data_bmse001160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001160 _Entry.Title ; 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001160 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 Maria Nesterova M. . . bmse001160 2 Lawrence Clos L. J. II bmse001160 3 Christopher Stancic C. . . bmse001160 4 Mark Anderson M. E. . bmse001160 5 John Markley J. L. . bmse001160 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001160 spectral_peak_list 5 bmse001160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 16 bmse001160 '1H chemical shifts' 27 bmse001160 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-02-17 . original BMRB . bmse001160 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001160 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001160 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001160 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001160 1 2 Tanya Barrett T. . bmse001160 1 3 Dennis Benson D. A. bmse001160 1 4 Stephen Bryant S. H. bmse001160 1 5 Kathi Canese K. . bmse001160 1 6 Vyacheslav Chetvenin V. . bmse001160 1 7 Deanna Church D. M. bmse001160 1 8 Michael DiCuccio M. . bmse001160 1 9 Ron Edgar R. . bmse001160 1 10 Scott Federhen S. . bmse001160 1 11 Lewis Geer L. Y. bmse001160 1 13 Yuri Kapustin Y. . bmse001160 1 14 Oleg Khovayko O. . bmse001160 1 15 David Landsman D. . bmse001160 1 16 David Lipman D. J. bmse001160 1 17 Thomas Madden T. L. bmse001160 1 18 Donna Maglott D. R. bmse001160 1 19 James Ostell J. . bmse001160 1 20 Vadim Miller V. . bmse001160 1 21 Kim Pruitt K. D. bmse001160 1 22 Gregory Schuler G. D. bmse001160 1 23 Edwin Sequeira E. . bmse001160 1 24 Steven Sherry S. T. bmse001160 1 25 Karl Sirotkin K. . bmse001160 1 26 Alexandre Souvorov A. . bmse001160 1 27 Grigory Starchenko G. . bmse001160 1 28 Roman Tatusov R. L. bmse001160 1 29 Tatiana Tatusova T. A. bmse001160 1 30 Lukas Wagner L. . bmse001160 1 31 Eugene Yaschenko E. . bmse001160 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001160 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001160 2 2 M Jofre M. F. . bmse001160 2 3 James Ellinger J. J. . bmse001160 2 4 William Westler W. M. . bmse001160 2 5 John Markley J. L. . bmse001160 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001160 _Assembly.ID 1 _Assembly.Name 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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.Entry_ID _Entity_assembly.Assembly_ID 1 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide 1 $entity_1 yes native no no bmse001160 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001160 O21 O bmse001160 1 2 1 1 1 1 BMET001160 O18 O bmse001160 1 3 1 1 1 1 BMET001160 O20 O bmse001160 1 4 1 1 1 1 BMET001160 O19 O bmse001160 1 5 1 1 1 1 BMET001160 N17 N bmse001160 1 6 1 1 1 1 BMET001160 C6 C bmse001160 1 7 1 1 1 1 BMET001160 C5 C bmse001160 1 8 1 1 1 1 BMET001160 C7 C bmse001160 1 9 1 1 1 1 BMET001160 C4 C bmse001160 1 10 1 1 1 1 BMET001160 C8 C bmse001160 1 11 1 1 1 1 BMET001160 C14 C bmse001160 1 12 1 1 1 1 BMET001160 C3 C bmse001160 1 13 1 1 1 1 BMET001160 C9 C bmse001160 1 14 1 1 1 1 BMET001160 C10 C bmse001160 1 15 1 1 1 1 BMET001160 C11 C bmse001160 1 16 1 1 1 1 BMET001160 C2 C bmse001160 1 17 1 1 1 1 BMET001160 C13 C bmse001160 1 18 1 1 1 1 BMET001160 C16 C bmse001160 1 19 1 1 1 1 BMET001160 C12 C bmse001160 1 20 1 1 1 1 BMET001160 C15 C bmse001160 1 21 1 1 1 1 BMET001160 C1 C bmse001160 1 22 1 1 1 1 BMET001160 H48 H bmse001160 1 23 1 1 1 1 BMET001160 H33 H bmse001160 1 24 1 1 1 1 BMET001160 H34 H bmse001160 1 25 1 1 1 1 BMET001160 H31 H bmse001160 1 26 1 1 1 1 BMET001160 H32 H bmse001160 1 27 1 1 1 1 BMET001160 H35 H bmse001160 1 28 1 1 1 1 BMET001160 H36 H bmse001160 1 29 1 1 1 1 BMET001160 H29 H bmse001160 1 30 1 1 1 1 BMET001160 H30 H bmse001160 1 31 1 1 1 1 BMET001160 H37 H bmse001160 1 32 1 1 1 1 BMET001160 H38 H bmse001160 1 33 1 1 1 1 BMET001160 H47 H bmse001160 1 34 1 1 1 1 BMET001160 H27 H bmse001160 1 35 1 1 1 1 BMET001160 H28 H bmse001160 1 36 1 1 1 1 BMET001160 H39 H bmse001160 1 37 1 1 1 1 BMET001160 H40 H bmse001160 1 38 1 1 1 1 BMET001160 H41 H bmse001160 1 39 1 1 1 1 BMET001160 H42 H bmse001160 1 40 1 1 1 1 BMET001160 H43 H bmse001160 1 41 1 1 1 1 BMET001160 H44 H bmse001160 1 42 1 1 1 1 BMET001160 H25 H bmse001160 1 43 1 1 1 1 BMET001160 H26 H bmse001160 1 44 1 1 1 1 BMET001160 H45 H bmse001160 1 45 1 1 1 1 BMET001160 H46 H bmse001160 1 46 1 1 1 1 BMET001160 H22 H bmse001160 1 47 1 1 1 1 BMET001160 H23 H bmse001160 1 48 1 1 1 1 BMET001160 H24 H bmse001160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001160 _Entity.ID 1 _Entity.Name 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide _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.Nonpolymer_comp_ID BMET001160 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 297.38988 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001160 $chem_comp_1 bmse001160 1 stop_ save_ #################### # Natural source # #################### 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 bmse001160 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001160 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse001160 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001160 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001160 _Chem_comp.ID BMET001160 _Chem_comp.Provenance BMRB _Chem_comp.Name 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001160 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 21 _Chem_comp.InChI_code InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C16H27NO4 _Chem_comp.Formula_weight 297.38988 _Chem_comp.Formula_mono_iso_wt_nat 297.194008349001 _Chem_comp.Formula_mono_iso_wt_13C 313.247685757001 _Chem_comp.Formula_mono_iso_wt_15N 298.191043242001 _Chem_comp.Formula_mono_iso_wt_13C_15N 314.244720650001 _Chem_comp.Image_file_name bmse001160.