data_bmse000046 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000046 _Entry.Title malic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _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.Details ? _Entry.BMRB_internal_directory_name malic_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 Francisca Jofre F. ? ? bmse000046 2 Mark Anderson M. E. ? bmse000046 3 John Markley J. L. ? bmse000046 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 bmse000046 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000046 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000046 "1H chemical shifts" 5 bmse000046 stop_ loop_ _Release.Release_number _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" bmse000046 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000046 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000046 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000046 5 2007-10-25 2007-10-25 update Author "Assignments provided by Francisca Jofre" bmse000046 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000046 7 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000046 8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000046 9 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000046 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000046 11 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000046 12 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000046 13 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000046 14 2010-12-21 2010-12-21 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000046 15 2010-12-21 2010-12-21 update BMRB "Replaced spectral data with new data and images" bmse000046 16 2011-02-10 2011-02-10 update BMRB "Reprocessed assignments for new data" bmse000046 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000046 18 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000046 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000046 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from malic_acid for database consistency" bmse000046 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000046 22 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000046 23 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000046 24 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000046 25 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000046 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000046 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164894 to database loop" bmse000046 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000046 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000046 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000046 _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. ? bmse000046 1 2 T. Barrett T. ? ? bmse000046 1 3 D. Benson D. A. ? bmse000046 1 4 S. Bryant S. H. ? bmse000046 1 5 K. Canese K. ? ? bmse000046 1 6 V. Chetvenin V. ? ? bmse000046 1 7 D. Church D. M. ? bmse000046 1 8 M. DiCuccio M. ? ? bmse000046 1 9 R. Edgar R. ? ? bmse000046 1 10 S. Federhen S. ? ? bmse000046 1 11 L. Geer L. Y. ? bmse000046 1 12 W. Helmberg W. ? ? bmse000046 1 13 Y. Kapustin Y. ? ? bmse000046 1 14 D. Kenton D. L. ? bmse000046 1 15 O. Khovayko O. ? ? bmse000046 1 16 D. Lipman D. J. ? bmse000046 1 17 T. Madden T. L. ? bmse000046 1 18 D. Maglott D. R. ? bmse000046 1 19 J. Ostell J. ? ? bmse000046 1 20 K. Pruitt K. D. ? bmse000046 1 21 G. Schuler G. D. ? bmse000046 1 22 L. Schriml L. M. ? bmse000046 1 23 E. Sequeira E. ? ? bmse000046 1 24 S. Sherry S. T. ? bmse000046 1 25 K. Sirotkin K. ? ? bmse000046 1 26 A. Souvorov A. ? ? bmse000046 1 27 G. Starchenko G. ? ? bmse000046 1 28 T. Suzek T. O. ? bmse000046 1 29 R. Tatusov R. ? ? bmse000046 1 30 T. Tatusova T. A. ? bmse000046 1 31 L. Bagner L. ? ? bmse000046 1 32 E. Yaschenko E. ? ? bmse000046 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000046 _Assembly.ID 1 _Assembly.Name 'Malic 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 malic_acid 1 $malic_acid yes native no no . . . bmse000046 1 stop_ save_ save_malic_acid _Entity.Sf_category entity _Entity.Sf_framecode