data_bmse000777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000777 _Entry.Title tributyl_phosphate _Entry.Version_type update _Entry.Submission_date 2010-09-15 _Entry.Accession_date 2010-09-15 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-09-15 _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/BMSE000777 _Entry.BMRB_internal_directory_name tributyl_phosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000777 2 Mark Anderson E. bmse000777 3 John Markley L. bmse000777 4 Ravi Rapolu ? bmse000777 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 bmse000777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000777 '1H chemical shifts' 27 bmse000777 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 . . 2010-09-15 2010-09-15 original BMRB 'Original spectra from MMC' bmse000777 2 . . 2010-10-08 2010-09-15 update BMRB 'Removed empty loops for database compliance' bmse000777 3 . . 2010-10-12 2010-09-15 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000777 4 . . 2010-11-16 2010-09-15 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000777 5 . . 2010-12-08 2010-09-15 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000777 6 . . 2011-04-04 2010-09-15 update BMRB 'Added Provenance tag to chem_comp' bmse000777 7 . . 2011-09-09 2010-09-15 update BMRB 'Brought up to date with latest Dictionary' bmse000777 8 . . 2011-12-14 2010-09-15 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000777 9 . . 2011-12-16 2010-09-15 update BMRB 'Standardized solvent' bmse000777 10 . . 2012-04-24 2010-09-15 update BMRB 'removed existing assignments, existing spectral peaks' bmse000777 11 . . 2012-04-24 2010-09-15 update BMRB 'Updating transitions; fixed peak description' bmse000777 12 . . 2012-07-24 2010-09-15 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000777 13 . . 2012-09-13 2010-09-15 update BMRB 'Added PubChem SID 111677902 to database loop' bmse000777 14 . . 2012-10-17 2010-09-15 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000777 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000777 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000777 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000777 _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. bmse000777 1 2 T. Barrett T. ? bmse000777 1 3 D. Benson D. A. bmse000777 1 4 S. Bryant S. H. bmse000777 1 5 K. Canese K. ? bmse000777 1 6 V. Chetvenin V. ? bmse000777 1 7 D. Church D. M. bmse000777 1 8 M. DiCuccio M. ? bmse000777 1 9 R. Edgar R. ? bmse000777 1 10 S. Federhen S. ? bmse000777 1 11 L. Geer L. Y. bmse000777 1 12 W. Helmberg W. ? bmse000777 1 13 Y. Kapustin Y. ? bmse000777 1 14 D. Kenton D. L. bmse000777 1 15 O. Khovayko O. ? bmse000777 1 16 D. Lipman D. J. bmse000777 1 17 T. Madden T. L. bmse000777 1 18 D. Maglott D. R. bmse000777 1 19 J. Ostell J. ? bmse000777 1 20 K. Pruitt K. D. bmse000777 1 21 G. Schuler G. D. bmse000777 1 22 L. Schriml L. M. bmse000777 1 23 E. Sequeira E. ? bmse000777 1 24 S. Sherry S. T. bmse000777 1 25 K. Sirotkin K. ? bmse000777 1 26 A. Souvorov A. ? bmse000777 1 27 G. Starchenko G. ? bmse000777 1 28 T. Suzek T. O. bmse000777 1 29 R. Tatusov R. ? bmse000777 1 30 T. Tatusova T. A. bmse000777 1 31 L. Bagner L. ? bmse000777 1 32 E. Yaschenko E. ? bmse000777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000777 _Assembly.ID 1 _Assembly.Name 'Tributyl Phosphate' _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 'Tributyl Phosphate' 1 $Tributyl-Phosphate yes native no no bmse000777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tributyl-Phosphate _Entity.Sf_category entity _Entity.Sf_framecode Tributyl-Phosphate _Entity.Entry_ID bmse000777 _Entity.ID 1 _Entity.Name 'Tributyl Phosphate' _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 bmse000777 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 bmse000777 _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 $Tributyl-Phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000777 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 bmse000777 _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 $Tributyl-Phosphate 'chemical synthesis' bmse000777 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 bmse000777 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Tributyl Phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000777 _Chem_comp.InChI_code InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H27 O4 P' _Chem_comp.Formula_weight 266.314141 _Chem_comp.Formula_mono_iso_wt_nat 266.1646958651 _Chem_comp.Formula_mono_iso_wt_13C 278.2049539187 _Chem_comp.Formula_mono_iso_wt_15N 266.1646958651 _Chem_comp.Formula_mono_iso_wt_13C_15N 278.2049539187 _Chem_comp.Image_file_name bmse000777.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000777.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 TBP synonym bmse000777 1 Tributylphosphat synonym bmse000777 1 'Butyl phosphate' synonym bmse000777 1 Tributylphosphate synonym bmse000777 1 'Tributyle (phosphate de)' synonym bmse000777 1 'Phosphoric acid tri-n-butyl ester' synonym bmse000777 1 'Phosphoric acid, tributyl ester' synonym bmse000777 1 'Tri-n-butyl phosphate' synonym bmse000777 1 'Tributyl phosphate' synonym bmse000777 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/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 INCHI na na bmse000777 1 InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 INCHI ALATIS 3.003 bmse000777 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 'tributyl phosphate' PUBCHEM_IUPAC_NAME bmse000777 1 'phosphoric acid tributyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000777 1 'tributyl phosphate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000777 1 'phosphoric acid tributyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000777 1 'tributyl phosphate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000777 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCOP(=O)(OCCCC)OCCCC bmse000777 1 isomeric CCCCOP(=O)(OCCCC)OCCCC bmse000777 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 P17 P 6.3301 -1.7320 1 bmse000777 1 O14 O 7.1962 -1.2320 2 bmse000777 1 O15 O 5.4641 -2.2320 3 bmse000777 1 O16 O 5.8301 -0.8660 4 bmse000777 1 O13 O 6.8301 -2.5981 5 bmse000777 1 C7 C 8.9282 -1.2320 6 bmse000777 1 C8 C 3.7320 -2.2320 7 bmse000777 1 C9 C 5.8301 0.8660 8 bmse000777 1 C10 C 8.0622 -1.7320 9 bmse000777 1 C11 C 4.5981 -1.7320 10 bmse000777 1 C12 C 6.3301 0.0000 11 bmse000777 1 C4 C 9.7942 -1.7320 12 bmse000777 1 C5 C 2.8660 -1.7320 13 bmse000777 1 C6 C 6.3301 1.7320 14 bmse000777 1 C1 C 10.6603 -1.2320 15 bmse000777 1 C2 C 2.0000 -2.2320 16 bmse000777 1 C3 C 5.8301 2.5981 17 bmse000777 1 H37 H 5.3552 1.2646 18 bmse000777 1 H38 H 5.3552 0.4675 19 bmse000777 1 H35 H 3.3335 -2.7070 20 bmse000777 1 H36 H 4.1306 -2.7070 21 bmse000777 1 H33 H 9.3267 -0.7571 22 bmse000777 1 H34 H 8.5297 -0.7571 23 bmse000777 1 H43 H 6.8051 -0.3985 24 bmse000777 1 H44 H 6.8051 0.3985 25 bmse000777 1 H41 H 4.9966 -1.2571 26 bmse000777 1 H42 H 4.1996 -1.2571 27 bmse000777 1 H39 H 7.6636 -2.2070 28 bmse000777 1 H40 H 8.4607 -2.2070 29 bmse000777 1 H27 H 9.3957 -2.2070 30 bmse000777 1 H28 H 10.1928 -2.2070 31 bmse000777 1 H29 H 3.2646 -1.2571 32 bmse000777 1 H30 H 2.4675 -1.2571 33 bmse000777 1 H31 H 6.8051 1.3335 34 bmse000777 1 H32 H 6.8051 2.1306 35 bmse000777 1 H20 H 10.9703 -1.7690 36 bmse000777 1 H19 H 11.1972 -0.9221 37 bmse000777 1 H18 H 10.3503 -0.6951 38 bmse000777 1 H21 H 1.6900 -1.6951 39 bmse000777 1 H23 H 1.4631 -2.5420 40 bmse000777 1 H22 H 2.3100 -2.7690 41 bmse000777 1 H25 H 6.3671 2.9081 42 bmse000777 1 H26 H 5.5201 3.1350 43 bmse000777 1 H24 H 5.2932 2.2881 44 bmse000777 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P17 P1 BMRB bmse000777 1 O14 O2 BMRB bmse000777 1 O15 O3 BMRB bmse000777 1 O16 O4 BMRB bmse000777 1 O13 O5 BMRB bmse000777 1 C7 C6 BMRB bmse000777 1 C8 C7 BMRB bmse000777 1 C9 C8 BMRB bmse000777 1 C10 C9 BMRB bmse000777 1 C11 C10 BMRB bmse000777 1 C12 C11 BMRB bmse000777 1 C4 C12 BMRB bmse000777 1 C5 C13 BMRB bmse000777 1 C6 C14 BMRB bmse000777 1 C1 C15 BMRB