data_bmse000262 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000262 _Entry.Title 3_4_Hydroxyphenyl_pyruvate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _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 3_4_Hydroxyphenyl_pyruvate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000262 2 Ian Lewis ? ? bmse000262 3 Mark Anderson E. ? bmse000262 4 John Markley L. ? bmse000262 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 bmse000262 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000262 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000262 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000262 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000262 5 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000262 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000262 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000262 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000262 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000262 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000262 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000262 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000262 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000262 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000262 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000262 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000262 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000262 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165068 to database loop" bmse000262 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000262 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000262 _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. ? bmse000262 1 2 T. Barrett T. ? ? bmse000262 1 3 D. Benson D. A. ? bmse000262 1 4 S. Bryant S. H. ? bmse000262 1 5 K. Canese K. ? ? bmse000262 1 6 V. Chetvenin V. ? ? bmse000262 1 7 D. Church D. M. ? bmse000262 1 8 M. DiCuccio M. ? ? bmse000262 1 9 R. Edgar R. ? ? bmse000262 1 10 S. Federhen S. ? ? bmse000262 1 11 L. Geer L. Y. ? bmse000262 1 12 W. Helmberg W. ? ? bmse000262 1 13 Y. Kapustin Y. ? ? bmse000262 1 14 D. Kenton D. L. ? bmse000262 1 15 O. Khovayko O. ? ? bmse000262 1 16 D. Lipman D. J. ? bmse000262 1 17 T. Madden T. L. ? bmse000262 1 18 D. Maglott D. R. ? bmse000262 1 19 J. Ostell J. ? ? bmse000262 1 20 K. Pruitt K. D. ? bmse000262 1 21 G. Schuler G. D. ? bmse000262 1 22 L. Schriml L. M. ? bmse000262 1 23 E. Sequeira E. ? ? bmse000262 1 24 S. Sherry S. T. ? bmse000262 1 25 K. Sirotkin K. ? ? bmse000262 1 26 A. Souvorov A. ? ? bmse000262 1 27 G. Starchenko G. ? ? bmse000262 1 28 T. Suzek T. O. ? bmse000262 1 29 R. Tatusov R. ? ? bmse000262 1 30 T. Tatusova T. A. ? bmse000262 1 31 L. Bagner L. ? ? bmse000262 1 32 E. Yaschenko E. ? ? bmse000262 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000262 _Assembly.ID 1 _Assembly.Name 3-(4-Hydroxyphenyl)pyruvate _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 3_4_Hydroxyphenyl_pyruvate 1 $3_4_Hydroxyphenyl_pyruvate yes native no no . . . bmse000262 1 stop_ save_ save_3_4_Hydroxyphenyl_pyruvate _Entity.Sf_category entity _Entity.Sf_framecode 3_4_Hydroxyphenyl_pyruvate _Entity.Entry_ID bmse000262 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 3-(4-Hydroxyphenyl)pyruvate _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 bmse000262 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 bmse000262 _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 $3_4_Hydroxyphenyl_pyruvate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000262 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 bmse000262 _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 $3_4_Hydroxyphenyl_pyruvate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000262 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000262 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-(4-Hydroxyphenyl)pyruvate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) _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 yes _Chem_comp.Formula 'C9 H8 O4' _Chem_comp.Formula_weight 180.1574200000 _Chem_comp.Formula_mono_iso_wt_nat 180.042258745 _Chem_comp.Formula_mono_iso_wt_13C 189.072452285 _Chem_comp.Formula_mono_iso_wt_15N 180.042258745 _Chem_comp.Formula_mono_iso_wt_13C_15N 189.072452285 _Chem_comp.Image_file_name standards/3_4_Hydroxyphenyl_pyruvate/lit/4406.