data_bmse000789 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000789 _Entry.Title creatinine _Entry.Version_type update _Entry.Submission_date 2011-04-15 _Entry.Accession_date 2011-04-15 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-04-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name creatinine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000789 2 Sergio Davila S. ? ? bmse000789 3 Mark Anderson M. E. ? bmse000789 4 John Markley J. L. ? bmse000789 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 bmse000789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000789 "1H chemical shifts" 5 bmse000789 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-04-19 2011-04-19 original BMRB "Original spectra from MMC" bmse000789 2 2011-04-28 2011-04-28 update BMRB "Corrected pH_0 to mean pH_neutral" bmse000789 3 2011-05-11 2011-05-11 update BMRB "Reset pHs to experimental values" bmse000789 4 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000789 5 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from Creatinine for database consistency" bmse000789 6 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000789 7 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000789 8 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596829 to database loop" bmse000789 9 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000789 10 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000789 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000789 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000789 1 2 T. Barrett T. ? ? bmse000789 1 3 D. Benson D. A. ? bmse000789 1 4 S. Bryant S. H. ? bmse000789 1 5 K. Canese K. ? ? bmse000789 1 6 V. Chetvenin V. ? ? bmse000789 1 7 D. Church D. M. ? bmse000789 1 8 M. DiCuccio M. ? ? bmse000789 1 9 R. Edgar R. ? ? bmse000789 1 10 S. Federhen S. ? ? bmse000789 1 11 L. Geer L. Y. ? bmse000789 1 12 W. Helmberg W. ? ? bmse000789 1 13 Y. Kapustin Y. ? ? bmse000789 1 14 D. Kenton D. L. ? bmse000789 1 15 O. Khovayko O. ? ? bmse000789 1 16 D. Lipman D. J. ? bmse000789 1 17 T. Madden T. L. ? bmse000789 1 18 D. Maglott D. R. ? bmse000789 1 19 J. Ostell J. ? ? bmse000789 1 20 K. Pruitt K. D. ? bmse000789 1 21 G. Schuler G. D. ? bmse000789 1 22 L. Schriml L. M. ? bmse000789 1 23 E. Sequeira E. ? ? bmse000789 1 24 S. Sherry S. T. ? bmse000789 1 25 K. Sirotkin K. ? ? bmse000789 1 26 A. Souvorov A. ? ? bmse000789 1 27 G. Starchenko G. ? ? bmse000789 1 28 T. Suzek T. O. ? bmse000789 1 29 R. Tatusov R. ? ? bmse000789 1 30 T. Tatusova T. A. ? bmse000789 1 31 L. Bagner L. ? ? bmse000789 1 32 E. Yaschenko E. ? ? bmse000789 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000789 _Assembly.ID 1 _Assembly.Name 'Creatinine - supplemental proton data' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 creatinine 1 $creatinine yes native no no . . . bmse000789 1 stop_ save_ save_creatinine _Entity.Sf_category entity _Entity.Sf_framecode creatinine _Entity.Entry_ID bmse000789 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Creatinine _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 bmse000789 1 stop_ save_ 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 bmse000789 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $creatinine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000789 1 stop_ save_ 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 bmse000789 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $creatinine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000789 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000789 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Creatinine - supplemental proton data' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N3 O' _Chem_comp.Formula_weight 113.1178800000 _Chem_comp.Formula_mono_iso_wt_nat 113.058911862 _Chem_comp.Formula_mono_iso_wt_13C 117.072331214 _Chem_comp.Formula_mono_iso_wt_15N 116.050016542 _Chem_comp.Formula_mono_iso_wt_13C_15N 120.0634358932 _Chem_comp.Image_file_name standards/creatinine/lit/4049.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/creatinine/lit/4049.