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001160.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'N-(3-Oxododecanoyl)-L-homoserine lactone' name bmse001160 BMET001160 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES OpenBabel 2.3.2 bmse001160 BMET001160 CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES_CANONICAL OpenBabel 2.3.2 bmse001160 BMET001160 CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001160 BMET001160 CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES_CANONICAL RDKit 2015.09.2 bmse001160 BMET001160 CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001160 BMET001160 CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES_ISOMERIC RDKit 2015.09.2 bmse001160 BMET001160 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) INCHI OpenBabel 2.3.2 bmse001160 BMET001160 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) INCHI PUBCHEM_IUPAC na bmse001160 BMET001160 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) INCHI RDKit 2015.09.2 bmse001160 BMET001160 O1CCC(NC(=O)CC(=O)CCCCCCCCC)C1=O SMILES RDKit 2015.09.2 bmse001160 BMET001160 PHSRRHGYXQCRPU-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001160 BMET001160 PHSRRHGYXQCRPU-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001160 BMET001160 PHSRRHGYXQCRPU-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001160 BMET001160 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 INCHI ALATIS 1.0 bmse001160 BMET001160 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-keto-N-(2-ketotetrahydrofuran-3-yl)lauramide PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001160 BMET001160 3-oxidanylidene-N-(2-oxidanylideneoxolan-3-yl)dodecanamide PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001160 BMET001160 3-oxo-N-(2-oxo-3-oxolanyl)dodecanamide PUBCHEM_IUPAC_CAS_NAME na na bmse001160 BMET001160 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide PUBCHEM_IUPAC_NAME na na bmse001160 BMET001160 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001160 BMET001160 3-oxo-N-(2-oxotetrahydrofuran-3-yl)dodecanamide PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001160 BMET001160 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O21 O N 0 no 3.2601 -5.7694 1 bmse001160 BMET001160 O18 O N 0 no 6.3582 -1.7306 2 bmse001160 BMET001160 O20 O N 0 no 2.0 -4.5094 3 bmse001160 BMET001160 O19 O N 0 no 5.4921 -3.2306 4 bmse001160 BMET001160 N17 N N 0 no 3.7601 -3.2306 5 bmse001160 BMET001160 C6 C N 0 no 7.2242 1.7694 6 bmse001160 BMET001160 C5 C N 0 no 7.2242 2.7694 7 bmse001160 BMET001160 C7 C N 0 no 6.3582 1.2694 8 bmse001160 BMET001160 C4 C N 0 no 8.0902 3.2694 9 bmse001160 BMET001160 C8 C N 0 no 6.3582 0.2694 10 bmse001160 BMET001160 C14 C N 0 no 3.7601 -4.2306 11 bmse001160 BMET001160 C3 C N 0 no 8.0902 4.2694 12 bmse001160 BMET001160 C9 C N 0 no 5.4921 -0.2306 13 bmse001160 BMET001160 C10 C N 0 no 4.5691 -4.8184 14 bmse001160 BMET001160 C11 C N 0 no 4.2601 -5.7694 15 bmse001160 BMET001160 C2 C N 0 no 8.9562 4.7694 16 bmse001160 BMET001160 C13 C N 0 no 5.4921 -1.2306 17 bmse001160 BMET001160 C16 C N 0 no 2.9511 -4.8184 18 bmse001160 BMET001160 C12 C N 0 no 4.6261 -1.7306 19 bmse001160 BMET001160 C15 C N 0 no 4.6261 -2.7306 20 bmse001160 BMET001160 C1 C N 0 no 8.9562 5.7694 21 bmse001160 BMET001160 H48 H N 0 no 7.4362 1.1868 22 bmse001160 BMET001160 H33 H N 0 no 7.8348 1.8771 23 bmse001160 BMET001160 H34 H N 0 no 7.0121 3.352 24 bmse001160 BMET001160 H31 H N 0 no 6.6136 2.6618 25 bmse001160 BMET001160 H32 H N 0 no 6.1461 1.852 26 bmse001160 BMET001160 H35 H N 0 no 5.7476 1.1618 27 bmse001160 BMET001160 H36 H N 0 no 8.3023 2.6868 28 bmse001160 BMET001160 H29 H N 0 no 8.7008 3.3771 29 bmse001160 BMET001160 H30 H N 0 no 6.5702 -0.3132 30 bmse001160 BMET001160 H37 H N 0 no 6.9687 0.3771 31 bmse001160 BMET001160 H38 H N 0 no 4.5174 -3.8447 32 bmse001160 BMET001160 H47 H N 0 no 7.8782 4.852 33 bmse001160 BMET001160 H27 H N 0 no 7.4796 4.1618 34 bmse001160 BMET001160 H28 H N 0 no 5.2801 0.352 35 bmse001160 BMET001160 H39 H N 0 no 4.8815 -0.3382 36 bmse001160 BMET001160 H40 H N 0 no 5.1355 -5.0705 37 bmse001160 BMET001160 H41 H N 0 no 4.8791 -4.2814 38 bmse001160 BMET001160 H42 H N 0 no 4.1953 -6.386 39 bmse001160 BMET001160 H43 H N 0 no 4.8665 -5.8983 40 bmse001160 BMET001160 H44 H N 0 no 9.1683 4.1868 41 bmse001160 BMET001160 H25 H N 0 no 9.5668 4.8771 42 bmse001160 BMET001160 H26 H N 0 no 3.2231 -2.9206 43 bmse001160 BMET001160 H45 H N 0 no 4.414 -1.148 44 bmse001160 BMET001160 H46 H N 0 no 4.0155 -1.8382 45 bmse001160 BMET001160 H22 H N 0 no 9.5762 5.7694 46 bmse001160 BMET001160 H23 H N 0 no 8.9562 6.3894 47 bmse001160 BMET001160 H24 H N 0 no 8.3362 5.7694 48 bmse001160 BMET001160 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O21 C11 no N 1 bmse001160 BMET001160 2 ester SING O21 C16 no N 2 bmse001160 BMET001160 3 carbonyl DOUB O18 C13 no N 3 bmse001160 BMET001160 4 carbonyl DOUB O20 C16 no N 4 bmse001160 BMET001160 5 carbonyl DOUB O19 C15 no N 5 bmse001160 BMET001160 6 covalent SING N17 C14 no N 6 bmse001160 BMET001160 7 amide SING N17 C15 no N 7 bmse001160 BMET001160 8 