data_bmse000719 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000719 _Entry.Title decamethonium _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-26 _Entry.Original_release_date 2010-03-26 _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.DOI 10.13018/BMSE000719 _Entry.BMRB_internal_directory_name decamethonium loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000719 2 Mark Anderson E. bmse000719 3 John Markley L. bmse000719 4 Ravi Rapolu ? bmse000719 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 bmse000719 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000719 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse000719 '1H chemical shifts' 50 bmse000719 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-26 2010-03-26 original BMRB 'Original spectra from MMC' bmse000719 2 2010-08-06 2010-03-26 update Author '1H_13C_HSQC data updated' bmse000719 3 2010-10-08 2010-03-26 update BMRB 'Removed empty loops for database compliance' bmse000719 4 2010-11-16 2010-03-26 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000719 5 2010-11-30 2010-03-26 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000719 6 2010-12-06 2010-03-26 update BMRB 'Corrected the Formula; was C16 H38 N2 H38 N2 +2 ' bmse000719 7 2011-01-31 2010-03-26 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000719 8 2011-04-04 2010-03-26 update BMRB 'Added Provenance tag to chem_comp' bmse000719 9 2011-09-09 2010-03-26 update BMRB 'Brought up to date with latest Dictionary' bmse000719 10 2011-12-14 2010-03-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000719 11 2012-04-06 2010-03-26 update BMRB 'Updating or adding transitions and assignments - again' bmse000719 12 2012-09-13 2010-03-26 update BMRB 'Added PubChem SID 111677851 to database loop' bmse000719 13 2012-10-17 2010-03-26 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000719 14 2012-10-26 2010-03-26 update BMRB 'removed existing assignments, existing spectral peaks' bmse000719 15 2012-10-26 2010-03-26 update BMRB 'Updating assignments with fixed assignment file' bmse000719 16 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000719 17 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000719 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000719 _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 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 D. Wheeler D. L. bmse000719 1 2 T. Barrett T. ? bmse000719 1 3 D. Benson D. A. bmse000719 1 4 S. Bryant S. H. bmse000719 1 5 K. Canese K. ? bmse000719 1 6 V. Chetvenin V. ? bmse000719 1 7 D. Church D. M. bmse000719 1 8 M. DiCuccio M. ? bmse000719 1 9 R. Edgar R. ? bmse000719 1 10 S. Federhen S. ? bmse000719 1 11 L. Geer L. Y. bmse000719 1 12 W. Helmberg W. ? bmse000719 1 13 Y. Kapustin Y. ? bmse000719 1 14 D. Kenton D. L. bmse000719 1 15 O. Khovayko O. ? bmse000719 1 16 D. Lipman D. J. bmse000719 1 17 T. Madden T. L. bmse000719 1 18 D. Maglott D. R. bmse000719 1 19 J. Ostell J. ? bmse000719 1 20 K. Pruitt K. D. bmse000719 1 21 G. Schuler G. D. bmse000719 1 22 L. Schriml L. M. bmse000719 1 23 E. Sequeira E. ? bmse000719 1 24 S. Sherry S. T. bmse000719 1 25 K. Sirotkin K. ? bmse000719 1 26 A. Souvorov A. ? bmse000719 1 27 G. Starchenko G. ? bmse000719 1 28 T. Suzek T. O. bmse000719 1 29 R. Tatusov R. ? bmse000719 1 30 T. Tatusova T. A. bmse000719 1 31 L. Bagner L. ? bmse000719 1 32 E. Yaschenko E. ? bmse000719 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000719 _Assembly.ID 1 _Assembly.Name decamethonium _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 decamethonium 1 $decamethonium yes native no no bmse000719 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_decamethonium _Entity.Sf_category entity _Entity.Sf_framecode decamethonium _Entity.Entry_ID bmse000719 _Entity.ID 1 _Entity.Name decamethonium _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 bmse000719 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 bmse000719 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $decamethonium n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000719 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 bmse000719 _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 $decamethonium 'chemical synthesis' bmse000719 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 bmse000719 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name decamethonium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000719 _Chem_comp.InChI_code InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C16 H38 N2 +2' _Chem_comp.Formula_weight 258.48632 _Chem_comp.Formula_mono_iso_wt_nat 258.3034992302 _Chem_comp.Formula_mono_iso_wt_13C 274.357176635 _Chem_comp.Formula_mono_iso_wt_15N 260.2975690166 _Chem_comp.Formula_mono_iso_wt_13C_15N 276.3512464214 _Chem_comp.Image_file_name bmse000719.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000719.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 Decamethonium synonym bmse000719 1 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 ; InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 ; INCHI na na bmse000719 1 InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 INCHI ALATIS 3.003 bmse000719 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 trimethyl-[10-(trimethylazaniumyl)decyl]azanium PUBCHEM_IUPAC_NAME bmse000719 1 trimethyl-[10-(trimethylammonio)decyl]ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000719 1 trimethyl-[10-(trimethylammonio)decyl]ammonium PUBCHEM_IUPAC_OPENEYE_NAME bmse000719 1 trimethyl-[10-(trimethylammonio)decyl]ammonium PUBCHEM_IUPAC_CAS_NAME bmse000719 1 trimethyl-[10-(trimethylazaniumyl)decyl]azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000719 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C bmse000719 1 isomeric C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C bmse000719 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 N17 N 2.8660 -0.2500 1 bmse000719 1 N18 N 12.3923 0.2500 2 bmse000719 1 C15 C 3.7321 0.2500 3 bmse000719 1 C16 C 11.5263 -0.2500 4 bmse000719 1 C13 C 4.5981 -0.2500 5 bmse000719 1 C14 C 10.6603 0.2500 6 bmse000719 1 C11 C 5.4641 0.2500 7 bmse000719 1 C12 C 9.7942 -0.2500 8 bmse000719 1 C9 C 6.3301 -0.2500 9 bmse000719 1 C10 C 8.9282 0.2500 10 bmse000719 1 C7 C 7.1962 0.2500 11 bmse000719 1 C8 C 8.0622 -0.2500 12 bmse000719 1 C1 C 2.0000 -0.7500 13 bmse000719 1 C2 C 2.3660 0.6160 14 bmse000719 1 C3 C 3.3660 -1.1160 15 bmse000719 1 C4 C 13.2583 0.7500 16 bmse000719 1 C5 C 12.8923 -0.6160 17 bmse000719 1 C6 C 11.8923 1.1160 18 bmse000719 1 H53 H 4.1306 0.7249 19 bmse000719 1 H54 H 3.3335 0.7249 20 bmse000719 1 H55 H 11.1278 -0.7249 21 bmse000719 1 H56 H 11.9248 -0.7249 22 bmse000719 1 H49 H 4.1996 -0.7249 23 bmse000719 1 H50 H 4.9966 -0.7249 24 bmse000719 1 H51 H 11.0588 0.7249 25 bmse000719 1 H52 H 10.2617 0.7249 26 bmse000719 1 H45 H 5.8626 0.7249 27 bmse000719 1 H46 H 5.0656 0.7249 28 bmse000719 1 H47 H 9.3957 -0.7249 29 bmse000719 1 H48 H 10.1928 -0.7249 30 bmse000719 1 H41 H 5.9316 -0.7249 31 bmse000719 1 H42 H 6.7287 -0.7249 32 bmse000719 1 H43 H 9.3267 0.7249 33 bmse000719 1 H44 H 8.5297 0.7249 34 bmse000719 1 H37 H 7.5947 0.7249 35 bmse000719 1 H38 H 6.7976 0.7249 36 bmse000719 1 H39 H 7.6637 -0.7249 37 bmse000719 1 H40 H 8.4607 -0.7249 38 bmse000719 1 H20 H 1.6900 -0.2131 39 bmse000719 1 H21 H 1.4631 -1.0600 40 bmse000719 1 H19 H 2.3100 -1.2869 