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/3_4_Hydroxyphenyl_pyruvate/lit/4406.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 "Benzenepropanoic acid, 4-hydroxy-alpha-oxo- (9CI)" synonym bmse000262 1 "3-(4-Hydroxyphenyl)pyruvic acid" synonym bmse000262 1 "4-Hydroxyphenylpyruvic acid" synonym bmse000262 1 Testacid synonym bmse000262 1 "Pyruvic acid, p-hydroxyphenyl-" synonym bmse000262 1 "4-Hydroxy alpha-oxobenzenepropanoic acid" synonym bmse000262 1 "3-(p-Hydroxyphenyl)pyruvic acid" synonym bmse000262 1 3-(4-Hydroxyphenyl)pyruvate synonym bmse000262 1 "p-Hydroxyphenylpyruvic acid" synonym bmse000262 1 4-Hydroxyphenylpyruvate synonym bmse000262 1 Testacide synonym bmse000262 1 "(P-HYDROXYPHENYL)PYRUVIC ACID" synonym bmse000262 1 "3-(p-Hydroxyphenyl)-2-oxopropanoic acid" synonym bmse000262 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 "3-(4-hydroxyphenyl)-2-oxo-propanoic acid" IUPAC bmse000262 1 "3-(4-hydroxyphenyl)-2-oxo-propanoic acid" IUPAC_TRADITIONAL bmse000262 1 "3-(4-hydroxyphenyl)-2-oxo-propanoic acid" IUPAC_OPENEYE bmse000262 1 "3-(4-hydroxyphenyl)-2-oxo-propanoic acid" IUPAC_CAS bmse000262 1 "3-(4-hydroxyphenyl)-2-oxo-propanoic acid" IUPAC_SYSTEMATIC bmse000262 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=CC=C1CC(=O)C(=O)O)O bmse000262 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 ? ? ? ? 4.5981 2.8450 bmse000262 1 O2 O ? ? ? ? 2.8660 -3.1550 bmse000262 1 O3 O ? ? ? ? 2.8660 2.8450 bmse000262 1 O4 O ? ? ? ? 4.5981 0.8450 bmse000262 1 C5 C ? ? ? ? 2.8660 0.8450 bmse000262 1 C6 C ? ? ? ? 3.7321 2.3450 bmse000262 1 C7 C ? ? ? ? 3.7321 1.3450 bmse000262 1 C8 C ? ? ? ? 2.8660 -2.1550 bmse000262 1 C9 C ? ? ? ? 2.8660 -0.1550 bmse000262 1 C10 C ? ? ? ? 2.0000 -1.6550 bmse000262 1 C11 C ? ? ? ? 3.7321 -1.6550 bmse000262 1 C12 C ? ? ? ? 3.7321 -0.6550 bmse000262 1 C13 C ? ? ? ? 2.0000 -0.6550 bmse000262 1 H14 H ? ? ? ? 4.5981 3.4650 bmse000262 1 H15 H ? ? ? ? 2.3291 -3.4650 bmse000262 1 H16 H ? ? ? ? 2.6540 1.4276 bmse000262 1 H17 H ? ? ? ? 2.2554 0.7373 bmse000262 1 H18 H ? ? ? ? 1.4631 -1.9650 bmse000262 1 H19 H ? ? ? ? 4.2690 -1.9650 bmse000262 1 H20 H ? ? ? ? 1.4631 -0.3450 bmse000262 1 H21 H ? ? ? ? 4.2690 -0.3450 bmse000262 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 BMRB bmse000262 1 O2 O2 BMRB bmse000262 1 O3 O3 BMRB bmse000262 1 O4 O4 BMRB bmse000262 1 C5 C5 BMRB bmse000262 1 C6 C6 BMRB bmse000262 1 C7 C7 BMRB bmse000262 1 C8 C8 BMRB bmse000262 1 C9 C9 BMRB bmse000262 1 C10 C10 BMRB bmse000262 1 C11 C11 BMRB bmse000262 1 C12 C12 BMRB bmse000262 1 C13 C13 BMRB bmse000262 1 H14 H14 BMRB bmse000262 1 H15 H15 BMRB bmse000262 1 H16 H16 BMRB bmse000262 1 H17 H17 BMRB bmse000262 1 H18 H18 BMRB bmse000262 1 H19 H19 BMRB bmse000262 1 H20 H20 BMRB bmse000262 1 H21 H21 BMRB bmse000262 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 C6 ? bmse000262 1 2 covalent SING O1 H14 ? bmse000262 1 3 covalent SING O2 C8 ? bmse000262 1 4 covalent SING O2 H15 ? bmse000262 1 5 covalent DOUB O3 C6 ? bmse000262 1 6 covalent DOUB O4 C7 ? bmse000262 1 7 covalent SING C5 C7 ? bmse000262 1 8 covalent SING C5 C9 ? bmse000262 1 9 covalent SING C5 H16 ? bmse000262 1 10 covalent SING C5 H17 ? bmse000262 1 11 covalent SING C6 C7 ? bmse000262 1 12 covalent SING C8 C10 ? bmse000262 1 13 covalent