malic_acid _Entity.Entry_ID bmse000046 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name malic_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 bmse000046 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 bmse000046 _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 $malic_acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000046 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 bmse000046 _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 $malic_acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000046 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000046 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Malic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) _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 H6 O5' _Chem_comp.Formula_weight 134.0874400000 _Chem_comp.Formula_mono_iso_wt_nat 134.021523303 _Chem_comp.Formula_mono_iso_wt_13C 138.034942654 _Chem_comp.Formula_mono_iso_wt_15N 134.021523303 _Chem_comp.Formula_mono_iso_wt_13C_15N 138.034942654 _Chem_comp.Image_file_name standards/malic_acid/lit/3977.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/malic_acid/lit/3977.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 hydroxybutandiova [Czech]" synonym bmse000046 1 "Kyselina jablecna" synonym bmse000046 1 Musashi-no-Ringosan synonym bmse000046 1 "Hydroxysuccinic acid" synonym bmse000046 1 "DL-Malic acid" synonym bmse000046 1 "(+-)-1-Hydroxy-1,2-ethanedicarboxylic acid" synonym bmse000046 1 "Kyselina jablecna [Czech]" synonym bmse000046 1 "2-Hydroxybutanedioic acid" synonym bmse000046 1 "Pomalus acid" synonym bmse000046 1 "2-Hydroxyethane-1,2-dicarboxylic acid" synonym bmse000046 1 Malate synonym bmse000046 1 "Malic acid, dl-" synonym bmse000046 1 "alpha-Hydroxysuccinic acid" synonym bmse000046 1 "Deoxytetraric acid" synonym bmse000046 1 "MALIC ACID" synonym bmse000046 1 "Succinic acid, hydroxy-" synonym bmse000046 1 Hydroxybutandisaeure synonym bmse000046 1 "Malic acid" synonym bmse000046 1 Monohydroxybernsteinsaeure synonym bmse000046 1 "Hydroxybutanedioic acid" synonym bmse000046 1 "Butanedioic acid, hydroxy-" synonym bmse000046 1 "R,S(+-)-Malic acid" synonym bmse000046 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-hydroxybutanedioic acid" IUPAC bmse000046 1 "2-hydroxysuccinic acid" IUPAC_TRADITIONAL bmse000046 1 "2-hydroxybutanedioic acid" IUPAC_CAS bmse000046 1 "2-hydroxybutanedioic acid" IUPAC_OPENEYE bmse000046 1 "2-hydroxybutanedioic acid" IUPAC_SYSTEMATIC bmse000046 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(C(C(=O)O)O)C(=O)O bmse000046 1 canonical C(C(C(=O)O)O)C(=O)O bmse000046 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 ? ? ? ? 4.2690 0.4050 bmse000046 1 C2 C ? ? ? ? 6.0010 0.4050 bmse000046 1 C3 C ? ? ? ? 3.4030 -0.0950 bmse000046 1 C4 C ? ? ? ? 5.1350 -0.0950 bmse000046 1 O5 O ? ? ? ? 6.0010 1.4050 bmse000046 1 O6 O ? ? ? ? 3.4030 -1.0950 bmse000046 1 O7 O ? ? ? ? 6.8671 -0.0950 bmse000046 1 O8 O ? ? ? ? 2.5369 0.4050 bmse000046 1 O9 O ? ? ? ? 5.1350 -1.0950 bmse000046 1 H10 H ? ? ? ? 4.6675 0.8799 bmse000046 1 H11 H ? ? ? ? 3.8705 0.8799 bmse000046 1 H12 H ? ? ? ? 5.6719 -0.4050 bmse000046 1 H13 H ? ? ? ? 7.4040 0.2150 bmse000046 1 H14 H ? ? ? ? 2.0000 0.0950 bmse000046 1 H15 H ? ? ? ? 4.5981 -1.4050 bmse000046 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 bmse000046 1 C2 C2 BMRB bmse000046 1 C3 C3 BMRB bmse000046 1 C4 C4 BMRB bmse000046 1 O5 O5 BMRB bmse000046 1 O6 O6 BMRB bmse000046 1 O7 O7 BMRB bmse000046 1 O8 O8 BMRB bmse000046 1 O9 O9 BMRB bmse000046 1 H10 H10 BMRB bmse000046 1 H11 H11 BMRB bmse000046 1 H12 H12 BMRB bmse000046 1 H13 H13 BMRB bmse000046 1 H14 H14 BMRB bmse000046 1 H15 H15 BMRB bmse000046 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 C3 ? bmse000046 1 2 covalent SING C1 C4 ? bmse000046 1 3 covalent SING C1 H10 ? bmse000046 1 4 covalent SING C1 H11 ? bmse000046 1 5 covalent SING C2 C4 ? bmse000046 1 6 covalent DOUB C2 O5 ? bmse000046 1 7 covalent SING C2 O7 ? bmse000046 1 8 covalent DOUB C3 O6 ? bmse000046 1 9 covalent SING C3 O8 ? bmse000046 1 10 covalent SING C4 O9 ? bmse000046 1 11 covalent SING C4 H12 ? bmse000046 1 12 covalent SING O7 H13 ? bmse000046 1 13 covalent SING O8 H14 ? bmse000046 1 14 covalent SING O9 H15 ? bmse000046 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 85164894 sid ? "Malic acid" ? "matching entry" ? bmse000046 1 no PubChem 165921 sid ? "Malic acid" ? "matching entry" ? bmse000046 1 no PubChem 525 cid ? "Malic acid" ? "matching entry" ? bmse000046 1 no PubChem 222656 cid ? "Malic acid" ? "matching entry" ? bmse000046 1 no PubChem 92824 cid ? "Malic acid" ? "matching entry" ? bmse000046 1 no PubChem 3977 sid ? "Malic acid" ? "matching entry" ? bmse000046 1 no KEGG C00711 "compound ID" ? "Malic acid" ? "matching entry" ? bmse000046 1 no "CAS Registry" 41308-42-3 "registry number" ? "Malic acid" ? "matching entry" ? bmse000046 1 no "CAS Registry" 617-48-1 "registry number" ? "Malic acid" ? "matching entry" ? bmse000046 1 no "CAS Registry" 676-46-0 "registry number" ? "Malic acid" ? "matching entry" ? bmse000046 1 no "CAS Registry" 6915-15-7 "registry number" ? "Malic acid" ? "matching entry" ? bmse000046 1 no CHEBI 6650 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no EINECS 230-022-8 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no CCRIS 6567 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no NSC 25941 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no "FEMA No." 2655 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no EINECS 210-514-9 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no CCRIS 2950 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no "FEMA Number" 2655 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no HSDB 1202 ? ? "Malic acid" ? "matching entry" ? bmse000046 1 no PDB MLT "Chemical Component" ? "Malic acid" ? "matching entry" ? bmse000046 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 bmse000046 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000046 _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 "DL-Malic Acid" "natural abundance" 1 $malic_acid ? Solute 100 ? ? mM ? sigma/aldrich "DL-Malic Acid" ? bmse000046 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000046 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000046 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000046 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000046 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000046 _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 "DL-Malic Acid" "natural abundance" 1 $malic_acid ? Solute 0.5 ? ? mM ? sigma/aldrich "DL-Malic Acid" ? bmse000046 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000046 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000046 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000046 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000046 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000046 _Sample.ID 3 _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 "DL-Malic Acid" "natural abundance" 1 $malic_acid ? Solute 2.0 ? ? mM ? sigma/aldrich "DL-Malic Acid" ? bmse000046 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000046 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000046 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000046 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000046 3 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 bmse000046 _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 bmse000046 1 temperature 298 ? K bmse000046 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000046 _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" ? ? bmse000046 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000046 1 Processing bmse000046 1 "Data analysis" bmse000046 1 "Peak picking" bmse000046 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000046 _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 bmse000046 _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" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000046 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/malic_acid/nmr/bmse000046/1H.5/* "Time-domain (raw spectral data)" ? bmse000046 1 1 