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Creatinine (VAN) (8CI)" synonym bmse000789 1 2-Imino-1-methylimidazolidin-4-one synonym bmse000789 1 Creatinine,heated synonym bmse000789 1 1-Methylglycocyamidine synonym bmse000789 1 Creatinine synonym bmse000789 1 "4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-" synonym bmse000789 1 1-Methylhydantoin-2-imide synonym bmse000789 1 CREATININE synonym bmse000789 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 2-amino-1-methyl-5H-imidazol-4-one IUPAC bmse000789 1 2-amino-1-methyl-5H-imidazol-4-one IUPAC_TRADITIONAL bmse000789 1 2-amino-1-methyl-5H-imidazol-4-one IUPAC_CAS bmse000789 1 2-amino-1-methyl-5H-imidazol-4-one IUPAC_OPENEYE bmse000789 1 2-amino-1-methyl-5H-imidazol-4-one IUPAC_SYSTEMATIC bmse000789 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CN1CC(=O)N=C1N bmse000789 1 canonical CN1CC(=O)N=C1N bmse000789 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 3.0878 -1.6739 bmse000789 1 C2 C ? ? ? ? 2.2788 -0.0861 bmse000789 1 C3 C ? ? ? ? 2.5878 0.8649 bmse000789 1 C4 C ? ? ? ? 3.8968 -0.0861 bmse000789 1 N5 N ? ? ? ? 4.8479 -0.3952 bmse000789 1 N6 N ? ? ? ? 3.5878 0.8649 bmse000789 1 N7 N ? ? ? ? 3.0878 -0.6739 bmse000789 1 O8 O ? ? ? ? 2.0000 1.6739 bmse000789 1 H9 H ? ? ? ? 2.4678 -1.6739 bmse000789 1 H10 H ? ? ? ? 3.0878 -2.2939 bmse000789 1 H11 H ? ? ? ? 3.7078 -1.6739 bmse000789 1 H12 H ? ? ? ? 1.7124 0.1660 bmse000789 1 H13 H ? ? ? ? 1.9688 -0.6231 bmse000789 1 H14 H ? ? ? ? 5.3086 0.0197 bmse000789 1 H15 H ? ? ? ? 4.9768 -1.0016 bmse000789 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 bmse000789 1 C2 C2 BMRB bmse000789 1 C3 C3 BMRB bmse000789 1 C4 C4 BMRB bmse000789 1 N5 N5 BMRB bmse000789 1 N6 N6 BMRB bmse000789 1 N7 N7 BMRB bmse000789 1 O8 O8 BMRB bmse000789 1 H9 H9 BMRB bmse000789 1 H10 H10 BMRB bmse000789 1 H11 H11 BMRB bmse000789 1 H12 H12 BMRB bmse000789 1 H13 H13 BMRB bmse000789 1 H14 H14 BMRB bmse000789 1 H15 H15 BMRB bmse000789 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 N7 ? bmse000789 1 2 covalent SING C1 H9 ? bmse000789 1 3 covalent SING C1 H10 ? bmse000789 1 4 covalent SING C1 H11 ? bmse000789 1 5 covalent SING C2 C3 ? bmse000789 1 6 covalent SING C2 N7 ? bmse000789 1 7 covalent SING C2 H12 ? bmse000789 1 8 covalent SING C2 H13 ? bmse000789 1 9 covalent SING C3 N6 ? bmse000789 1 10 covalent DOUB C3 O8 ? bmse000789 1 11 covalent SING C4 N5 ? bmse000789 1 12 covalent DOUB C4 N6 ? bmse000789 1 13 covalent SING C4 N7 ? bmse000789 1 14 covalent SING N5 H14 ? bmse000789 1 15 covalent SING N5 H15 ? bmse000789 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 126596829 sid ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no PubChem 148940 sid ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no PubChem 588 cid ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no PubChem 4049 sid ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no KEGG C00791 "compound ID" ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no "CAS Registry" 15231-31-9 "registry number" ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no "CAS Registry" 45514-66-7 "registry number" ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no "CAS Registry" 60-27-5 "registry number" ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no "CAS Registry" 82016-55-5 "registry number" ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no CHEBI 16737 ? ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no EINECS 200-466-7 ? ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 1 no NSC 13123 ? ? "Creatinine - supplemental proton data" ? "matching entry" ? bmse000789 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 bmse000789 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000789 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Creatinine "natural abundance" 1 $creatinine ? Solute 0.5 ? ? mM ? sigma/aldrich Creatinine ? bmse000789 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000789 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000789 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000789 1 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000789 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000789 _Sample.ID 2 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Creatinine "natural abundance" 1 $creatinine ? Solute 100 ? ? mM ? sigma/aldrich Creatinine ? bmse000789 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000789 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000789 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000789 2 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000789 2 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000789 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.836 ? pH bmse000789 1 temperature 298 ? K bmse000789 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000789 _Sample_condition_list.ID 2 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 1.989 0.036 pH bmse000789 2 temperature 298 ? K bmse000789 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID bmse000789 _Sample_condition_list.ID 3 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.986 0.021 pH bmse000789 3 temperature 298 ? K bmse000789 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID bmse000789 _Sample_condition_list.ID 4 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.395 0.018 pH bmse000789 4 temperature 298 ? K bmse000789 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID bmse000789 _Sample_condition_list.ID 5 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.962 0.042 pH bmse000789 5 temperature 298 ? K bmse000789 5 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000789 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000789 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000789 1 Processing bmse000789 1 "Data analysis" bmse000789 1 "Peak picking" bmse000789 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000789 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM, pH 6.836" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000789 1 2 "1D 1H, 0.5 mM, pH 2" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000789 1 3 "1D 1H, 0.5 mM, pH 5" yes ? ? 1 $sample_1 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 ? ? bmse000789 1 4 "1D 1H, 0.5 mM, pH 7" yes ? ? 1 $sample_1 isotropic 4 $sample_conditions_4 1 $Bruker_DMX_500 ? ? bmse000789 1 5 "1D 1H, 100 mM, pH 6.836" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000789 1 6 "1D 1H, 100 mM, pH 2" yes ? ? 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000789 1 7 "1D 1H, 100 mM, pH 5" yes ? ? 2 $sample_2 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 ? ? bmse000789 1 8 "1D 1H, 100 mM, pH 9" yes ? ? 2 $sample_2 isotropic 5 $sample_conditions_5 1 $Bruker_DMX_500 ? ? bmse000789 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/creatinine/nmr/bmse000789/0.5mM/unadjusted/1H/ "Time-domain (raw spectral data)" ? bmse000789 1 1 standards/creatinine/nmr/bmse000789/0.5mM/unadjusted/spectra_png/00.png "Spectral image" ? bmse000789 1 1 standards/creatinine/nmr/bmse000789/0.5mM/unadjusted/spectra_png/01.png "Spectral image" ? bmse000789 1 2 standards/creatinine/nmr/bmse000789/0.5mM/pH_2/1H_2/ "Time-domain (raw spectral data)" ? bmse000789 1 2 standards/creatinine/nmr/bmse000789/0.5mM/pH_2/spectra_png/00.png "Spectral image" ? bmse000789 1 2 standards/creatinine/nmr/bmse000789/0.5mM/pH_2/spectra_png/01.png "Spectral image" ? bmse000789 1 3 standards/creatinine/nmr/bmse000789/0.5mM/pH_5/1H_5/ "Time-domain (raw spectral data)" ? bmse000789 1 3 standards/creatinine/nmr/bmse000789/0.5mM/pH_5/spectra_png/00.png "Spectral image" ? bmse000789 1 3 standards/creatinine/nmr/bmse000789/0.5mM/pH_5/spectra_png/01.png "Spectral image" ? bmse000789 1 4 standards/creatinine/nmr/bmse000789/0.5mM/pH_7/1H_7/ "Time-domain (raw spectral data)" ? bmse000789 1 4 standards/creatinine/nmr/bmse000789/0.5mM/pH_7/spectra_png/00.png "Spectral image" ? bmse000789 1 4 standards/creatinine/nmr/bmse000789/0.5mM/pH_7/spectra_png/01.png "Spectral image" ? bmse000789 1 5 standards/creatinine/nmr/bmse000789/100mM/unadjusted/1H/ "Time-domain (raw spectral data)" ? bmse000789 1 5 standards/creatinine/nmr/bmse000789/100mM/unadjusted/spectra_png/00.png "Spectral image" ? bmse000789 1 5 standards/creatinine/nmr/bmse000789/100mM/unadjusted/spectra_png/01.png "Spectral image" ? bmse000789 1 6 standards/creatinine/nmr/bmse000789/100mM/pH_2/1H_2/ "Time-domain (raw spectral data)" ? bmse000789 1 6 standards/creatinine/nmr/bmse000789/100mM/pH_2/spectra_png/00.png "Spectral image" ? bmse000789 1 6 standards/creatinine/nmr/bmse000789/100mM/pH_2/spectra_png/01.png "Spectral image" ? bmse000789 1 7 standards/creatinine/nmr/bmse000789/100mM/pH_5/1H_5/ "Time-domain (raw spectral data)" ? bmse000789 1 7 standards/creatinine/nmr/bmse000789/100mM/pH_5/spectra_png/00.png "Spectral image" ? bmse000789 1 7 standards/creatinine/nmr/bmse000789/100mM/pH_5/spectra_png/01.png "Spectral image" ? bmse000789 1 8 standards/creatinine/nmr/bmse000789/100mM/pH_9/1H_9/ "Time-domain (raw spectral data)" ? bmse000789 1 8 standards/creatinine/nmr/bmse000789/100mM/pH_9/spectra_png/00.png "Spectral image" ? bmse000789 1 8 standards/creatinine/nmr/bmse000789/100mM/pH_9/spectra_png/01.png "Spectral image" ? bmse000789 1 stop_ save_