covalent SING N17 H26 no N 8 bmse001160 BMET001160 9 covalent SING C6 C5 no N 9 bmse001160 BMET001160 10 covalent SING C6 C7 no N 10 bmse001160 BMET001160 11 covalent SING C6 H48 no N 11 bmse001160 BMET001160 12 covalent SING C6 H33 no N 12 bmse001160 BMET001160 13 covalent SING C5 C4 no N 13 bmse001160 BMET001160 14 covalent SING C5 H34 no N 14 bmse001160 BMET001160 15 covalent SING C5 H31 no N 15 bmse001160 BMET001160 16 covalent SING C7 C8 no N 16 bmse001160 BMET001160 17 covalent SING C7 H32 no N 17 bmse001160 BMET001160 18 covalent SING C7 H35 no N 18 bmse001160 BMET001160 19 covalent SING C4 C3 no N 19 bmse001160 BMET001160 20 covalent SING C4 H36 no N 20 bmse001160 BMET001160 21 covalent SING C4 H29 no N 21 bmse001160 BMET001160 22 covalent SING C8 C9 no N 22 bmse001160 BMET001160 23 covalent SING C8 H30 no N 23 bmse001160 BMET001160 24 covalent SING C8 H37 no N 24 bmse001160 BMET001160 25 covalent SING C14 C10 no N 25 bmse001160 BMET001160 26 covalent SING C14 C16 no N 26 bmse001160 BMET001160 27 covalent SING C14 H38 no N 27 bmse001160 BMET001160 28 covalent SING C3 C2 no N 28 bmse001160 BMET001160 29 covalent SING C3 H47 no N 29 bmse001160 BMET001160 30 covalent SING C3 H27 no N 30 bmse001160 BMET001160 31 covalent SING C9 C13 no N 31 bmse001160 BMET001160 32 covalent SING C9 H28 no N 32 bmse001160 BMET001160 33 covalent SING C9 H39 no N 33 bmse001160 BMET001160 34 covalent SING C10 C11 no N 34 bmse001160 BMET001160 35 covalent SING C10 H40 no N 35 bmse001160 BMET001160 36 covalent SING C10 H41 no N 36 bmse001160 BMET001160 37 covalent SING C11 H42 no N 37 bmse001160 BMET001160 38 covalent SING C11 H43 no N 38 bmse001160 BMET001160 39 covalent SING C2 C1 no N 39 bmse001160 BMET001160 40 covalent SING C2 H44 no N 40 bmse001160 BMET001160 41 covalent SING C2 H25 no N 41 bmse001160 BMET001160 42 covalent SING C13 C12 no N 42 bmse001160 BMET001160 43 covalent SING C12 C15 no N 43 bmse001160 BMET001160 44 covalent SING C12 H45 no N 44 bmse001160 BMET001160 45 covalent SING C12 H46 no N 45 bmse001160 BMET001160 46 covalent SING C1 H22 no N 46 bmse001160 BMET001160 47 covalent SING C1 H23 no N 47 bmse001160 BMET001160 48 covalent SING C1 H24 no N 48 bmse001160 BMET001160 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_08416 . bmse001160 BMET001160 yes PubChem 127864 cid bmse001160 BMET001160 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001160 BMET001160 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001160 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'N-(3-Oxododecanoyl)-L-homoserine lactone' 'O9139 Sigma' bmse001160 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001160 1 3 TMS . . . . . reference 0.05 % . . . bmse001160 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001160 _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 pressure 1 . atm bmse001160 1 temperature 298 0.1 K bmse001160 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001160 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001160 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001160 1 'data analysis' bmse001160 1 'peak picking' bmse001160 1 processing bmse001160 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001160 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140114 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001160 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001160 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001160 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001160 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001160 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001160 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001160 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001160 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001160 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001160 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001160 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001160 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001160 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001160 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001160 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001160 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001160 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001160 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001160 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001160 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001160 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001160 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001160 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001160 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001160 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001160 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001160 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001160 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001160 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001160 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001160 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001160 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001160 _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_ref_set01 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' 1 $sample_1 bmse001160 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001160 1 3 '1D 13C' 1 $sample_1 