DOUB C8 C11 ? bmse000262 1 14 covalent DOUB C9 C12 ? bmse000262 1 15 covalent SING C9 C13 ? bmse000262 1 16 covalent DOUB C10 C13 ? bmse000262 1 17 covalent SING C10 H18 ? bmse000262 1 18 covalent SING C11 C12 ? bmse000262 1 19 covalent SING C11 H19 ? bmse000262 1 20 covalent SING C12 H21 ? bmse000262 1 21 covalent SING C13 H20 ? bmse000262 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 85165068 sid ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no PubChem 152264 sid ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no PubChem 4406 sid ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no PubChem 979 cid ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no KEGG C01179 "compound ID" ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no ChemIDplus 000156398 ? ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no "CAS Registry" 156-39-8 "registry number" ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no EINECS 205-852-9 ? ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no "Beilstein Handbook Reference" 4-10-00-03630 ? ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 1 no PDB ENO "Chemical Component" ? 3-(4-Hydroxyphenyl)pyruvate ? "matching entry" ? bmse000262 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 bmse000262 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000262 _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 3-(4-Hydroxyphenyl)pyruvate "natural abundance" 1 $3_4_Hydroxyphenyl_pyruvate ? Solute 100 ? ? mM ? Aldrich 3-(4-Hydroxyphenyl)pyruvate 11,428-6 bmse000262 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000262 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000262 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000262 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000262 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 bmse000262 _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 bmse000262 1 temperature 298 ? K bmse000262 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000262 _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" ? ? bmse000262 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000262 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000262 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000262 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000262 2 Processing bmse000262 2 "Data analysis" bmse000262 2 "Peak picking" bmse000262 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000262 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _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" ? ? bmse000262 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000262 3 "Peak picking" bmse000262 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000262 _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_400 ? ? bmse000262 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000262 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000262 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000262 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000262 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000262 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/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/1H/* "Time-domain (raw spectral data)" ? bmse000262 1 1 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/peak_lists/1H.list "Peak lists" ? bmse000262 1 1 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/spectra_png/1H.png "Spectral image" ? bmse000262 1 2 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000262 1 2 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000262 1 3 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/13C/* "Time-domain (raw spectral data)" ? bmse000262 1 3 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/peak_lists/13C.list "Peak lists" ? bmse000262 1 3 