123.8938053097 bmse000118 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 2 $software_2 bmse000118 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000118 2 2 bmse000118 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 1.78 Height bmse000118 2 2 12.50 Height bmse000118 2 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 1 185.1648 bmse000118 2 2 1 36.8897 bmse000118 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 185.1648 1 1 1 bmse000118 2 2 1 36.8897 1 1 1 bmse000118 2 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 bmse000118 _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 $conditions_1 _Spectral_peak_list.Experiment_ID 3 _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' 22123.8938053097 bmse000118 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 bmse000118 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000118 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 -8.50 Height bmse000118 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 36.8903 bmse000118 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 36.8903 1 1 1 bmse000118 3 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 bmse000118 _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 $conditions_1 _Spectral_peak_list.Experiment_ID 4 _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 bmse000118 4 2 C 13 'Full C' 22123.8938053097 bmse000118 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 1 $software_1 bmse000118 4 3 $software_3 bmse000118 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000118 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 5.215593e+07 Height bmse000118 4 1 2.399529e+08 Volume bmse000118 4 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 36.897 2.271 bmse000118 4 1 2 2.398 2.536 bmse000118 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 36.897 1 1 1 bmse000118 4 1 2 2.398 1 1 1 bmse000118 4 stop_ save_