data_bmse001011 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001011 _Entry.Title EGTA _Entry.Version_type update _Entry.Submission_date 2012-10-01 _Entry.Accession_date 2012-10-01 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-10-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name EGTA 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 James Ellinger ? ? ? bmse001011 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse001011 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-10-01 2012-10-01 original BMRB "Original spectra from NMRFAM" bmse001011 2 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse001011 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001011 _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. ? bmse001011 1 2 T. Barrett T. ? ? bmse001011 1 3 D. Benson D. A. ? bmse001011 1 4 S. Bryant S. H. ? bmse001011 1 5 K. Canese K. ? ? bmse001011 1 6 V. Chetvenin V. ? ? bmse001011 1 7 D. Church D. M. ? bmse001011 1 8 M. DiCuccio M. ? ? bmse001011 1 9 R. Edgar R. ? ? bmse001011 1 10 S. Federhen S. ? ? bmse001011 1 11 L. Geer L. Y. ? bmse001011 1 12 W. Helmberg W. ? ? bmse001011 1 13 Y. Kapustin Y. ? ? bmse001011 1 14 D. Kenton D. L. ? bmse001011 1 15 O. Khovayko O. ? ? bmse001011 1 16 D. Lipman D. J. ? bmse001011 1 17 T. Madden T. L. ? bmse001011 1 18 D. Maglott D. R. ? bmse001011 1 19 J. Ostell J. ? ? bmse001011 1 20 K. Pruitt K. D. ? bmse001011 1 21 G. Schuler G. D. ? bmse001011 1 22 L. Schriml L. M. ? bmse001011 1 23 E. Sequeira E. ? ? bmse001011 1 24 S. Sherry S. T. ? bmse001011 1 25 K. Sirotkin K. ? ? bmse001011 1 26 A. Souvorov A. ? ? bmse001011 1 27 G. Starchenko G. ? ? bmse001011 1 28 T. Suzek T. O. ? bmse001011 1 29 R. Tatusov R. ? ? bmse001011 1 30 T. Tatusova T. A. ? bmse001011 1 31 L. Bagner L. ? ? bmse001011 1 32 E. Yaschenko E. ? ? bmse001011 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001011 _Assembly.ID 1 _Assembly.Name EGTA _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 EGTA 1 $EGTA yes native no no ? ? ? bmse001011 1 stop_ save_ save_EGTA _Entity.Sf_category entity _Entity.Sf_framecode EGTA _Entity.Entry_ID bmse001011 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Boric acid' _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 bmse001011 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 bmse001011 _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 $EGTA . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001011 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 bmse001011 _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 $EGTA . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001011 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001011 _Chem_comp.ID 1 _Chem_comp.Name EGTA _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001011 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) ; _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 'C14 H24 N2 O10' _Chem_comp.Formula_weight 380.34776 _Chem_comp.Formula_mono_iso_wt_nat 380.1430950018 _Chem_comp.Formula_mono_iso_wt_13C 394.190062731 _Chem_comp.Formula_mono_iso_wt_15N 382.1371647882 _Chem_comp.Formula_mono_iso_wt_13C_15N 396.1841325174 _Chem_comp.Image_file_name standards/EGTA/lit/6207.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/EGTA/lit/6207.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 EGTA synonym bmse001011 1 "Egtazic acid" synonym bmse001011 1 "Ethylene Glycol Tetraacetic Acid" synonym bmse001011 1 "Ethylenebis(oxyethylenenitrilo)tetraacetic acid" synonym bmse001011 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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid" PUBCHEM_IUPAC_NAME bmse001011 1 "2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001011 1 "2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse001011 1 "2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid" PUBCHEM_IUPAC_CAS_NAME bmse001011 1 ; 2-[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001011 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O bmse001011 1 isomeric C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O bmse001011 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 O1 O ? ? ? ? 