standards/malic_acid/nmr/bmse000046/spectra_png/1H.5/00.png "Spectral image" ? bmse000046 1 1 standards/malic_acid/nmr/bmse000046/spectra_png/1H.5/01.png "Spectral image" ? bmse000046 1 2 standards/malic_acid/nmr/bmse000046/1H_2/* "Time-domain (raw spectral data)" ? bmse000046 1 2 standards/malic_acid/nmr/bmse000046/spectra_png/1H_2/00.png "Spectral image" ? bmse000046 1 2 standards/malic_acid/nmr/bmse000046/spectra_png/1H_2/01.png "Spectral image" ? bmse000046 1 3 standards/malic_acid/nmr/bmse000046/1H/* "Time-domain (raw spectral data)" ? bmse000046 1 3 standards/malic_acid/nmr/bmse000046/spectra_png/1H/00.png "Spectral image" ? bmse000046 1 3 standards/malic_acid/nmr/bmse000046/spectra_png/1H/01.png "Spectral image" ? bmse000046 1 4 standards/malic_acid/nmr/bmse000046/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000046 1 4 standards/malic_acid/nmr/bmse000046/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000046 1 4 standards/malic_acid/nmr/bmse000046/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000046 1 5 standards/malic_acid/nmr/bmse000046/13C/* "Time-domain (raw spectral data)" ? bmse000046 1 5 standards/malic_acid/nmr/bmse000046/spectra_png/13C/00.png "Spectral image" ? bmse000046 1 5 standards/malic_acid/nmr/bmse000046/spectra_png/13C/01.png "Spectral image" ? bmse000046 1 5 standards/malic_acid/nmr/bmse000046/spectra_png/13C/02.png "Spectral image" ? bmse000046 1 6 standards/malic_acid/nmr/bmse000046/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000046 1 6 standards/malic_acid/nmr/bmse000046/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000046 1 7 standards/malic_acid/nmr/bmse000046/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000046 1 7 standards/malic_acid/nmr/bmse000046/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000046 1 7 standards/malic_acid/nmr/bmse000046/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000046 1 8 standards/malic_acid/nmr/bmse000046/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000046 1 8 standards/malic_acid/nmr/bmse000046/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000046 1 8 standards/malic_acid/nmr/bmse000046/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000046 1 9 standards/malic_acid/nmr/bmse000046/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000046 1 9 standards/malic_acid/nmr/bmse000046/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000046 1 9 standards/malic_acid/nmr/bmse000046/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000046 1 10 standards/malic_acid/nmr/bmse000046/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000046 1 10 standards/malic_acid/nmr/bmse000046/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000046 1 10 standards/malic_acid/nmr/bmse000046/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000046 1 11 standards/malic_acid/nmr/bmse000046/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000046 1 11 standards/malic_acid/nmr/bmse000046/spectra_png/1H_13C_HSQC_SW_small/00.jpg "Spectral image" ? bmse000046 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 bmse000046 _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 ? ? ? bmse000046 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000046 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000046 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000046 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000046 1 3 "1D 1H" 1 $sample_1 bmse000046 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000046 1 5 "1D 13C" 1 $sample_1 bmse000046 1 6 "1D DEPT90" 1 $sample_1 bmse000046 1 7 "1D DEPT135" 1 $sample_1 bmse000046 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000046 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000046 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000046 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000046 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 45.358 ? ? 1 ? ? ? C1 ? bmse000046 1 2 1 1 1 C2 C 13 183.803 ? ? 4 ? ? ? C2 ? bmse000046 1 3 1 1 1 C2 C 13 182.576 ? ? 4 ? ? ? C2 ? bmse000046 1 4 1 1 1 C3 C 13 183.803 ? ? 4 ? ? ? C3 ? bmse000046 1 5 1 1 1 C3 C 13 182.576 ? ? 