41 bmse000719 1 H23 H 2.9030 0.9260 42 bmse000719 1 H24 H 2.0560 1.1530 43 bmse000719 1 H22 H 1.8291 0.3060 44 bmse000719 1 H27 H 2.8291 -1.4260 45 bmse000719 1 H26 H 3.6760 -1.6530 46 bmse000719 1 H25 H 3.9030 -0.8060 47 bmse000719 1 H28 H 13.5683 0.2131 48 bmse000719 1 H29 H 13.7953 1.0600 49 bmse000719 1 H30 H 12.9483 1.2869 50 bmse000719 1 H32 H 12.3554 -0.9260 51 bmse000719 1 H31 H 13.2023 -1.1530 52 bmse000719 1 H33 H 13.4292 -0.3060 53 bmse000719 1 H34 H 12.4292 1.4260 54 bmse000719 1 H35 H 11.5823 1.6530 55 bmse000719 1 H36 H 11.3554 0.8060 56 bmse000719 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N17 N1 BMRB bmse000719 1 N18 N2 BMRB bmse000719 1 C15 C3 BMRB bmse000719 1 C16 C4 BMRB bmse000719 1 C13 C5 BMRB bmse000719 1 C14 C6 BMRB bmse000719 1 C11 C7 BMRB bmse000719 1 C12 C8 BMRB bmse000719 1 C9 C9 BMRB bmse000719 1 C10 C10 BMRB bmse000719 1 C7 C11 BMRB bmse000719 1 C8 C12 BMRB bmse000719 1 C1 C13 BMRB bmse000719 1 C2 C14 BMRB bmse000719 1 C3 C15 BMRB bmse000719 1 C4 C16 BMRB bmse000719 1 C5 C17 BMRB bmse000719 1 C6 C18 BMRB bmse000719 1 H53 H19 BMRB bmse000719 1 H54 H20 BMRB bmse000719 1 H55 H21 BMRB bmse000719 1 H56 H22 BMRB bmse000719 1 H49 H23 BMRB bmse000719 1 H50 H24 BMRB bmse000719 1 H51 H25 BMRB bmse000719 1 H52 H26 BMRB bmse000719 1 H45 H27 BMRB bmse000719 1 H46 H28 BMRB bmse000719 1 H47 H29 BMRB bmse000719 1 H48 H30 BMRB bmse000719 1 H41 H31 BMRB bmse000719 1 H42 H32 BMRB bmse000719 1 H43 H33 BMRB bmse000719 1 H44 H34 BMRB bmse000719 1 H37 H35 BMRB bmse000719 1 H38 H36 BMRB bmse000719 1 H39 H37 BMRB bmse000719 1 H40 H38 BMRB bmse000719 1 H20 H39 BMRB bmse000719 1 H21 H40 BMRB bmse000719 1 H19 H41 BMRB bmse000719 1 H23 H42 BMRB bmse000719 1 H24 H43 BMRB bmse000719 1 H22 H44 BMRB bmse000719 1 H27 H45 BMRB bmse000719 1 H26 H46 BMRB bmse000719 1 H25 H47 BMRB bmse000719 1 H28 H48 BMRB bmse000719 1 H29 H49 BMRB bmse000719 1 H30 H50 BMRB bmse000719 1 H32 H51 BMRB bmse000719 1 H31 H52 BMRB bmse000719 1 H33 H53 BMRB bmse000719 1 H34 H54 BMRB bmse000719 1 H35 H55 BMRB bmse000719 1 H36 H56 BMRB bmse000719 1 N17 N17 ALATIS bmse000719 1 N18 N18 ALATIS bmse000719 1 C15 C15 ALATIS bmse000719 1 C16 C16 ALATIS bmse000719 1 C13 C13 ALATIS bmse000719 1 C14 C14 ALATIS bmse000719 1 C11 C11 ALATIS bmse000719 1 C12 C12 ALATIS bmse000719 1 C9 C9 ALATIS bmse000719 1 C10 C10 ALATIS bmse000719 1 C7 C7 ALATIS bmse000719 1 C8 C8 ALATIS bmse000719 1 C1 C1 ALATIS bmse000719 1 C2 C2 ALATIS bmse000719 1 C3 C3 ALATIS bmse000719 1 C4 C4 ALATIS bmse000719 1 C5 C5 ALATIS bmse000719 1 C6 C6 ALATIS bmse000719 1 H53 H53 ALATIS bmse000719 1 H54 H54 ALATIS bmse000719 1 H55 H55 ALATIS bmse000719 1 H56 H56 ALATIS bmse000719 1 H49 H49 ALATIS bmse000719 1 H50 H50 ALATIS bmse000719 1 H51 H51 ALATIS bmse000719 1 H52 H52 ALATIS bmse000719 1 H45 H45 ALATIS bmse000719 1 H46 H46 ALATIS bmse000719 1 H47 H47 ALATIS bmse000719 1 H48 H48 ALATIS bmse000719 1 H41 H41 ALATIS bmse000719 1 H42 H42 ALATIS bmse000719 1 H43 H43 ALATIS bmse000719 1 H44 H44 ALATIS bmse000719 1 H37 H37 ALATIS bmse000719 1 H38 H38 ALATIS bmse000719 1 H39 H39 ALATIS bmse000719 1 H40 H40 ALATIS bmse000719 1 H20 H20 ALATIS bmse000719 1 H21 H21 ALATIS bmse000719 1 H19 H19 ALATIS bmse000719 1 H23 H23 ALATIS bmse000719 1 H24 H24 ALATIS bmse000719 1 H22 H22 ALATIS bmse000719 1 H27 H27 ALATIS bmse000719 1 H26 H26 ALATIS bmse000719 1 H25 H25 ALATIS bmse000719 1 H28 H28 ALATIS bmse000719 1 H29 H29 ALATIS bmse000719 1 H30 H30 ALATIS bmse000719 1 H32 H32 ALATIS bmse000719 1 H31 H31 ALATIS bmse000719 1 H33 H33 ALATIS bmse000719 1 H34 H34 ALATIS bmse000719 1 H35 H35 ALATIS bmse000719 1 H36 H36 ALATIS bmse000719 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING N17 C15 bmse000719 