bmse001160 1 4 '1D DEPT90' 1 $sample_1 bmse001160 1 5 '1D DEPT135' 1 $sample_1 bmse001160 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001160 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001160 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001160 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001160 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001160 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 6 1 1 1 BMET001160 C6 C 13 29.0414 1 bmse001160 1 2 7 1 1 1 BMET001160 C5 C 13 29.0414 1 bmse001160 1 3 8 1 1 1 BMET001160 C7 C 13 29.0414 1 bmse001160 1 4 9 1 1 1 BMET001160 C4 C 13 29.0414 1 bmse001160 1 5 10 1 1 1 BMET001160 C8 C 13 23.2442 1 bmse001160 1 6 11 1 1 1 BMET001160 C14 C 13 48.926 1 bmse001160 1 7 12 1 1 1 BMET001160 C3 C 13 31.8152 1 bmse001160 1 8 13 1 1 1 BMET001160 C9 C 13 43.831 1 bmse001160 1 9 14 1 1 1 BMET001160 C10 C 13 29.62 1 bmse001160 1 10 15 1 1 1 BMET001160 C11 C 13 65.8068 1 bmse001160 1 11 16 1 1 1 BMET001160 C2 C 13 22.634 1 bmse001160 1 12 17 1 1 1 BMET001160 C13 C 13 206.6267 1 bmse001160 1 13 18 1 1 1 BMET001160 C16 C 13 174.9459 1 bmse001160 1 14 19 1 1 1 BMET001160 C12 C 13 48.0419 1 bmse001160 1 15 20 1 1 1 BMET001160 C15 C 13 166.4557 1 bmse001160 1 16 21 1 1 1 BMET001160 C1 C 13 14.1146 1 bmse001160 1 17 22 1 1 1 BMET001160 H48 H 1 1.2674 1 bmse001160 1 18 23 1 1 1 BMET001160 H33 H 1 1.2674 1 bmse001160 1 19 24 1 1 1 BMET001160 H34 H 1 1.2674 1 bmse001160 1 20 25 1 1 1 BMET001160 H31 H 1 1.2674 1 bmse001160 1 21 26 1 1 1 BMET001160 H32 H 1 1.2674 1 bmse001160 1 22 27 1 1 1 BMET001160 H35 H 1 1.2674 1 bmse001160 1 23 28 1 1 1 BMET001160 H36 H 1 1.2674 1 bmse001160 1 24 29 1 1 1 BMET001160 H29 H 1 1.2674 1 bmse001160 1 25 30 1 1 1 BMET001160 H30 H 1 1.5731 1 bmse001160 1 26 31 1 1 1 BMET001160 H37 H 1 1.5731 1 bmse001160 1 27 32 1 1 1 BMET001160 H38 H 1 4.6094 1 bmse001160 1 28 33 1 1 1 BMET001160 H47 H 1 1.2515 1 bmse001160 1 29 34 1 1 1 BMET001160 H27 H 1 1.2515 1 bmse001160 1 30 35 1 1 1 BMET001160 H28 H 1 2.528 1 bmse001160 1 31 36 1 1 1 BMET001160 H39 H 1 2.528 1 bmse001160 1 32 37 1 1 1 BMET001160 H40 H 1 2.261 2 bmse001160 1 33 38 1 1 1 BMET001160 H41 H 1 2.7482 2 bmse001160 1 34 39 1 1 1 BMET001160 H42 H 1 4.28 2 bmse001160 1 35 40 1 1 1 BMET001160 H43 H 1 4.482 2 bmse001160 1 36 41 1 1 1 BMET001160 H44 H 1 1.2738 1 bmse001160 1 37 42 1 1 1 BMET001160 H25 H 1 1.2738 1 bmse001160 1 38 43 1 1 1 BMET001160 H26 H 1 7.73 1 bmse001160 1 39 44 1 1 1 BMET001160 H45 H 1 3.4794 1 bmse001160 1 40 45 1 1 1 BMET001160 H46 H 1 3.4794 1 bmse001160 1 41 46 1 1 1 BMET001160 H22 H 1 0.8784 1 bmse001160 1 42 47 1 1 1 BMET001160 H23 H 1 0.8784 1 bmse001160 1 43 48 1 1 1 BMET001160 H24 H 1 0.8784 1 bmse001160 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001160 _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 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.0307 ppm bmse001160 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 1 2 bmse001160 1 3 bmse001160 1 4 bmse001160 1 5 bmse001160 1 6 bmse001160 1 7 bmse001160 1 8 bmse001160 1 9 bmse001160 1 10 bmse001160 1 11 bmse001160 1 12 bmse001160 1 13 bmse001160 1 14 bmse001160 1 15 bmse001160 1 16 bmse001160 1 17 bmse001160 1 18 bmse001160 1 19 bmse001160 1 20 bmse001160 1 21 bmse001160 1 22 bmse001160 1 23 bmse001160 1 24 bmse001160 1 25 bmse001160 1 26 bmse001160 1 27 bmse001160 1 28 bmse001160 1 29 bmse001160 1 30 bmse001160 1 31 bmse001160 1 32 bmse001160 1 33 bmse001160 1 34 bmse001160 1 35 bmse001160 1 36 bmse001160 1 37 bmse001160 1 38 bmse001160 1 39 bmse001160 1 40 bmse001160 1 41 bmse001160 1 42 bmse001160 1 43 bmse001160 1 44 bmse001160 1 45 bmse001160 1 46 bmse001160 1 47 bmse001160 1 48 bmse001160 1 49 bmse001160 1 50 bmse001160 1 51 bmse001160 1 52 bmse001160 1 53 bmse001160 1 54 bmse001160 1 55 bmse001160 1 56 bmse001160 1 57 bmse001160 1 58 bmse001160 1 59 bmse001160 1 60 bmse001160 1 61 bmse001160 1 62 bmse001160 1 63 bmse001160 1 64 bmse001160 1 65 bmse001160 1 66 bmse001160 1 67 bmse001160 1 68 bmse001160 1 69 bmse001160 1 70 bmse001160 1 71 bmse001160 1 72 bmse001160 1 73 bmse001160 1 74 bmse001160 1 75 bmse001160 1 76 bmse001160 1 77 bmse001160 1 78 bmse001160 1 79 bmse001160 1 80 bmse001160 1 81 bmse001160 1 82 bmse001160 1 83 bmse001160 1 84 bmse001160 1 85 bmse001160 1 86 bmse001160 1 87 bmse001160 1 88 bmse001160 1 89 bmse001160 1 90 bmse001160 1 91 bmse001160 1 92 bmse001160 1 93 bmse001160 1 94 bmse001160 1 95 bmse001160 1 96 bmse001160 1 97 bmse001160 1 98 bmse001160 1 99 bmse001160 1 100 bmse001160 1 101 bmse001160 1 102 bmse001160 1 103 bmse001160 1 104 bmse001160 1 105 bmse001160 1 106 bmse001160 1 107 bmse001160 1 108 bmse001160 1 109 bmse001160 1 110 bmse001160 1 111 bmse001160 1 112 bmse001160 1 113 bmse001160 1 114 bmse001160 1 115 bmse001160 1 116 bmse001160 1 117 bmse001160 1 118 bmse001160 1 119 bmse001160 1 120 bmse001160 1 121 bmse001160 1 122 bmse001160 1 123 bmse001160 1 124 bmse001160 1 125 bmse001160 1 126 bmse001160 1 127 bmse001160 1 128 bmse001160 1 129 bmse001160 1 130 bmse001160 1 131 bmse001160 1 132 bmse001160 1 133 bmse001160 1 134 bmse001160 1 135 bmse001160 1 136 bmse001160 1 137 bmse001160 1 138 bmse001160 1 139 bmse001160 1 140 bmse001160 1 141 bmse001160 1 142 bmse001160 1 143 bmse001160 1 144 bmse001160 1 145 bmse001160 1 146 bmse001160 1 147 bmse001160 1 148 bmse001160 1 149 bmse001160 1 150 bmse001160 1 151 bmse001160 1 152 bmse001160 1 153 bmse001160 1 154 bmse001160 1 155 bmse001160 