4 ? ? ? C3 ? bmse000046 1 6 1 1 1 C4 C 13 73.086 ? ? 1 ? ? ? C4 ? bmse000046 1 7 1 1 1 H10 H 1 2.641 ? ? 2 ? ? ? H10 ? bmse000046 1 8 1 1 1 H10 H 1 2.334 ? ? 2 ? ? ? H10 ? bmse000046 1 9 1 1 1 H11 H 1 2.641 ? ? 2 ? ? ? H11 ? bmse000046 1 10 1 1 1 H11 H 1 2.335 ? ? 2 ? ? ? H11 ? bmse000046 1 11 1 1 1 H12 H 1 4.272 ? ? 1 ? ? ? H12 ? bmse000046 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000046 1 1 4 bmse000046 1 2 3 bmse000046 1 2 5 bmse000046 1 3 7 bmse000046 1 3 9 bmse000046 1 4 8 bmse000046 1 5 10 bmse000046 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000046 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000046 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000046 1 2 ? ? bmse000046 1 3 ? ? bmse000046 1 4 ? ? bmse000046 1 5 ? ? bmse000046 1 6 ? ? bmse000046 1 7 ? ? bmse000046 1 8 ? ? bmse000046 1 9 ? ? bmse000046 1 10 ? ? bmse000046 1 11 ? ? bmse000046 1 12 ? ? bmse000046 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.89 ? Height bmse000046 1 2 1.01 ? Height bmse000046 1 3 1.02 ? Height bmse000046 1 4 1.03 ? Height bmse000046 1 5 1.49 ? Height bmse000046 1 6 1.52 ? Height bmse000046 1 7 1.82 ? Height bmse000046 1 8 1.81 ? Height bmse000046 1 9 1.72 ? Height bmse000046 1 10 1.68 ? Height bmse000046 1 11 1.42 ? Height bmse000046 1 12 1.39 ? Height bmse000046 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.3048 ? bmse000046 1 2 1 4.2989 ? bmse000046 1 3 1 4.2840 ? bmse000046 1 4 1 4.2782 ? bmse000046 1 5 1 2.6754 ? bmse000046 1 6 1 2.6696 ? bmse000046 1 7 1 2.6447 ? bmse000046 1 8 1 2.6388 ? bmse000046 1 9 1 2.3680 ? bmse000046 1 10 1 2.3472 ? bmse000046 1 11 1 2.3373 ? bmse000046 1 12 1 2.3165 ? bmse000046 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000046 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000046 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000046 2 2 ? ? bmse000046 2 3 ? ? bmse000046 2 4 ? ? bmse000046 2 5 ? ? bmse000046 2 6 ? ? bmse000046 2 7 ? ? bmse000046 2 8 ? ? bmse000046 2 9 ? ? bmse000046 2 10 ? ? bmse000046 2 11 ? ? bmse000046 2 12 ? ? bmse000046 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.55 ? Height bmse000046 2 2 0.59 ? Height bmse000046 2 3 0.60 ? Height bmse000046 2 4 0.57 ? Height bmse000046 2 5 0.58 ? Height bmse000046 2 6 0.59 ? Height bmse000046 2 7 0.71 ? Height bmse000046 2 8 0.70 ? Height bmse000046 2 9 0.68 ? Height bmse000046 2 10 0.66 ? Height bmse000046 2 11 0.57 ? Height bmse000046 2 12 0.55 ? Height bmse000046 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.3047 ? bmse000046 2 2 1 4.2989 ? bmse000046 2 3 1 4.2839 ? bmse000046 2 4 1 4.2781 ? bmse000046 2 5 1 2.6750 ? bmse000046 2 6 1 2.6691 ? bmse000046 2 7 1 2.6442 ? bmse000046 2 8 1 2.6384 ? bmse000046 2 9 1 2.3677 ? bmse000046 2 10 1 2.3469 ? bmse000046 2 11 1 2.3370 ? bmse000046 2 12 1 2.3162 ? bmse000046 2 stop_ save_ 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 bmse000046 _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 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000046 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000046 3 2 ? ? bmse000046 3 3 ? ? bmse000046 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 ? integration bmse000046 3 2 1 0.5 integration bmse000046 3 3 1 0.5 integration bmse000046 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.272 ? ? ? dd bmse000046 3 2 1 2.641 ? ? ? dd bmse000046 3 3 1 2.334 ? ? ? dd bmse000046 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.272 ? ? ? 1 1 1 1 H12 ? bmse000046 3 2 1 ? ? 2.641 ? ? ? 1 1 1 1 H10 ? bmse000046 3 2 1 ? ? 2.641 ? ? ? 1 1 1 1 H11 ? bmse000046 3 3 1 ? ? 2.334 ? ? ? 1 1 1 1 H10 ? bmse000046 3 3 1 ? ? 2.334 ? ? ? 