1 2 covalent SING N17 C1 bmse000719 1 3 covalent SING N17 C2 bmse000719 1 4 covalent SING N17 C3 bmse000719 1 5 covalent SING N18 C16 bmse000719 1 6 covalent SING N18 C4 bmse000719 1 7 covalent SING N18 C5 bmse000719 1 8 covalent SING N18 C6 bmse000719 1 9 covalent SING C15 C13 bmse000719 1 10 covalent SING C15 H53 bmse000719 1 11 covalent SING C15 H54 bmse000719 1 12 covalent SING C16 C14 bmse000719 1 13 covalent SING C16 H55 bmse000719 1 14 covalent SING C16 H56 bmse000719 1 15 covalent SING C13 C11 bmse000719 1 16 covalent SING C13 H49 bmse000719 1 17 covalent SING C13 H50 bmse000719 1 18 covalent SING C14 C12 bmse000719 1 19 covalent SING C14 H51 bmse000719 1 20 covalent SING C14 H52 bmse000719 1 21 covalent SING C11 C9 bmse000719 1 22 covalent SING C11 H45 bmse000719 1 23 covalent SING C11 H46 bmse000719 1 24 covalent SING C12 C10 bmse000719 1 25 covalent SING C12 H47 bmse000719 1 26 covalent SING C12 H48 bmse000719 1 27 covalent SING C9 C7 bmse000719 1 28 covalent SING C9 H41 bmse000719 1 29 covalent SING C9 H42 bmse000719 1 30 covalent SING C10 C8 bmse000719 1 31 covalent SING C10 H43 bmse000719 1 32 covalent SING C10 H44 bmse000719 1 33 covalent SING C7 C8 bmse000719 1 34 covalent SING C7 H37 bmse000719 1 35 covalent SING C7 H38 bmse000719 1 36 covalent SING C8 H39 bmse000719 1 37 covalent SING C8 H40 bmse000719 1 38 covalent SING C1 H20 bmse000719 1 39 covalent SING C1 H21 bmse000719 1 40 covalent SING C1 H19 bmse000719 1 41 covalent SING C2 H23 bmse000719 1 42 covalent SING C2 H24 bmse000719 1 43 covalent SING C2 H22 bmse000719 1 44 covalent SING C3 H27 bmse000719 1 45 covalent SING C3 H26 bmse000719 1 46 covalent SING C3 H25 bmse000719 1 47 covalent SING C4 H28 bmse000719 1 48 covalent SING C4 H29 bmse000719 1 49 covalent SING C4 H30 bmse000719 1 50 covalent SING C5 H32 bmse000719 1 51 covalent SING C5 H31 bmse000719 1 52 covalent SING C5 H33 bmse000719 1 53 covalent SING C6 H34 bmse000719 1 54 covalent SING C6 H35 bmse000719 1 55 covalent SING C6 H36 bmse000719 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677851 sid decamethonium 'matching entry' bmse000719 1 no PubChem 2968 cid decamethonium 'matching entry' bmse000719 1 no PubChem 12075375 sid decamethonium 'matching entry' bmse000719 1 no PubChem 26697291 sid decamethonium 'matching entry' bmse000719 1 no PubChem 13898 sid decamethonium 'matching entry' bmse000719 1 no 'CAS Registry' 156-74-1 'registry number' decamethonium 'matching entry' bmse000719 1 no ChEBI CHEBI:41934 ? decamethonium 'matching entry' bmse000719 1 no KEGG C11733 'compound ID' decamethonium 'matching entry' bmse000719 1 no ZINC ZINC01532339 ? decamethonium 'matching entry' bmse000719 1 yes MMCD cq_08322 ? decamethonium 'matching entry' bmse000719 1 no PDB DME 'Chemical Component' decamethonium 'matching entry' bmse000719 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 bmse000719 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000719 _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.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 decamethonium 'natural abundance' 1 $decamethonium Solute 100 mM sigma 'decamethonium bromide' n/a bmse000719 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000719 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000719 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000719 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000719 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 bmse000719 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000719 1 temperature 298 K bmse000719 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000719 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000719 