data_bmse000819 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000819 _Entry.Title isethionic_acid _Entry.Version_type update _Entry.Submission_date 2011-07-27 _Entry.Accession_date 2011-07-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name isethionic_acid 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 Dan Bearden D. ? ? bmse000819 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 ? "National Institute of Standards and Technology, Hollings Marine Laboratory" NIST bmse000819 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-08-19 2011-07-27 original BMRB "Original spectra from Birmingham" bmse000819 2 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000819 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000819 4 2012-01-06 2012-01-06 update BMRB "added spectrometer model and probe info" bmse000819 5 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596859 to database loop" bmse000819 6 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000819 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000819 _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. ? bmse000819 1 2 T. Barrett T. ? ? bmse000819 1 3 D. Benson D. A. ? bmse000819 1 4 S. Bryant S. H. ? bmse000819 1 5 K. Canese K. ? ? bmse000819 1 6 V. Chetvenin V. ? ? bmse000819 1 7 D. Church D. M. ? bmse000819 1 8 M. DiCuccio M. ? ? bmse000819 1 9 R. Edgar R. ? ? bmse000819 1 10 S. Federhen S. ? ? bmse000819 1 11 L. Geer L. Y. ? bmse000819 1 12 W. Helmberg W. ? ? bmse000819 1 13 Y. Kapustin Y. ? ? bmse000819 1 14 D. Kenton D. L. ? bmse000819 1 15 O. Khovayko O. ? ? bmse000819 1 16 D. Lipman D. J. ? bmse000819 1 17 T. Madden T. L. ? bmse000819 1 18 D. Maglott D. R. ? bmse000819 1 19 J. Ostell J. ? ? bmse000819 1 20 K. Pruitt K. D. ? bmse000819 1 21 G. Schuler G. D. ? bmse000819 1 22 L. Schriml L. M. ? bmse000819 1 23 E. Sequeira E. ? ? bmse000819 1 24 S. Sherry S. T. ? bmse000819 1 25 K. Sirotkin K. ? ? bmse000819 1 26 A. Souvorov A. ? ? bmse000819 1 27 G. Starchenko G. ? ? bmse000819 1 28 T. Suzek T. O. ? bmse000819 1 29 R. Tatusov R. ? ? bmse000819 1 30 T. Tatusova T. A. ? bmse000819 1 31 L. Bagner L. ? ? bmse000819 1 32 E. Yaschenko E. ? ? bmse000819 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000819 _Assembly.ID 1 _Assembly.Name 'Isethionic acid' _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 isethionic_acid 1 $isethionic_acid yes native no no . . . bmse000819 1 stop_ save_ save_isethionic_acid _Entity.Sf_category entity _Entity.Sf_framecode isethionic_acid _Entity.Entry_ID bmse000819 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Isethionic 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 bmse000819 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 bmse000819 _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 $isethionic_acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000819 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 bmse000819 _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 $isethionic_acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000819 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000819 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Isethionic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) _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 'C2 H6 O4 S' _Chem_comp.Formula_weight 126.1316400000 _Chem_comp.Formula_mono_iso_wt_nat 125.998679371 _Chem_comp.Formula_mono_iso_wt_13C 128.005389047 _Chem_comp.Formula_mono_iso_wt_15N 125.998679371 _Chem_comp.Formula_mono_iso_wt_13C_15N 128.005389047 _Chem_comp.Image_file_name standards/isethionic_acid/lit/7545.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/isethionic_acid/lit/7545.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 "Kyselina 2-hydroxyethansulfonova [Czech]" synonym bmse000819 1 "Kyselina isethionova [Czech]" synonym bmse000819 1 "2-Hydroxyethanesulphonic acid" synonym bmse000819 1 "Isethionic acid" synonym bmse000819 1 "Ethanolsulfonic acid" synonym bmse000819 1 2-Hydroxyethanesulfonate synonym bmse000819 1 "2-Hydroxyethane-1-sulfonic acid" synonym bmse000819 1 "(2-Hydroxyethyl)sulfonic acid" synonym bmse000819 1 "2-Hydroxyethanesulfonic acid" synonym bmse000819 1 "ISETHIONIC ACID" synonym bmse000819 1 Isethionate synonym bmse000819 1 "Ethanesulfonic acid, 2-hydroxy-" synonym bmse000819 1 "Hydroxyethylsulfonic acid" synonym bmse000819 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-hydroxyethanesulfonic acid" IUPAC bmse000819 1 "2-hydroxyethanesulfonic acid" IUPAC_TRADITIONAL bmse000819 1 "2-hydroxyethanesulfonic acid" IUPAC_CAS bmse000819 1 "2-hydroxyethanesulfonic acid" IUPAC_OPENEYE bmse000819 1 "2-hydroxyethanesulfonic acid" IUPAC_SYSTEMATIC bmse000819 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CS(=O)(=O)O)O bmse000819 1 canonical C(CS(=O)(=O)O)O bmse000819 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 ? ? ? ? 5.1350 0.0000 bmse000819 1 C2 C ? ? ? ? 4.2690 0.5000 bmse000819 1 O3 O ? ? ? ? 6.0010 0.5000 bmse000819 1 O4 O ? ? ? ? 2.5369 -0.5000 bmse000819 1 O5 O ? ? ? ? 2.9030 0.8660 bmse000819 1 O6 O ? ? ? ? 