1 156 bmse001160 1 157 bmse001160 1 158 bmse001160 1 159 bmse001160 1 160 bmse001160 1 161 bmse001160 1 162 bmse001160 1 163 bmse001160 1 164 bmse001160 1 165 bmse001160 1 166 bmse001160 1 167 bmse001160 1 168 bmse001160 1 169 bmse001160 1 170 bmse001160 1 171 bmse001160 1 172 bmse001160 1 173 bmse001160 1 174 bmse001160 1 175 bmse001160 1 176 bmse001160 1 177 bmse001160 1 178 bmse001160 1 179 bmse001160 1 180 bmse001160 1 181 bmse001160 1 182 bmse001160 1 183 bmse001160 1 184 bmse001160 1 185 bmse001160 1 186 bmse001160 1 187 bmse001160 1 188 bmse001160 1 189 bmse001160 1 190 bmse001160 1 191 bmse001160 1 192 bmse001160 1 193 bmse001160 1 194 bmse001160 1 195 bmse001160 1 196 bmse001160 1 197 bmse001160 1 198 bmse001160 1 199 bmse001160 1 200 bmse001160 1 201 bmse001160 1 202 bmse001160 1 203 bmse001160 1 204 bmse001160 1 205 bmse001160 1 206 bmse001160 1 207 bmse001160 1 208 bmse001160 1 209 bmse001160 1 210 bmse001160 1 211 bmse001160 1 212 bmse001160 1 213 bmse001160 1 214 bmse001160 1 215 bmse001160 1 216 bmse001160 1 217 bmse001160 1 218 bmse001160 1 219 bmse001160 1 220 bmse001160 1 221 bmse001160 1 222 bmse001160 1 223 bmse001160 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 107.60 'relative height' bmse001160 1 2 127.15 'relative height' bmse001160 1 3 8033.40 'relative height' bmse001160 1 4 8128.82 'relative height' bmse001160 1 5 118.28 'relative height' bmse001160 1 6 100.84 'relative height' bmse001160 1 7 39.03 'relative height' bmse001160 1 8 30.44 'relative height' bmse001160 1 9 103.79 'relative height' bmse001160 1 10 26.63 'relative height' bmse001160 1 11 22.86 'relative height' bmse001160 1 12 37.24 'relative height' bmse001160 1 13 88.93 'relative height' bmse001160 1 14 44.24 'relative height' bmse001160 1 15 24.36 'relative height' bmse001160 1 16 15882.40 'relative height' bmse001160 1 17 119.40 'relative height' bmse001160 1 18 103.77 'relative height' bmse001160 1 19 90.67 'relative height' bmse001160 1 20 77.85 'relative height' bmse001160 1 21 64.54 'relative height' bmse001160 1 22 64.60 'relative height' bmse001160 1 23 59.12 'relative height' bmse001160 1 24 52.49 'relative height' bmse001160 1 25 44.88 'relative height' bmse001160 1 26 43.16 'relative height' bmse001160 1 27 37.80 'relative height' bmse001160 1 28 27.22 'relative height' bmse001160 1 29 18.50 'relative height' bmse001160 1 30 25.29 'relative height' bmse001160 1 31 26.92 'relative height' bmse001160 1 32 89.76 'relative height' bmse001160 1 33 40.33 'relative height' bmse001160 1 34 530.02 'relative height' bmse001160 1 35 544.13 'relative height' bmse001160 1 36 18.18 'relative height' bmse001160 1 37 22.77 'relative height' bmse001160 1 38 30.32 'relative height' bmse001160 1 39 -16.67 'relative height' bmse001160 1 40 -17.89 'relative height' bmse001160 1 41 -16.90 'relative height' bmse001160 1 42 2074.58 'relative height' bmse001160 1 43 -22.61 'relative height' bmse001160 1 44 3972.33 'relative height' bmse001160 1 45 4624.27 'relative height' bmse001160 1 46 5058.16 'relative height' bmse001160 1 47 5038.88 'relative height' bmse001160 1 48 5082.89 'relative height' bmse001160 1 49 5321.79 'relative height' bmse001160 1 50 4967.18 'relative height' bmse001160 1 51 4726.57 'relative height' bmse001160 1 52 36.69 'relative height' bmse001160 1 53 7741.96 'relative height' bmse001160 1 54 7852.97 'relative height' bmse001160 1 55 17637.83 'relative height' bmse001160 1 56 17178.72 'relative height' bmse001160 1 57 10084.69 'relative height' bmse001160 1 58 9305.57 'relative height' bmse001160 1 59 137.06 'relative height' bmse001160 1 60 59.18 'relative height' bmse001160 1 61 35.73 'relative height' bmse001160 1 62 36.46 'relative height' bmse001160 1 63 57.39 'relative height' bmse001160 1 64 457.19 'relative height' bmse001160 1 65 777.04 'relative height' bmse001160 1 66 9244.58 'relative height' bmse001160 1 67 10509.69 'relative height' bmse001160 1 68 9212.90 'relative height' bmse001160 1 69 10896.10 'relative height' bmse001160 1 70 9417.47 'relative height' bmse001160 1 71 10928.99 'relative height' bmse001160 1 72 8713.99 'relative height' bmse001160 1 73 7888.69 'relative height' bmse001160 1 74 92.82 'relative height' bmse001160 1 75 56.20 'relative height' bmse001160 1 76 53.60 'relative height' bmse001160 1 77 57.28 'relative height' bmse001160 1 78 52.42 'relative height' bmse001160 1 79 44.35 'relative height' bmse001160 1 80 48.70 'relative height' bmse001160 1 81 -23.27 'relative height' bmse001160 1 82 -22.01 'relative height' bmse001160 1 83 46.80 'relative height' bmse001160 1 84 -18.05 'relative height' bmse001160 1 85 603.20 'relative height' bmse001160 1 86 -24.54 'relative height' bmse001160 1 87 43.48 'relative height' bmse001160 1 88 48.85 'relative height' bmse001160 1 89 129944.70 'relative height' bmse001160 1 90 388.47 'relative height' bmse001160 1 91 661.35 'relative height' bmse001160 1 92 -29.26 'relative height' bmse001160 1 93 -29.07 'relative height' bmse001160 1 94 -29.68 'relative height' bmse001160 1 95 -26.22 'relative height' bmse001160 1 96 -25.68 'relative height' bmse001160 1 97 -27.14 'relative height' bmse001160 1 98 19.68 'relative height' bmse001160 1 99 -25.87 'relative height' bmse001160 1 100 -26.76 'relative height' bmse001160 1 101 -25.10 'relative height' bmse001160 1 102 18.71 'relative height' bmse001160 1 103 243.57 'relative height' bmse001160 1 104 300.83 'relative height' bmse001160 1 105 410.53 