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000719 1 Processing bmse000719 1 'Data analysis' bmse000719 1 'Peak picking' bmse000719 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000719 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000719 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000719 2 Processing bmse000719 2 'Data analysis' bmse000719 2 'Peak picking' bmse000719 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000719 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000719 _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 $Bruker_DMX_500 bmse000719 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000719 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000719 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000719 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000719 _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 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000719 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000719 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference 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 bmse000719 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000719 1 3 '1D 13C' 1 $sample_1 bmse000719 1 4 '1D DEPT90' 1 $sample_1 bmse000719 1 5 '1D DEPT135' 1 $sample_1 bmse000719 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000719 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000719 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000719 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_1 bmse000719 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C15 C 13 69.442 1 C3 bmse000719 1 2 1 1 1 C16 C 13 69.442 1 C4 bmse000719 1 3 1 1 1 C13 C 13 24.922 1 C5 bmse000719 1 4 1 1 1 C14 C 13 24.922 1 C6 bmse000719 1 5 1 1 1 C11 C 13 28.07 1 C7 bmse000719 1 6 1 1 1 C12 C 13 28.07 1 C8 bmse000719 1 7 1 1 1 C9 C 13 30.959 4 C9 bmse000719 1 8 1 1 1 C9 C 13 30.794 4 C9 bmse000719 1 9 1 1 1 C10 C 13 30.959 4 C10 bmse000719 1 10 1 1 1 C10 C 13 30.794 4 C10 bmse000719 1 11 1 1 1 C7 C 13 30.959 4 C11 bmse000719 1 12 1 1 1 C7 C 13 30.794 4 C11 bmse000719 1 13 1 1 1 C8 C 13 30.959 4 C12 bmse000719 1 14 1 1 1 C8 C 13 30.794 4 C12 bmse000719 1 15 1 1 1 C1 C 13 55.44 1 C13 bmse000719 1 16 1 1 1 C2 C 13 55.44 1 C14 bmse000719 1 17 1 1 1 C3 C 13 55.44 1 C15 bmse000719 1 18 1 1 1 C4 C 13 55.44 1 C16 bmse000719 1 19 1 1 1 C5 C 13 55.44 1 C17 bmse000719 1 20 1 1 1 C6 C 13 55.44 1 C18 bmse000719 1 21 1 1 1 H53 H 1 3.302 1 H19 bmse000719 1 22 1 1 1 H54 H 1 3.302 1 H20 bmse000719 1 23 1 1 1 H55 H 1 3.302 1 H21 bmse000719 1 24 1 1 1 H56 H 1 3.302 1 H22 bmse000719 1 25 1 1 1 H49 H 1 1.773 1 H23 bmse000719 1 26 1 1 1 H50 H 1 1.773 1 H24 bmse000719 1 27 1 1 1 H51 H 1 1.773 1 H25 bmse000719 1 28 1 1 1 H52 H 1 1.773 1 H26 bmse000719 1 29 1 1 1 H45 H 1 1.355 4 H27 bmse000719 1 30 1 1 1 H45 H 1 1.312 4 H27 bmse000719 1 31 1 1 1 H46 H 1 1.355 4 H28 bmse000719 1 32 1 1 1 H46 H 1 1.312 4 H28 bmse000719 1 33 1 1 1 H47 H 1 1.355 4 H29 bmse000719 1 34 1 1 1 H47 H 1 1.312 4 H29 bmse000719 1 35 1 1 1 H48 H 1 1.355 4 H30 bmse000719 1 36 1 1 1 H48 H 1 1.312 4 H30 bmse000719 1 37 1 1 1 H41 H 1 1.355 4 H31 bmse000719 1 38 1 1 1 H41 H 1 1.312 4 H31 bmse000719 1 39 1 1 1 H42 H 1 1.355 4 H32 bmse000719 1 40 1 1 1 H42 H 1 1.312 4 H32 bmse000719 1 41 1 1 1 H43 H 1 1.355 4 H33 bmse000719 1 42 1 1 1 H43 H 1 1.312 4 H33 bmse000719 1 43 1 1 1 H44 H 1 1.355 4 H34 bmse000719 1 44 1 1 1 H44 H 1 1.312 4 H34 bmse000719 1 45 1 1 1 H37 H 1 1.355 4 H35 bmse000719 1 46 1 1 1 H37 H 1 1.312 4 H35 bmse000719 1 47 1 1 1 H38 H 1 1.355 4 H36 bmse000719 1 48 1 1 1 H38 H 1 1.312 4 H36 bmse000719 1 49 1 1 1 H39 H 1 1.355 4 H37 bmse000719 1 50 1 1 1 