7.1962 2.0600 bmse001011 1 O2 O ? ? ? ? 5.4641 0.0600 bmse001011 1 O3 O ? ? ? ? 10.6603 5.0600 bmse001011 1 O4 O ? ? ? ? 2.0000 -2.9400 bmse001011 1 O5 O ? ? ? ? 5.4641 5.0600 bmse001011 1 O6 O ? ? ? ? 6.3301 -4.4400 bmse001011 1 O7 O ? ? ? ? 9.7942 3.5600 bmse001011 1 O8 O ? ? ? ? 2.8660 -1.4400 bmse001011 1 O9 O ? ? ? ? 6.3301 3.5600 bmse001011 1 O10 O ? ? ? ? 4.5981 -4.4400 bmse001011 1 N11 N ? ? ? ? 8.0622 4.5600 bmse001011 1 N12 N ? ? ? ? 4.5981 -2.4400 bmse001011 1 C13 C ? ? ? ? 4.5981 -1.4400 bmse001011 1 C14 C ? ? ? ? 8.0622 3.5600 bmse001011 1 C15 C ? ? ? ? 7.1962 3.0600 bmse001011 1 C16 C ? ? ? ? 5.4641 -0.9400 bmse001011 1 C17 C ? ? ? ? 8.9282 5.0600 bmse001011 1 C18 C ? ? ? ? 3.7320 -2.9400 bmse001011 1 C19 C ? ? ? ? 7.1962 5.0600 bmse001011 1 C20 C ? ? ? ? 5.4641 -2.9400 bmse001011 1 C21 C ? ? ? ? 6.3301 0.5600 bmse001011 1 C22 C ? ? ? ? 6.3301 1.5600 bmse001011 1 C23 C ? ? ? ? 5.4641 -3.9400 bmse001011 1 C24 C ? ? ? ? 6.3301 4.5600 bmse001011 1 C25 C ? ? ? ? 2.8660 -2.4400 bmse001011 1 C26 C ? ? ? ? 9.7942 4.5600 bmse001011 1 H27 H ? ? ? ? 4.3860 -0.8574 bmse001011 1 H28 H ? ? ? ? 3.9875 -1.5477 bmse001011 1 H29 H ? ? ? ? 8.2742 2.9774 bmse001011 1 H30 H ? ? ? ? 8.6728 3.6677 bmse001011 1 H31 H ? ? ? ? 5.6762 -1.5226 bmse001011 1 H32 H ? ? ? ? 6.0747 -0.8323 bmse001011 1 H33 H ? ? ? ? 6.9841 3.6426 bmse001011 1 H34 H ? ? ? ? 6.5856 2.9523 bmse001011 1 H35 H ? ? ? ? 9.3267 5.5350 bmse001011 1 H36 H ? ? ? ? 8.5297 5.5350 bmse001011 1 H37 H ? ? ? ? 3.3335 -3.4150 bmse001011 1 H38 H ? ? ? ? 4.1306 -3.4150 bmse001011 1 H39 H ? ? ? ? 7.5947 5.5350 bmse001011 1 H40 H ? ? ? ? 6.7976 5.5350 bmse001011 1 H41 H ? ? ? ? 6.0747 -3.0477 bmse001011 1 H42 H ? ? ? ? 5.6762 -2.3574 bmse001011 1 H43 H ? ? ? ? 6.5422 -0.0226 bmse001011 1 H44 H ? ? ? ? 6.9407 0.6677 bmse001011 1 H45 H ? ? ? ? 6.1181 2.1426 bmse001011 1 H46 H ? ? ? ? 5.7196 1.4523 bmse001011 1 H47 H ? ? ? ? 11.1972 4.7500 bmse001011 1 H48 H ? ? ? ? 2.0000 -3.5600 bmse001011 1 H49 H ? ? ? ? 4.9272 4.7500 bmse001011 1 H50 H ? ? ? ? 6.3301 -5.0600 bmse001011 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse001011 1 O2 O2 ? bmse001011 1 O3 O3 ? bmse001011 1 O4 O4 ? bmse001011 1 O5 O5 ? bmse001011 1 O6 O6 ? bmse001011 1 O7 O7 ? bmse001011 1 O8 O8 ? bmse001011 1 O9 O9 ? bmse001011 1 O10 O10 ? bmse001011 1 N11 N11 ? bmse001011 1 N12 N12 ? bmse001011 1 C13 C13 ? bmse001011 1 C14 C14 ? bmse001011 1 C15 C15 ? bmse001011 1 C16 C16 ? bmse001011 1 C17 C17 ? bmse001011 1 C18 C18 ? bmse001011 1 C19 C19 ? bmse001011 1 C20 C20 ? bmse001011 1 C21 C21 ? bmse001011 1 C22 C22 ? bmse001011 1 C23 C23 ? bmse001011 1 C24 C24 ? bmse001011 1 C25 C25 ? bmse001011 1 C26 C26 ? bmse001011 1 H27 H27 ? bmse001011 1 H28 H28 ? bmse001011 1 H29 H29 ? bmse001011 1 H30 H30 ? bmse001011 1 H31 H31 ? bmse001011 1 H32 H32 ? bmse001011 1 H33 H33 ? bmse001011 1 H34 H34 ? bmse001011 1 H35 H35 ? bmse001011 1 H36 H36 ? bmse001011 1 H37 H37 ? bmse001011 1 H38 H38 ? bmse001011 1 H39 H39 ? bmse001011 1 H40 H40 ? bmse001011 1 H41 H41 ? bmse001011 1 H42 H42 ? bmse001011 1 H43 H43 ? bmse001011 1 H44 H44 ? bmse001011 1 H45 H45 ? bmse001011 1 H46 H46 ? bmse001011 1 H47 H47 ? bmse001011 1 H48 H48 ? bmse001011 1 H49 H49 ? bmse001011 1 H50 H50 ? bmse001011 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 O1 C15 ? bmse001011 1 2 covalent SING O1 C22 ? bmse001011 1 3 covalent SING O2 C16 ? bmse001011 1 4 covalent SING O2 C21 ? bmse001011 1 5 covalent SING O3 C26 ? bmse001011 1 6 covalent SING O3 H47 ? bmse001011 1 7 covalent SING O4 C25 ? bmse001011 1 8 covalent SING O4 H48 ? bmse001011 1 9 covalent SING O5 C24 ? bmse001011 1 10 covalent SING O5 H49 ? bmse001011 1 11 covalent SING O6 C23 ? bmse001011 1 12 covalent SING O6 H50 ? bmse001011 1 13 covalent DOUB O7 C26 ? bmse001011 1 14 covalent DOUB O8 C25 ? bmse001011 1 15 covalent DOUB O9 C24 ? bmse001011 1 16 covalent DOUB O10 C23 ? bmse001011 1 17 covalent SING N11 C14 ? bmse001011 1 18 covalent SING N11 C17 ? bmse001011 1 19 covalent SING N11 C19 ? bmse001011 1 20 covalent SING N12 C13 ? bmse001011 1 21 covalent SING N12 C18 ? bmse001011 1 22 covalent SING N12 C20 ? bmse001011 1 23 covalent SING C13 C16 ? bmse001011 1 24 covalent SING C13 H27 ? bmse001011 1 25 covalent SING C13 H28 ? bmse001011 1 26 covalent SING C14 C15 ? bmse001011 1 27 covalent SING C14 H29 ? bmse001011 1 28 covalent SING C14 H30 ? bmse001011 1 29 covalent SING C15 H33 ? bmse001011 1 30 covalent SING C15 H34 ? bmse001011 1 31 covalent SING C16 H31 ? bmse001011 1 32 covalent SING C16 H32 ? bmse001011 1 33 covalent SING C17 C26 ? bmse001011 1 34 covalent SING C17 H35 ? bmse001011 1 35 covalent SING C17 H36 ? bmse001011 1 36 covalent SING C18 C25 ? bmse001011 1 37 covalent SING C18 H37 ? bmse001011 1 38 covalent SING C18 H38 ? bmse001011 1 39 covalent SING C19 C24 ? bmse001011 1 40 covalent SING C19 H39 ? bmse001011 1 41 covalent SING C19 H40 ? bmse001011 1 42 covalent SING C20 C23 ? bmse001011 1 43 covalent SING C20 H41 ? bmse001011 1 44 covalent SING C20 H42 ? bmse001011 1 45 covalent SING C21 C22 ? bmse001011 1 46 covalent SING C21 H43 ? bmse001011 1 47 covalent SING C21 H44 ? bmse001011 1 48 covalent SING C22 H45 ? bmse001011 1 49 covalent SING C22 H46 ? bmse001011 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 yes PubChem 6207 cid ? EGTA ? "matching entry" ? bmse001011 1 no PubChem 47205953 sid ? EGTA ? "matching entry" ? bmse001011 1 no "CAS Registry" 67-42-5 "registry number" ? EGTA ? "matching entry" ? bmse001011 1 no KEGG D03967 "compound ID" ? EGTA ? "matching entry" ? bmse001011 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 bmse001011 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001011 _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 EGTA "natural abundance" 1 $EGTA ? Solute 20 ? ? mM ? Sigma EGTA E-3889 bmse001011 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse001011 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse001011 1 4 "sodium azide" ? ? ? ? Cytocide 0.5 ? ? mM ? ? ? ? bmse001011 1 5 DSS ? ? ? ? Reference 0.5 ? ? mM ? ? ? ? bmse001011 1 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 bmse001011 _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 7.4 ? pH bmse001011 1 temperature 298 ? K bmse001011 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001011 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse001011 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001011 1 Processing bmse001011 1 "Data analysis" bmse001011 1 "Peak picking" bmse001011 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001011 _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 bmse001011 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001011 1 2 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001011 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/EGTA/nmr/bmse001011/1H/ "Time-domain (raw spectral data)" ? bmse001011 1 1 standards/EGTA/nmr/bmse001011/spectra_png/1H/00.png "Spectral image" ? bmse001011 1 1 standards/EGTA/nmr/bmse001011/spectra_png/1H/01.png "Spectral image" ? bmse001011 1 2 standards/EGTA/nmr/bmse001011/13C/ "Time-domain (raw spectral data)" ? bmse001011 1 2 standards/EGTA/nmr/bmse001011/spectra_png/13C/00.png "Spectral image" ? bmse001011 1 stop_ save_ 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 bmse001011 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 ? "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001011 1 C 13 ? "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001011 1 stop_ save_