'relative height' bmse001160 1 106 308.39 'relative height' bmse001160 1 107 320.26 'relative height' bmse001160 1 108 296.35 'relative height' bmse001160 1 109 4890.62 'relative height' bmse001160 1 110 4922.47 'relative height' bmse001160 1 111 5512.61 'relative height' bmse001160 1 112 5914.79 'relative height' bmse001160 1 113 5846.36 'relative height' bmse001160 1 114 5655.10 'relative height' bmse001160 1 115 6310.27 'relative height' bmse001160 1 116 7982.11 'relative height' bmse001160 1 117 5679.60 'relative height' bmse001160 1 118 6258.86 'relative height' bmse001160 1 119 6404.35 'relative height' bmse001160 1 120 6502.46 'relative height' bmse001160 1 121 5926.40 'relative height' bmse001160 1 122 5618.59 'relative height' bmse001160 1 123 5171.65 'relative height' bmse001160 1 124 56.42 'relative height' bmse001160 1 125 152.24 'relative height' bmse001160 1 126 267.33 'relative height' bmse001160 1 127 168.62 'relative height' bmse001160 1 128 43.35 'relative height' bmse001160 1 129 65.70 'relative height' bmse001160 1 130 76.42 'relative height' bmse001160 1 131 64.11 'relative height' bmse001160 1 132 63.55 'relative height' bmse001160 1 133 28079.39 'relative height' bmse001160 1 134 51580.02 'relative height' bmse001160 1 135 30342.89 'relative height' bmse001160 1 136 54.95 'relative height' bmse001160 1 137 28.47 'relative height' bmse001160 1 138 146.56 'relative height' bmse001160 1 139 298.08 'relative height' bmse001160 1 140 200.56 'relative height' bmse001160 1 141 33.52 'relative height' bmse001160 1 142 78.91 'relative height' bmse001160 1 143 125.40 'relative height' bmse001160 1 144 90.31 'relative height' bmse001160 1 145 4374.68 'relative height' bmse001160 1 146 5329.88 'relative height' bmse001160 1 147 9379.63 'relative height' bmse001160 1 148 10081.56 'relative height' bmse001160 1 149 9418.13 'relative height' bmse001160 1 150 8677.14 'relative height' bmse001160 1 151 4850.38 'relative height' bmse001160 1 152 801.21 'relative height' bmse001160 1 153 3912.25 'relative height' bmse001160 1 154 494.41 'relative height' bmse001160 1 155 261.58 'relative height' bmse001160 1 156 96.84 'relative height' bmse001160 1 157 605.00 'relative height' bmse001160 1 158 1105.37 'relative height' bmse001160 1 159 1748.41 'relative height' bmse001160 1 160 1230.48 'relative height' bmse001160 1 161 80.37 'relative height' bmse001160 1 162 41.40 'relative height' bmse001160 1 163 -17.42 'relative height' bmse001160 1 164 237.67 'relative height' bmse001160 1 165 250.56 'relative height' bmse001160 1 166 251.88 'relative height' bmse001160 1 167 1510.40 'relative height' bmse001160 1 168 287.44 'relative height' bmse001160 1 169 337.27 'relative height' bmse001160 1 170 324.16 'relative height' bmse001160 1 171 298.16 'relative height' bmse001160 1 172 360.84 'relative height' bmse001160 1 173 243.98 'relative height' bmse001160 1 174 102.13 'relative height' bmse001160 1 175 199.94 'relative height' bmse001160 1 176 11560.36 'relative height' bmse001160 1 177 17205.97 'relative height' bmse001160 1 178 12035.05 'relative height' bmse001160 1 179 452.23 'relative height' bmse001160 1 180 74.97 'relative height' bmse001160 1 181 93.16 'relative height' bmse001160 1 182 131.40 'relative height' bmse001160 1 183 142.28 'relative height' bmse001160 1 184 297.21 'relative height' bmse001160 1 185 261.20 'relative height' bmse001160 1 186 419.58 'relative height' bmse001160 1 187 450.48 'relative height' bmse001160 1 188 456.78 'relative height' bmse001160 1 189 446.95 'relative height' bmse001160 1 190 1237.91 'relative height' bmse001160 1 191 2247.76 'relative height' bmse001160 1 192 8304.90 'relative height' bmse001160 1 193 22394.47 'relative height' bmse001160 1 194 104089.70 'relative height' bmse001160 1 195 542.67 'relative height' bmse001160 1 196 512.10 'relative height' bmse001160 1 197 674.06 'relative height' bmse001160 1 198 770.56 'relative height' bmse001160 1 199 656.85 'relative height' bmse001160 1 200 719.19 'relative height' bmse001160 1 201 461.50 'relative height' bmse001160 1 202 276.96 'relative height' bmse001160 1 203 261.27 'relative height' bmse001160 1 204 161.59 'relative height' bmse001160 1 205 278.46 'relative height' bmse001160 1 206 520.33 'relative height' bmse001160 1 207 297.55 'relative height' bmse001160 1 208 300.28 'relative height' bmse001160 1 209 520.90 'relative height' bmse001160 1 210 592.11 'relative height' bmse001160 1 211 33172.93 'relative height' bmse001160 1 212 80803.44 'relative height' bmse001160 1 213 38067.01 'relative height' bmse001160 1 214 966.30 'relative height' bmse001160 1 215 729.01 'relative height' bmse001160 1 216 306.86 'relative height' bmse001160 1 217 562.30 'relative height' bmse001160 1 218 318.98 'relative height' bmse001160 1 219 75.35 'relative height' bmse001160 1 220 30.93 'relative height' bmse001160 1 221 25.45 'relative height' bmse001160 1 222 18.33 'relative height' bmse001160 1 223 137.91 'relative height' bmse001160 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.8346 bmse001160 1 2 1 7.8211 bmse001160 1 3 1 7.7415 bmse001160 1 4 1 7.7288 bmse001160 1 5 1 7.6490 bmse001160 1 6 1 7.6355 bmse001160 1 7 1 7.5439 bmse001160 1 8 1 7.5277 bmse001160 1 9 1 7.4912 bmse001160 1 10 1 7.4603 bmse001160 1 11 1 7.3865 bmse001160 1 12 1 7.3654 bmse001160 1 13 1 7.3488 bmse001160 1 14 1 7.3365 bmse001160 1 15 1 7.2984 bmse001160 1 16 1 7.2844 bmse001160 1 17 1 7.2784 