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/spectra_png/13C.png "Spectral image" ? bmse000262 1 4 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000262 1 4 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/peak_lists/DEPT_90.list "Peak lists" ? bmse000262 1 4 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/spectra_png/DEPT_90.png "Spectral image" ? bmse000262 1 5 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000262 1 5 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/peak_lists/DEPT_135.list "Peak lists" ? bmse000262 1 5 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/spectra_png/DEPT_135.png "Spectral image" ? bmse000262 1 6 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000262 1 6 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000262 1 6 standards/3_4_Hydroxyphenyl_pyruvate/nmr/bmse000262/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000262 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 bmse000262 _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 ? ? ? bmse000262 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000262 1 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 bmse000262 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _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" ? 4807.69230769231 ? ? bmse000262 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 2 $software_2 ? ? bmse000262 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000262 1 2 ? ? bmse000262 1 3 ? ? bmse000262 1 4 ? ? bmse000262 1 5 ? ? bmse000262 1 6 ? ? bmse000262 1 7 ? ? bmse000262 1 8 ? ? bmse000262 1 9 ? ? bmse000262 1 10 ? ? bmse000262 1 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 1.33 ? Height bmse000262 1 2 1.65 ? Height bmse000262 1 3 10.22 ? Height bmse000262 1 4 12.33 ? Height bmse000262 1 5 12.50 ? Height bmse000262 1 6 10.66 ? Height bmse000262 1 7 1.50 ? Height bmse000262 1 8 1.32 ? Height bmse000262 1 9 0.67 ? Height bmse000262 1 10 1.01 ? Height bmse000262 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.1798 ? ? ? ? bmse000262 1 2 1 7.1584 ? ? ? ? bmse000262 1 3 1 7.1369 ? ? ? ? bmse000262 1 4 1 7.1157 ? ? ? ? bmse000262 1 5 1 6.8922 ? ? ? ? bmse000262 1 6 1 6.8709 ? ? ? ? bmse000262 1 7 1 6.8317 ? ? ? ? bmse000262 1 8 1 6.8103 ? ? ? ? bmse000262 1 9 1 6.7964 ? ? ? ? bmse000262 1 10 1 3.9790 ? ? ? ? bmse000262 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000262 _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 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" ? 25062.656641604 ? ? bmse000262 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 2 $software_2 ? ? bmse000262 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000262 3 2 ? ? bmse000262 3 3 ? ? bmse000262 3 4 ? ? bmse000262 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 1.30 ? Height bmse000262 3 2 7.91 ? Height bmse000262 3 3 12.50 ? Height bmse000262 3 4 1.45 ? Height bmse000262 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 157.3242 ? ? ? ? bmse000262 3 2 1 133.8650 ? ? ? ? bmse000262 3 3 1 118.3826 ? ? ? ? bmse000262 3 4 1 117.7478 ? ? ? ? bmse000262 3 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 bmse000262 _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 4 _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" ? 18115.9420289855 ? ? bmse000262 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 2 $software_2 ? ? bmse000262 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000262 4 2 ? ? bmse000262 4 3 ? ? bmse000262 4 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 7.09 ? Height bmse000262 4 2 11.66 ? Height bmse000262 4 3 1.35 ? Height bmse000262 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.8674 ? ? ? ? bmse000262 4 2 1 118.3855 ? ? ? ? bmse000262 4 3 1 117.7509 ? ? ? ? bmse000262 4 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 bmse000262 _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 5 _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" ? 