1 1 1 1 H11 ? bmse000046 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000046 3 2 ? ? bmse000046 3 3 ? ? bmse000046 3 4 ? ? bmse000046 3 5 ? ? bmse000046 3 6 ? ? bmse000046 3 7 ? ? bmse000046 3 8 ? ? bmse000046 3 9 ? ? bmse000046 3 10 ? ? bmse000046 3 11 ? ? bmse000046 3 12 ? ? bmse000046 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 20552996 ? Height bmse000046 3 2 22564772 ? Height bmse000046 3 3 22440890 ? Height bmse000046 3 4 22461258 ? Height bmse000046 3 5 36598148 ? Height bmse000046 3 6 38217744 ? Height bmse000046 3 7 43851264 ? Height bmse000046 3 8 45621148 ? Height bmse000046 3 9 40420892 ? Height bmse000046 3 10 40080376 ? Height bmse000046 3 11 34144340 ? Height bmse000046 3 12 31544882 ? Height bmse000046 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.283 ? bmse000046 3 2 1 4.278 ? bmse000046 3 3 1 4.263 ? bmse000046 3 4 1 4.257 ? bmse000046 3 5 1 2.659 ? bmse000046 3 6 1 2.653 ? bmse000046 3 7 1 2.627 ? bmse000046 3 8 1 2.622 ? bmse000046 3 9 1 2.359 ? bmse000046 3 10 1 2.338 ? bmse000046 3 11 1 2.328 ? bmse000046 3 12 1 2.307 ? bmse000046 3 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 bmse000046 _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 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000046 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000046 4 2 ? ? bmse000046 4 3 ? ? bmse000046 4 4 ? ? bmse000046 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 183.803 ? ? ? ? bmse000046 4 2 1 182.576 ? ? ? ? bmse000046 4 3 1 73.086 ? ? ? ? bmse000046 4 4 1 45.358 ? ? ? ? bmse000046 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 183.803 ? ? ? 1 1 1 1 C2 ? bmse000046 4 1 1 ? ? 183.803 ? ? ? 1 1 1 1 C3 ? bmse000046 4 2 1 ? ? 182.576 ? ? ? 1 1 1 1 C2 ? bmse000046 4 2 1 ? ? 182.576 ? ? ? 1 1 1 1 C3 ? bmse000046 4 3 1 ? ? 73.086 ? ? ? 1 1 1 1 C4 ? bmse000046 4 4 1 ? ? 45.358 ? ? ? 1 1 1 1 C1 ? bmse000046 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000046 4 2 ? ? bmse000046 4 3 ? ? bmse000046 4 4 ? ? bmse000046 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 100547032 ? Height bmse000046 4 2 106768824 ? Height bmse000046 4 3 237833280 ? Height bmse000046 4 4 238418480 ? Height bmse000046 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 183.828 ? bmse000046 4 2 1 182.597 ? bmse000046 4 3 1 73.106 ? bmse000046 4 4 1 45.378 ? bmse000046 4 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 bmse000046 _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 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000046 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000046 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 73.086 ? ? ? ? bmse000046 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 73.086 ? ? ? 1 1 1 1 C4 ? bmse000046 5 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 bmse000046 _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 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000046 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000046 6 2 ? ? bmse000046 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 73.086 ? positive ? ? bmse000046 6 2 1 45.356 ? negative ? ? bmse000046 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 73.086 ? ? ? 1 1 1 1 C4 ? bmse000046 6 2 1 ? ? 45.356 ? ? ? 1 1 1 1 C1 ? bmse000046 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000046 _Spectral_peak_list.ID 7 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000046 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000046 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000046 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000046 7 2 ? ? bmse000046 7 3 ? ? bmse000046 7 4 ? ? bmse000046 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.290 ? ? ? 1JCH bmse000046 7 1 2 73.164 ? ? ? 1JCH bmse000046 7 2 1 2.669 ? ? ? 1JCH bmse000046 7 2 2 45.347 ? ? ? 1JCH bmse000046 7 3 1 2.363 ? ? ? 1JCH bmse000046 7 3 2 45.347 ? ? ? 1JCH bmse000046 7 4 1 4.287 ? ? ? LR bmse000046 7 4 2 45.320 ? ? ? LR bmse000046 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.290 ? ? ? 1 1 1 1 H12 ? bmse000046 7 1 2 ? ? 73.164 ? ? ? 1 1 1 1 C4 ? bmse000046 7 2 1 ? ? 2.669 ? ? ? 1 1 1 1 H10 ? bmse000046 7 2 1 ? ? 2.669 ? ? ? 1 1 1 1 H11 ? bmse000046 7 2 2 ? ? 45.347 ? ? ? 1 1 1 1 C1 ? bmse000046 7 3 1 ? ? 2.363 ? ? ? 1 1 1 1 H10 ? bmse000046 7 3 1 ? ? 2.363 ? ? ? 1 1 1 1 H11 ? bmse000046 7 3 2 ? ? 45.347 ? ? ? 1 1 1 1 C1 ? bmse000046 7 4 1 ? ? 4.287 ? ? ? 1 1 1 1 H12 ? bmse000046 7 4 2 ? ? 45.320 ? ? ? 1 1 1 1 C1 ? bmse000046 7 stop_ save_