bmse001160 1 18 1 7.2773 bmse001160 1 19 1 7.2764 bmse001160 1 20 1 7.2754 bmse001160 1 21 1 7.2744 bmse001160 1 22 1 7.2734 bmse001160 1 23 1 7.2725 bmse001160 1 24 1 7.2715 bmse001160 1 25 1 7.2705 bmse001160 1 26 1 7.2695 bmse001160 1 27 1 7.2685 bmse001160 1 28 1 7.2617 bmse001160 1 29 1 7.2471 bmse001160 1 30 1 7.1742 bmse001160 1 31 1 7.1448 bmse001160 1 32 1 7.0726 bmse001160 1 33 1 6.2063 bmse001160 1 34 1 6.0242 bmse001160 1 35 1 6.0124 bmse001160 1 36 1 5.4342 bmse001160 1 37 1 5.3962 bmse001160 1 38 1 5.3159 bmse001160 1 39 1 5.1017 bmse001160 1 40 1 5.0303 bmse001160 1 41 1 4.9623 bmse001160 1 42 1 4.9264 bmse001160 1 43 1 4.7395 bmse001160 1 44 1 4.6475 bmse001160 1 45 1 4.6338 bmse001160 1 46 1 4.6300 bmse001160 1 47 1 4.6245 bmse001160 1 48 1 4.6163 bmse001160 1 49 1 4.6109 bmse001160 1 50 1 4.6070 bmse001160 1 51 1 4.5934 bmse001160 1 52 1 4.5592 bmse001160 1 53 1 4.5076 bmse001160 1 54 1 4.5057 bmse001160 1 55 1 4.4895 bmse001160 1 56 1 4.4875 bmse001160 1 57 1 4.4715 bmse001160 1 58 1 4.4698 bmse001160 1 59 1 4.4532 bmse001160 1 60 1 4.4315 bmse001160 1 61 1 4.4256 bmse001160 1 62 1 4.4127 bmse001160 1 63 1 4.3469 bmse001160 1 64 1 4.3367 bmse001160 1 65 1 4.3246 bmse001160 1 66 1 4.3173 bmse001160 1 67 1 4.3051 bmse001160 1 68 1 4.2986 bmse001160 1 69 1 4.2952 bmse001160 1 70 1 4.2864 bmse001160 1 71 1 4.2830 bmse001160 1 72 1 4.2766 bmse001160 1 73 1 4.2644 bmse001160 1 74 1 4.1910 bmse001160 1 75 1 4.1639 bmse001160 1 76 1 4.1516 bmse001160 1 77 1 4.1417 bmse001160 1 78 1 4.1296 bmse001160 1 79 1 4.1228 bmse001160 1 80 1 4.1115 bmse001160 1 81 1 3.8140 bmse001160 1 82 1 3.7604 bmse001160 1 83 1 3.6750 bmse001160 1 84 1 3.6351 bmse001160 1 85 1 3.6112 bmse001160 1 86 1 3.5759 bmse001160 1 87 1 3.5396 bmse001160 1 88 1 3.5273 bmse001160 1 89 1 3.4843 bmse001160 1 90 1 3.4593 bmse001160 1 91 1 3.3545 bmse001160 1 92 1 3.0920 bmse001160 1 93 1 3.0553 bmse001160 1 94 1 3.0079 bmse001160 1 95 1 2.9903 bmse001160 1 96 1 2.9781 bmse001160 1 97 1 2.9590 bmse001160 1 98 1 2.9506 bmse001160 1 99 1 2.9399 bmse001160 1 100 1 2.9248 bmse001160 1 101 1 2.9096 bmse001160 1 102 1 2.8883 bmse001160 1 103 1 2.8467 bmse001160 1 104 1 2.8307 bmse001160 1 105 1 2.8205 bmse001160 1 106 1 2.8111 bmse001160 1 107 1 2.8057 bmse001160 1 108 1 2.7938 bmse001160 1 109 1 2.7797 bmse001160 1 110 1 2.7776 bmse001160 1 111 1 2.7676 bmse001160 1 112 1 2.7646 bmse001160 1 113 1 2.7625 bmse001160 1 114 1 2.7599 bmse001160 1 115 1 2.7547 bmse001160 1 116 1 2.7516 bmse001160 1 117 1 2.7477 bmse001160 1 118 1 2.7425 bmse001160 1 119 1 2.7396 bmse001160 1 120 1 2.7376 bmse001160 1 121 1 2.7350 bmse001160 1 122 1 2.7250 bmse001160 1 123 1 2.7228 bmse001160 1 124 1 2.6909 bmse001160 1 125 1 2.6786 bmse001160 1 126 1 2.6640 bmse001160 1 127 1 2.6492 bmse001160 1 128 1 2.6349 bmse001160 1 129 1 2.6268 bmse001160 1 130 1 2.6126 bmse001160 1 131 1 2.5968 bmse001160 1 132 1 2.5827 bmse001160 1 133 1 2.5551 bmse001160 1 134 1 2.5404 bmse001160 1 135 1 2.5255 bmse001160 1 136 1 2.4779 bmse001160 1 137 1 2.4386 bmse001160 1 138 1 2.4281 bmse001160 1 139 1 2.4134 bmse001160 1 140 1 2.3984 bmse001160 1 141 1 2.3746 bmse001160 1 142 1 2.3506 bmse001160 1 143 1 2.3355 bmse001160 1 144 1 2.3202 bmse001160 1 145 1 2.3069 bmse001160 1 146 1 2.2890 bmse001160 1 147 1 2.2842 bmse001160 1 148 1 2.2662 bmse001160 1 149 1 2.2597 bmse001160 1 150 1 2.2417 bmse001160 1 151 1 2.2369 bmse001160 1 152 1 2.2314 bmse001160 1 153 1 2.2189 bmse001160 1 154 1 2.2067 bmse001160 1 155 1 2.2013 bmse001160 1 156 1 2.1913 bmse001160 1 157 1 2.1846 bmse001160 1 158 1 2.1755 bmse001160 1 159 1 2.1604 bmse001160 1 160 1 2.1449 bmse001160 1 161 1 2.1303 bmse001160 1 162 1 2.1058 bmse001160 1 163 1 2.0105 bmse001160 1 164 1 1.9442 bmse001160 1 165 1 1.9254 bmse001160 1 166 1 1.9189 bmse001160 1 167 1 1.8000 bmse001160 1 168 1 1.7275 bmse001160 1 169 1 1.7203 bmse001160 1 170 1 1.7121 bmse001160 1 171 1 1.7002 bmse001160 1 172 1 1.6932 bmse001160 1 173 1 1.6856 bmse001160 1 174 1 1.6613 bmse001160 1 175 1 1.6467 bmse001160 1 176 1 1.6004 bmse001160 1 177 1 1.5863 bmse001160 1 178 1 1.5724 bmse001160 1 179 1 1.5333 bmse001160 1 180 1 1.4889 bmse001160 1 181 1 1.4703 bmse001160 1 182 1 1.4567 bmse001160 1 183 1 1.4394 bmse001160 1 184 1 1.4201 bmse001160 1 185 1 1.4087 bmse001160 1 186 1 1.3893 bmse001160 1 187 1 1.3730 bmse001160 1 188 1 1.3649 bmse001160 1 189 1 1.3585 bmse001160 1 190 1 1.3400 bmse001160 1 191 1 1.3298 bmse001160 1 192 1 1.3158 bmse001160 1 193 1 1.3008 bmse001160 1 194 1 1.2650 bmse001160 1 195 1 1.1939 bmse001160 1 196 1 1.1865 bmse001160 1 197 1 1.1697 bmse001160 1 198 1 1.1431 bmse001160 1 199 1 1.1230 bmse001160 1 200 1 1.1150 bmse001160 1 201 1 1.1009 bmse001160 1 202 1 1.0779 bmse001160 1 203 1 1.0702 bmse001160 1 204 1 1.0354 bmse001160 1 205 1 1.0225 bmse001160 1 206 1 1.0092 bmse001160 1 207 1 0.9953 bmse001160 1 208 1 0.9454 bmse001160 1 209 1 0.9307 bmse001160 1 210 1 0.9155 bmse001160 1 211 1 0.9000 bmse001160 1 212 1 0.8864 bmse001160 1 213 1 0.8722 bmse001160 1 214 1 0.8509 bmse001160 1 215 1 0.8391 bmse001160 1 216 1 0.7737 bmse001160 1 217 1 0.7601 bmse001160 1 218 1 0.7458 bmse001160 1 219 1 0.6464 bmse001160 1 220 1 0.4525 bmse001160 1 221 1 0.1945 bmse001160 1 222 1 0.1454 bmse001160 1 223 1 0.1241 bmse001160 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001160 _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 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001160 