H39 H 1 1.312 4 H37 bmse000719 1 51 1 1 1 H40 H 1 1.355 4 H38 bmse000719 1 52 1 1 1 H40 H 1 1.312 4 H38 bmse000719 1 53 1 1 1 H20 H 1 3.095 1 H39 bmse000719 1 54 1 1 1 H21 H 1 3.095 1 H40 bmse000719 1 55 1 1 1 H19 H 1 3.095 1 H41 bmse000719 1 56 1 1 1 H23 H 1 3.095 1 H42 bmse000719 1 57 1 1 1 H24 H 1 3.095 1 H43 bmse000719 1 58 1 1 1 H22 H 1 3.095 1 H44 bmse000719 1 59 1 1 1 H27 H 1 3.095 1 H45 bmse000719 1 60 1 1 1 H26 H 1 3.095 1 H46 bmse000719 1 61 1 1 1 H25 H 1 3.095 1 H47 bmse000719 1 62 1 1 1 H28 H 1 3.095 1 H48 bmse000719 1 63 1 1 1 H29 H 1 3.095 1 H49 bmse000719 1 64 1 1 1 H30 H 1 3.095 1 H50 bmse000719 1 65 1 1 1 H32 H 1 3.095 1 H51 bmse000719 1 66 1 1 1 H31 H 1 3.095 1 H52 bmse000719 1 67 1 1 1 H33 H 1 3.095 1 H53 bmse000719 1 68 1 1 1 H34 H 1 3.095 1 H54 bmse000719 1 69 1 1 1 H35 H 1 3.095 1 H55 bmse000719 1 70 1 1 1 H36 H 1 3.095 1 H56 bmse000719 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000719 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000719 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_1 bmse000719 1 2 $software_2 bmse000719 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000719 1 2 bmse000719 1 3 bmse000719 1 4 bmse000719 1 5 bmse000719 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 4 0.5 integration bmse000719 1 2 18 0.5 integration bmse000719 1 3 4 0.5 integration bmse000719 1 4 8 0.5 integration bmse000719 1 5 4 0.5 integration bmse000719 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.3016 m bmse000719 1 2 1 3.0955 s bmse000719 1 3 1 1.7734 m bmse000719 1 4 1 1.3554 m bmse000719 1 5 1 1.3124 m bmse000719 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.3016 1 1 1 1 H53 bmse000719 1 1 1 3.3016 1 1 1 1 H54 bmse000719 1 1 1 3.3016 1 1 1 1 H55 bmse000719 1 1 1 3.3016 1 1 1 1 H56 bmse000719 1 2 1 3.0955 1 1 1 1 H20 bmse000719 1 2 1 3.0955 1 1 1 1 H21 bmse000719 1 2 1 3.0955 1 1 1 1 H19 bmse000719 1 2 1 3.0955 1 1 1 1 H23 bmse000719 1 2 1 3.0955 1 1 1 1 H24 bmse000719 1 2 1 3.0955 1 1 1 1 H22 bmse000719 1 2 1 3.0955 1 1 1 1 H27 bmse000719 1 2 1 3.0955 1 1 1 1 H26 bmse000719 1 2 1 3.0955 1 1 1 1 H25 bmse000719 1 2 1 3.0955 1 1 1 1 H28 bmse000719 1 2 1 3.0955 1 1 1 1 H29 bmse000719 1 2 1 3.0955 1 1 1 1 H30 bmse000719 1 2 1 3.0955 1 1 1 1 H32 bmse000719 1 2 1 3.0955 1 1 1 1 H31 bmse000719 1 2 1 3.0955 1 1 1 1 H33 bmse000719 1 2 1 3.0955 1 1 1 1 H34 bmse000719 1 2 1 3.0955 1 1 1 1 H35 bmse000719 1 2 1 3.0955 1 1 1 1 H36 bmse000719 1 3 1 1.7734 1 1 1 1 H49 bmse000719 1 3 1 1.7734 1 1 1 1 H50 bmse000719 1 3 1 1.7734 1 1 1 1 H51 bmse000719 1 3 1 1.7734 1 1 1 1 H52 bmse000719 1 4 1 1.3554 1 1 1 1 H45 bmse000719 1 4 1 1.3554 1 1 1 1 H46 bmse000719 1 4 1 1.3554 1 1 1 1 H47 bmse000719 1 4 1 1.3554 1 1 1 1 H48 bmse000719 1 4 1 1.3554 1 1 1 1 H41 bmse000719 1 4 1 1.3554 1 1 1 1 H42 bmse000719 1 4 1 1.3554 1 1 1 1 H43 bmse000719 1 4 1 1.3554 1 1 1 1 H44 bmse000719 1 4 1 1.3554 1 1 1 1 H37 bmse000719 1 4 1 1.3554 1 1 1 1 H38 bmse000719 1 4 1 1.3554 1 1 1 1 H39 bmse000719 1 4 1 1.3554 1 1 1 1 H40 bmse000719 1 5 1 1.3124 1 1 1 1 H45 bmse000719 1 5 1 1.3124 1 1 1 1 H46 bmse000719 1 5 1 1.3124 1 1 1 1 H47 bmse000719 1 5 1 1.3124 1 1 1 1 H48 bmse000719 1 5 1 1.3124 1 1 1 1 H41 bmse000719 1 5 1 1.3124 1 1 1 1 H42 bmse000719 1 5 1 1.3124 1 1 1 1 H43 bmse000719 1 5 1 1.3124 1 1 1 1 H44 bmse000719 1 5 1 1.3124 1 1 1 1 H37 bmse000719 1 5 1 1.3124 1 1 1 1 H38 bmse000719 1 5 1 1.3124 1 1 1 1 H39 bmse000719 1 5 1 1.3124 1 1 1 1 H40 bmse000719 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000719 1 2 bmse000719 1 3 bmse000719 1 4 bmse000719 1 5 bmse000719 1 6 bmse000719 1 7 bmse000719 1 8 bmse000719 1 9 bmse000719 1 10 bmse000719 1 11 bmse000719 