3.9030 -0.8660 bmse000819 1 S7 S ? ? ? ? 3.4030 0.0000 bmse000819 1 H8 H ? ? ? ? 4.7365 -0.4749 bmse000819 1 H9 H ? ? ? ? 5.5335 -0.4749 bmse000819 1 H10 H ? ? ? ? 4.6675 0.9749 bmse000819 1 H11 H ? ? ? ? 3.8705 0.9749 bmse000819 1 H12 H ? ? ? ? 6.5380 0.1900 bmse000819 1 H13 H ? ? ? ? 2.0000 -0.1900 bmse000819 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 bmse000819 1 C2 C2 BMRB bmse000819 1 O3 O3 BMRB bmse000819 1 O4 O4 BMRB bmse000819 1 O5 O5 BMRB bmse000819 1 O6 O6 BMRB bmse000819 1 S7 S7 BMRB bmse000819 1 H8 H8 BMRB bmse000819 1 H9 H9 BMRB bmse000819 1 H10 H10 BMRB bmse000819 1 H11 H11 BMRB bmse000819 1 H12 H12 BMRB bmse000819 1 H13 H13 BMRB bmse000819 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 C2 ? bmse000819 1 2 covalent SING C1 O3 ? bmse000819 1 3 covalent SING C1 H8 ? bmse000819 1 4 covalent SING C1 H9 ? bmse000819 1 5 covalent SING C2 S7 ? bmse000819 1 6 covalent SING C2 H10 ? bmse000819 1 7 covalent SING C2 H11 ? bmse000819 1 8 covalent SING O3 H12 ? bmse000819 1 9 covalent SING O4 S7 ? bmse000819 1 10 covalent SING O4 H13 ? bmse000819 1 11 covalent DOUB O5 S7 ? bmse000819 1 12 covalent DOUB O6 S7 ? bmse000819 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 126596859 sid ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no PubChem 150972 sid ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no PubChem 7866 cid ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no PubChem 7545 sid ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no KEGG C05123 "compound ID" ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no "CAS Registry" 107-36-8 "registry number" ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no "CAS Registry" 1561-99-5 "registry number" ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no "CAS Registry" 1562-00-1 "registry number" ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no "CAS Registry" 51694-03-2 "registry number" ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no "CAS Registry" 57267-78-4 "registry number" ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no EINECS 203-484-3 ? ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no "Beilstein Handbook Reference" 4-04-00-00084 ? ? "Isethionic acid" ? "matching entry" ? bmse000819 1 no NSC 60516 ? ? "Isethionic acid" ? "matching entry" ? bmse000819 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 bmse000819 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000819 _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 2-Hydroxyethanesulfonate "natural abundance" 1 $isethionic_acid ? Solute 20 ? ? mM ? Acros "Isethionic acid, potassium salt" 412630050 bmse000819 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000819 1 3 "sodium phosphate" ? 1 ? ? Buffer 200 ? ? mM ? ? ? ? bmse000819 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000819 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000819 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 bmse000819 _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 bmse000819 1 temperature 298 ? K bmse000819 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000819 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000819 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000819 1 stop_ save_ save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000819 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000819 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Serial_number ? _NMR_spectrometer_probe.Diameter 5 _NMR_spectrometer_probe.Rotor_length ? _NMR_spectrometer_probe.Rotor_composition ? _NMR_spectrometer_probe.Internal_volume ? loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000819 1 stop_ save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000819 _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 "2D J-resolved 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000819 1 2 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000819 1 3 "1D 1H, NOESY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000819 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/isethionic_acid/nmr/bmse000819/1H_1H_JRES/ "Time-domain (raw spectral data)" ? bmse000819 1 1 standards/isethionic_acid/nmr/bmse000819/spectra_png/1H_1H_JRES/00.png "Spectral image" ? bmse000819 1 2 standards/isethionic_acid/nmr/bmse000819/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000819 1 2 standards/isethionic_acid/nmr/bmse000819/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000819 1 2 standards/isethionic_acid/nmr/bmse000819/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000819 1 3 standards/isethionic_acid/nmr/bmse000819/1H_NOESY/ "Time-domain (raw spectral data)" ? bmse000819 1 3 standards/isethionic_acid/nmr/bmse000819/spectra_png/1H_NOESY/00.png "Spectral image" ? bmse000819 1 3 standards/isethionic_acid/nmr/bmse000819/spectra_png/1H_NOESY/01.png "Spectral image" ? bmse000819 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 bmse000819 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000819 1 C 13 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000819 1 stop_ save_