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 3 2 bmse001160 3 3 bmse001160 3 4 bmse001160 3 5 bmse001160 3 6 bmse001160 3 7 bmse001160 3 8 bmse001160 3 9 bmse001160 3 10 bmse001160 3 11 bmse001160 3 12 bmse001160 3 13 bmse001160 3 14 bmse001160 3 15 bmse001160 3 16 bmse001160 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.57 'relative height' bmse001160 3 2 2.05 'relative height' bmse001160 3 3 1.75 'relative height' bmse001160 3 4 2.83 'relative height' bmse001160 3 5 3.91 'relative height' bmse001160 3 6 4.16 'relative height' bmse001160 3 7 2.86 'relative height' bmse001160 3 8 5.32 'relative height' bmse001160 3 9 2.75 'relative height' bmse001160 3 10 4.62 'relative height' bmse001160 3 11 4.23 'relative height' bmse001160 3 12 3.42 'relative height' bmse001160 3 13 5.47 'relative height' bmse001160 3 14 2.99 'relative height' bmse001160 3 15 5.57 'relative height' bmse001160 3 16 3.06 'relative height' bmse001160 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 206.6267 bmse001160 3 2 1 174.9459 bmse001160 3 3 1 166.4557 bmse001160 3 4 1 65.9193 bmse001160 3 5 1 49.0095 bmse001160 3 6 1 48.1428 bmse001160 3 7 1 43.8876 bmse001160 3 8 1 31.8468 bmse001160 3 9 1 29.7151 bmse001160 3 10 1 29.3896 bmse001160 3 11 1 29.3469 bmse001160 3 12 1 29.2466 bmse001160 3 13 1 28.9780 bmse001160 3 14 1 23.3321 bmse001160 3 15 1 22.6620 bmse001160 3 16 1 14.1224 bmse001160 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 17 206.6267 1 12 1 1 1 BMET001160 C13 bmse001160 3 10 1 6 29.3896 1 1 1 1 1 BMET001160 C6 bmse001160 3 14 1 10 23.3321 1 5 1 1 1 BMET001160 C8 bmse001160 3 15 1 16 22.6620 1 11 1 1 1 BMET001160 C2 bmse001160 3 16 1 21 14.1224 1 16 1 1 1 BMET001160 C1 bmse001160 3 2 1 18 174.9459 1 13 1 1 1 BMET001160 C16 bmse001160 3 3 1 20 166.4557 1 15 1 1 1 BMET001160 C15 bmse001160 3 4 1 15 65.9193 1 10 1 1 1 BMET001160 C11 bmse001160 3 5 1 11 49.0095 1 6 1 1 1 BMET001160 C14 bmse001160 3 6 1 19 48.1428 1 14 1 1 1 BMET001160 C12 bmse001160 3 7 1 13 43.8876 1 8 1 1 1 BMET001160 C9 bmse001160 3 8 1 12 31.8468 1 7 1 1 1 BMET001160 C3 bmse001160 3 9 1 14 29.7151 1 9 1 1 1 BMET001160 C10 bmse001160 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001160 _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 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001160 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001160 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 49.0036 bmse001160 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001160 _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 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001160 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 5 2 bmse001160 5 3 bmse001160 5 4 bmse001160 5 5 bmse001160 5 6 bmse001160 5 7 bmse001160 5 8 bmse001160 5 9 bmse001160 5 10 bmse001160 5 11 bmse001160 5 12 bmse001160 5 13 bmse001160 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 -7.03 'relative height' bmse001160 5 2 15.00 'relative height' bmse001160 5 3 -6.39 'relative height' bmse001160 5 4 -9.15 'relative height' bmse001160 5 5 -7.82 'relative height' bmse001160 5 6 -10.40 'relative height' bmse001160 5 7 -8.07 'relative height' bmse001160 5 8 -3.96 'relative height' bmse001160 5 9 -4.52 'relative height' bmse001160 5 10 -9.60 'relative height' bmse001160 5 11 -7.53 'relative height' bmse001160 5 12 -7.19 'relative height' bmse001160 5 13 3.22 'relative height' bmse001160 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 65.9137 bmse001160 5 2 1 49.0027 bmse001160 5 3 1 48.1366 bmse001160 5 4 1 43.8849 bmse001160 5 5 1 31.8391 bmse001160 5 6 1 29.7073 bmse001160 5 7 1 29.3819 bmse001160 5 8 1 29.3409 bmse001160 5 9 1 29.2438 bmse001160 5 10 1 28.9701 bmse001160 5 11 1 23.3252 bmse001160 5 12 1 22.6542 bmse001160 5 13 1 14.1191 bmse001160 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001160 _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 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.6393 ppm bmse001160 6 2 H 1 'Full H' 13.3375 ppm bmse001160 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 6 2 bmse001160 6 3 bmse001160 6 4 bmse001160 6 5 bmse001160 6 6 bmse001160 6 7 bmse001160 6 8 bmse001160 6 9 bmse001160 6 10 bmse001160 6 11 bmse001160 6 12 bmse001160 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 335361.81 'absolute height' bmse001160 6 2 303505.49 'absolute height' bmse001160 6 3 201715.10 'absolute height' bmse001160 6 4 642863.84 'absolute height' bmse001160 6 5 313750.67 'absolute height' bmse001160 6 6 262308.89 'absolute height' bmse001160 6 7 163372.40 'absolute height' bmse001160 6 8 112744.11 'absolute height' bmse001160 6 9 991937.19 'absolute height' bmse001160 6 10 213492.89 'absolute height' bmse001160 6 11 158442.54 'absolute height' bmse001160 6 12 487047.56 'absolute height' bmse001160 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 65.8068 bmse001160 6 1 2 4.2800 bmse001160 6 2 1 65.8068 bmse001160 6 2 2 4.4820 bmse001160 6 3 1 48.9260 bmse001160 6 3 2 4.6094 bmse001160 6 4 1 48.0419 bmse001160 6 4 2 3.4794 bmse001160 6 5 1 43.8310 bmse001160 6 5 2 2.5280 bmse001160 6 6 1 31.8152 bmse001160 6 6 2 1.2515 bmse001160 6 7 1 29.6516 bmse001160 6 7 2 2.7482 bmse001160 6 8 1 29.4852 bmse001160 6 8 2 2.2610 bmse001160 6 9 1 29.0414 bmse001160 6 9 2 1.2674 bmse001160 6 10 1 23.2442 bmse001160 6 10 2 1.5731 bmse001160 6 11 1 22.6340 bmse001160 6 11 2 1.2738 bmse001160 6 12 1 14.1146 bmse001160 6 12 2 0.8784 bmse001160 6 stop_ save_