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 87996648 Height bmse000719 1 2 55441732 Height bmse000719 1 3 76854296 Height bmse000719 1 4 55924428 Height bmse000719 1 5 96251576 Height bmse000719 1 6 1800217984 Height bmse000719 1 7 42820412 Height bmse000719 1 8 54384160 Height bmse000719 1 9 43009640 Height bmse000719 1 10 208817072 Height bmse000719 1 11 100665600 Height bmse000719 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 3.319 bmse000719 1 2 1 3.309 bmse000719 1 3 1 3.302 bmse000719 1 4 1 3.293 bmse000719 1 5 1 3.284 bmse000719 1 6 1 3.094 bmse000719 1 7 1 1.788 bmse000719 1 8 1 1.772 bmse000719 1 9 1 1.757 bmse000719 1 10 1 1.354 bmse000719 1 11 1 1.312 bmse000719 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 bmse000719 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000719 2 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_1 bmse000719 2 2 $software_2 bmse000719 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000719 2 2 bmse000719 2 3 bmse000719 2 4 bmse000719 2 5 bmse000719 2 6 bmse000719 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 69.442 bmse000719 2 2 1 55.440 bmse000719 2 3 1 30.959 bmse000719 2 4 1 30.794 bmse000719 2 5 1 28.070 bmse000719 2 6 1 24.922 bmse000719 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 69.442 1 1 1 1 C15 ? bmse000719 2 1 1 69.442 1 1 1 1 C16 ? bmse000719 2 2 1 55.440 1 1 1 1 C1 broadpeak bmse000719 2 2 1 55.440 1 1 1 1 C2 broadpeak bmse000719 2 2 1 55.440 1 1 1 1 C3 broadpeak bmse000719 2 2 1 55.440 1 1 1 1 C4 broadpeak bmse000719 2 2 1 55.440 1 1 1 1 C5 broadpeak bmse000719 2 2 1 55.440 1 1 1 1 C6 broadpeak bmse000719 2 3 1 30.959 1 1 1 1 C10 ? bmse000719 2 3 1 30.959 1 1 1 1 C7 ? bmse000719 2 3 1 30.959 1 1 1 1 C9 ? bmse000719 2 4 1 30.794 1 1 1 1 C10 ? bmse000719 2 4 1 30.794 1 1 1 1 C7 ? bmse000719 2 4 1 30.794 1 1 1 1 C9 ? bmse000719 2 5 1 28.070 1 1 1 1 C11 ? bmse000719 2 5 1 28.070 1 1 1 1 C12 ? bmse000719 2 6 1 24.922 1 1 1 1 C13 ? bmse000719 2 6 1 24.922 1 1 1 1 C14 ? bmse000719 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000719 2 2 bmse000719 2 3 bmse000719 2 4 bmse000719 2 5 bmse000719 2 6 bmse000719 2 7 bmse000719 2 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 171746448 Height bmse000719 2 2 351016704 Height bmse000719 2 3 470395168 Height bmse000719 2 4 466294272 Height bmse000719 2 5 348133824 Height bmse000719 2 6 310499072 Height bmse000719 2 7 483289792 Height bmse000719 2 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 69.438 bmse000719 2 2 1 55.477 bmse000719 2 3 1 55.456 bmse000719 2 4 1 30.974 bmse000719 2 5 1 30.790 bmse000719 2 6 1 28.083 bmse000719 2 7 1 24.930 bmse000719 2 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 bmse000719 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000719 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_1 bmse000719 3 2 $software_2 bmse000719 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000719 3 2 bmse000719 3 3 bmse000719 3 4 bmse000719 3 5 bmse000719 3 6 bmse000719 3 7 bmse000719 3 8 bmse000719 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 69.441 negative bmse000719 3 2 1 55.469 positive bmse000719 3 3 1 55.441 positive bmse000719 3 4 1 55.412 positive bmse000719 3 5 1 30.962 negative bmse000719 3 6 1 30.797 negative bmse000719 3 7 1 28.072 negative bmse000719 3 8 1 24.923 negative bmse000719 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 69.441 1 1 1 1 C15 bmse000719 3 1 1 69.441 1 1 1 1 C16 bmse000719 3 2 1 55.469 1 1 1 1 C1 bmse000719 3 2 1 55.469 1 1 1 1 C2 bmse000719 3 2 1 55.469 1 1 1 1 C3 bmse000719 3 2 1 55.469 1 1 1 1 C4 bmse000719 3 2 1 55.469 1 1 1 1 C5 bmse000719 3 2 1 55.469 1 1 1 1 C6 bmse000719 3 3 1 55.441 1 