18115.9420289855 ? ? bmse000262 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 2 $software_2 ? ? bmse000262 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000262 5 2 ? ? bmse000262 5 3 ? ? bmse000262 5 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 5.26 ? Height bmse000262 5 2 8.50 ? Height bmse000262 5 3 1.05 ? Height bmse000262 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.8672 ? positive ? ? ? ? bmse000262 5 2 1 118.3852 ? positive ? ? ? ? bmse000262 5 3 1 117.7506 ? positive ? ? ? ? bmse000262 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000262 _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 6 _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" ? 4807.69230769231 ? ? bmse000262 6 2 C 13 "Full C" ? 3018.8679245283 ? ? bmse000262 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 ? ? bmse000262 6 3 $software_3 ? ? bmse000262 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000262 6 2 ? ? bmse000262 6 3 ? ? bmse000262 6 4 ? ? bmse000262 6 5 ? ? bmse000262 6 6 ? ? bmse000262 6 7 ? ? bmse000262 6 8 ? ? bmse000262 6 9 ? ? bmse000262 6 10 ? ? bmse000262 6 11 ? ? bmse000262 6 12 ? ? bmse000262 6 13 ? ? bmse000262 6 14 ? ? bmse000262 6 15 ? ? bmse000262 6 16 ? ? bmse000262 6 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 1.381669e+07 ? Height bmse000262 6 1 2.539062e+07 ? Volume bmse000262 6 2 1.375966e+07 ? Height bmse000262 6 2 4.770534e+07 ? Volume bmse000262 6 3 5.078926e+07 ? Height bmse000262 6 3 3.595843e+08 ? Volume bmse000262 6 4 6.012551e+07 ? Height bmse000262 6 4 4.169171e+08 ? Volume bmse000262 6 5 3.385355e+08 ? Height bmse000262 6 5 2.057017e+09 ? Volume bmse000262 6 6 3.163217e+07 ? Height bmse000262 6 6 2.320305e+08 ? Volume bmse000262 6 7 3.764708e+08 ? Height bmse000262 6 7 2.448010e+09 ? Volume bmse000262 6 8 1.647062e+07 ? Height bmse000262 6 8 4.904700e+07 ? Volume bmse000262 6 9 9.530416e+06 ? Height bmse000262 6 9 8.668489e+06 ? Volume bmse000262 6 10 3.450816e+08 ? Height bmse000262 6 10 2.519910e+09 ? Volume bmse000262 6 11 4.331111e+07 ? Height bmse000262 6 11 3.419350e+08 ? Volume bmse000262 6 12 3.573444e+08 ? Height bmse000262 6 12 2.581958e+09 ? Volume bmse000262 6 13 9.462109e+06 ? Height bmse000262 6 13 9.353651e+06 ? Volume bmse000262 6 14 5.318892e+07 ? Height bmse000262 6 14 3.131419e+08 ? Volume bmse000262 6 15 5.131224e+07 ? Height bmse000262 6 15 3.922196e+08 ? Volume bmse000262 6 16 1.241128e+07 ? Height bmse000262 6 16 3.660602e+07 ? Volume bmse000262 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.438 ? ? 3.186 ? bmse000262 6 1 2 7.671 ? ? 2.386 ? bmse000262 6 2 1 133.433 ? ? 2.807 ? bmse000262 6 2 2 7.650 ? ? 2.767 ? bmse000262 6 3 1 134.258 ? ? 2.337 ? bmse000262 6 3 2 7.185 ? ? 2.833 ? bmse000262 6 4 1 134.255 ? ? 2.387 ? bmse000262 6 4 2 7.165 ? ? 2.845 ? bmse000262 6 5 1 133.872 ? ? 2.425 ? bmse000262 6 5 2 7.143 ? ? 2.561 ? bmse000262 6 6 1 118.393 ? ? 3.104 ? bmse000262 6 6 2 7.135 ? ? 3.213 ? bmse000262 6 7 1 133.874 ? ? 2.267 ? bmse000262 6 7 2 7.122 ? ? 3.108 ? bmse000262 6 8 1 118.264 ? ? 2.375 ? bmse000262 6 8 2 6.927 ? ? 2.763 ? bmse000262 6 9 1 118.619 ? ? 2.318 ? bmse000262 6 9 2 6.897 ? ? 2.519 ? bmse000262 6 10 1 118.389 ? ? 2.562 ? bmse000262 6 10 2 6.898 ? ? 2.765 ? bmse000262 6 11 1 133.872 ? ? 2.728 ? bmse000262 6 11 2 6.887 ? ? 3.353 ? bmse000262 6 12 1 118.394 ? ? 2.453 ? bmse000262 6 12 2 6.878 ? ? 2.836 ? bmse000262 6 13 1 118.599 ? ? 2.098 ? bmse000262 6 13 2 6.873 ? ? 2.765 ? bmse000262 6 14 1 117.758 ? ? 2.461 ? bmse000262 6 14 2 6.838 ? ? 2.631 ? bmse000262 6 15 1 117.757 ? ? 2.355 ? bmse000262 6 15 2 6.817 ? ? 3.361 ? bmse000262 6 16 1 119.074 ? ? 2.449 ? bmse000262 6 16 2 6.803 ? ? 2.560 ? bmse000262 6 stop_ save_