1 1 1 C1 bmse000719 3 3 1 55.441 1 1 1 1 C2 bmse000719 3 3 1 55.441 1 1 1 1 C3 bmse000719 3 3 1 55.441 1 1 1 1 C4 bmse000719 3 3 1 55.441 1 1 1 1 C5 bmse000719 3 3 1 55.441 1 1 1 1 C6 bmse000719 3 4 1 55.412 1 1 1 1 C1 bmse000719 3 4 1 55.412 1 1 1 1 C2 bmse000719 3 4 1 55.412 1 1 1 1 C3 bmse000719 3 4 1 55.412 1 1 1 1 C4 bmse000719 3 4 1 55.412 1 1 1 1 C5 bmse000719 3 4 1 55.412 1 1 1 1 C6 bmse000719 3 5 1 30.962 1 1 1 1 C10 bmse000719 3 5 1 30.962 1 1 1 1 C7 bmse000719 3 5 1 30.962 1 1 1 1 C9 bmse000719 3 6 1 30.797 1 1 1 1 C10 bmse000719 3 6 1 30.797 1 1 1 1 C7 bmse000719 3 6 1 30.797 1 1 1 1 C9 bmse000719 3 7 1 28.072 1 1 1 1 C11 bmse000719 3 7 1 28.072 1 1 1 1 C12 bmse000719 3 8 1 24.923 1 1 1 1 C13 bmse000719 3 8 1 24.923 1 1 1 1 C14 bmse000719 3 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000719 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000719 4 2 C 13 'Full C' 18854.049891114 bmse000719 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_1 bmse000719 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000719 4 2 bmse000719 4 3 bmse000719 4 4 bmse000719 4 5 bmse000719 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.305 bmse000719 4 1 2 69.437 bmse000719 4 2 1 3.097 bmse000719 4 2 2 55.453 bmse000719 4 3 1 1.336 bmse000719 4 3 2 30.914 bmse000719 4 4 1 1.358 bmse000719 4 4 2 28.097 bmse000719 4 5 1 1.776 bmse000719 4 5 2 24.971 bmse000719 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.305 1 1 1 1 H53 ? bmse000719 4 1 1 3.305 1 1 1 1 H54 ? bmse000719 4 1 1 3.305 1 1 1 1 H55 ? bmse000719 4 1 1 3.305 1 1 1 1 H56 ? bmse000719 4 1 2 69.437 1 1 1 1 C15 ? bmse000719 4 1 2 69.437 1 1 1 1 C16 ? bmse000719 4 2 1 3.097 1 1 1 1 H20 ? bmse000719 4 2 1 3.097 1 1 1 1 H21 ? bmse000719 4 2 1 3.097 1 1 1 1 H19 ? bmse000719 4 2 1 3.097 1 1 1 1 H23 ? bmse000719 4 2 1 3.097 1 1 1 1 H24 ? bmse000719 4 2 1 3.097 1 1 1 1 H22 ? bmse000719 4 2 1 3.097 1 1 1 1 H27 ? bmse000719 4 2 1 3.097 1 1 1 1 H26 ? bmse000719 4 2 1 3.097 1 1 1 1 H25 ? bmse000719 4 2 1 3.097 1 1 1 1 H28 ? bmse000719 4 2 1 3.097 1 1 1 1 H29 ? bmse000719 4 2 1 3.097 1 1 1 1 H30 ? bmse000719 4 2 1 3.097 1 1 1 1 H32 ? bmse000719 4 2 1 3.097 1 1 1 1 H31 ? bmse000719 4 2 1 3.097 1 1 1 1 H33 ? bmse000719 4 2 1 3.097 1 1 1 1 H34 ? bmse000719 4 2 1 3.097 1 1 1 1 H35 ? bmse000719 4 2 1 3.097 1 1 1 1 H36 ? bmse000719 4 2 2 55.453 1 1 1 1 C1 ? bmse000719 4 2 2 55.453 1 1 1 1 C2 ? bmse000719 4 2 2 55.453 1 1 1 1 C3 ? bmse000719 4 2 2 55.453 1 1 1 1 C4 ? bmse000719 4 2 2 55.453 1 1 1 1 C5 ? bmse000719 4 2 2 55.453 1 1 1 1 C6 ? bmse000719 4 3 1 1.336 1 1 1 1 H41 ? bmse000719 4 3 1 1.336 1 1 1 1 H42 ? bmse000719 4 3 1 1.336 1 1 1 1 H43 ? bmse000719 4 3 1 1.336 1 1 1 1 H44 ? bmse000719 4 3 1 1.336 1 1 1 1 H37 ? bmse000719 4 3 1 1.336 1 1 1 1 H38 ? bmse000719 4 3 1 1.336 1 1 1 1 H39 ? bmse000719 4 3 1 1.336 1 1 1 1 H40 ? bmse000719 4 3 2 30.914 1 1 1 1 C10 ? bmse000719 4 3 2 30.914 1 1 1 1 C7 ? bmse000719 4 3 2 30.914 1 1 1 1 C9 ? bmse000719 4 4 1 1.358 1 1 1 1 H45 ? bmse000719 4 4 1 1.358 1 1 1 1 H46 ? bmse000719 4 4 1 1.358 1 1 1 1 H47 ? bmse000719 4 4 1 1.358 1 1 1 1 H48 ? bmse000719 4 4 2 28.097 1 1 1 1 C11 ? bmse000719 4 4 2 28.097 1 1 1 1 C12 ? bmse000719 4 5 1 1.776 1 1 1 1 H49 'Long range coupling with peak(s)toc3,4,7,8' bmse000719 4 5 1 1.776 1 1 1 1 H50 'Long range coupling with peak(s)toc3,4,7,8' bmse000719 4 5 1 1.776 1 1 1 1 H51 'Long range coupling with peak(s)toc3,4,7,8' bmse000719 4 5 1 1.776 1 1 1 1 H52 'Long range coupling with peak(s)toc3,4,7,8' bmse000719 4 5 2 24.971 1 1 1 1 C13 'Long range coupling with peak(s)toc3,4,7,8' bmse000719 4 5 2 24.971 1 1 1 1 C14 'Long range coupling with peak(s)toc3,4,7,8' bmse000719 4 stop_ save_