bmse000777 1 C2 C16 BMRB bmse000777 1 C3 C17 BMRB bmse000777 1 H37 H18 BMRB bmse000777 1 H38 H19 BMRB bmse000777 1 H35 H20 BMRB bmse000777 1 H36 H21 BMRB bmse000777 1 H33 H22 BMRB bmse000777 1 H34 H23 BMRB bmse000777 1 H43 H24 BMRB bmse000777 1 H44 H25 BMRB bmse000777 1 H41 H26 BMRB bmse000777 1 H42 H27 BMRB bmse000777 1 H39 H28 BMRB bmse000777 1 H40 H29 BMRB bmse000777 1 H27 H30 BMRB bmse000777 1 H28 H31 BMRB bmse000777 1 H29 H32 BMRB bmse000777 1 H30 H33 BMRB bmse000777 1 H31 H34 BMRB bmse000777 1 H32 H35 BMRB bmse000777 1 H20 H36 BMRB bmse000777 1 H19 H37 BMRB bmse000777 1 H18 H38 BMRB bmse000777 1 H21 H39 BMRB bmse000777 1 H23 H40 BMRB bmse000777 1 H22 H41 BMRB bmse000777 1 H25 H42 BMRB bmse000777 1 H26 H43 BMRB bmse000777 1 H24 H44 BMRB bmse000777 1 P17 P17 ALATIS bmse000777 1 O14 O14 ALATIS bmse000777 1 O15 O15 ALATIS bmse000777 1 O16 O16 ALATIS bmse000777 1 O13 O13 ALATIS bmse000777 1 C7 C7 ALATIS bmse000777 1 C8 C8 ALATIS bmse000777 1 C9 C9 ALATIS bmse000777 1 C10 C10 ALATIS bmse000777 1 C11 C11 ALATIS bmse000777 1 C12 C12 ALATIS bmse000777 1 C4 C4 ALATIS bmse000777 1 C5 C5 ALATIS bmse000777 1 C6 C6 ALATIS bmse000777 1 C1 C1 ALATIS bmse000777 1 C2 C2 ALATIS bmse000777 1 C3 C3 ALATIS bmse000777 1 H37 H37 ALATIS bmse000777 1 H38 H38 ALATIS bmse000777 1 H35 H35 ALATIS bmse000777 1 H36 H36 ALATIS bmse000777 1 H33 H33 ALATIS bmse000777 1 H34 H34 ALATIS bmse000777 1 H43 H43 ALATIS bmse000777 1 H44 H44 ALATIS bmse000777 1 H41 H41 ALATIS bmse000777 1 H42 H42 ALATIS bmse000777 1 H39 H39 ALATIS bmse000777 1 H40 H40 ALATIS bmse000777 1 H27 H27 ALATIS bmse000777 1 H28 H28 ALATIS bmse000777 1 H29 H29 ALATIS bmse000777 1 H30 H30 ALATIS bmse000777 1 H31 H31 ALATIS bmse000777 1 H32 H32 ALATIS bmse000777 1 H20 H20 ALATIS bmse000777 1 H19 H19 ALATIS bmse000777 1 H18 H18 ALATIS bmse000777 1 H21 H21 ALATIS bmse000777 1 H23 H23 ALATIS bmse000777 1 H22 H22 ALATIS bmse000777 1 H25 H25 ALATIS bmse000777 1 H26 H26 ALATIS bmse000777 1 H24 H24 ALATIS bmse000777 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 P17 O14 bmse000777 1 2 covalent SING P17 O15 bmse000777 1 3 covalent SING P17 O16 bmse000777 1 4 covalent DOUB P17 O13 bmse000777 1 5 covalent SING O14 C10 bmse000777 1 6 covalent SING O15 C11 bmse000777 1 7 covalent SING O16 C12 bmse000777 1 8 covalent SING C7 C10 bmse000777 1 9 covalent SING C7 C4 bmse000777 1 10 covalent SING C7 H33 bmse000777 1 11 covalent SING C7 H34 bmse000777 1 12 covalent SING C8 C11 bmse000777 1 13 covalent SING C8 C5 bmse000777 1 14 covalent SING C8 H35 bmse000777 1 15 covalent SING C8 H36 bmse000777 1 16 covalent SING C9 C12 bmse000777 1 17 covalent SING C9 C6 bmse000777 1 18 covalent SING C9 H37 bmse000777 1 19 covalent SING C9 H38 bmse000777 1 20 covalent SING C10 H39 bmse000777 1 21 covalent SING C10 H40 bmse000777 1 22 covalent SING C11 H41 bmse000777 1 23 covalent SING C11 H42 bmse000777 1 24 covalent SING C12 H43 bmse000777 1 25 covalent SING C12 H44 bmse000777 1 26 covalent SING C4 C1 bmse000777 1 27 covalent SING C4 H27 bmse000777 1 28 covalent SING C4 H28 bmse000777 1 29 covalent SING C5 C2 bmse000777 1 30 covalent SING C5 H29 bmse000777 1 31 covalent SING C5 H30 bmse000777 1 32 covalent SING C6 C3 bmse000777 1 33 covalent SING C6 H31 bmse000777 1 34 covalent SING C6 H32 bmse000777 1 35 covalent SING C1 H20 bmse000777 1 36 covalent SING C1 H19 bmse000777 1 37 covalent SING C1 H18 bmse000777 1 38 covalent SING C2 H21 bmse000777 1 39 covalent SING C2 H23 bmse000777 1 40 covalent SING C2 H22 bmse000777 1 41 covalent SING C3 H25 bmse000777 1 42 covalent SING C3 H26 bmse000777 1 43 covalent SING C3 H24 bmse000777 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 111677902 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 yes PubChem 31357 cid 'Tributyl Phosphate' 'matching entry' bmse000777 1 yes MDL MFCD00009436 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 yes CAS 126-73-8 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 yes PubChem 24844935 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 yes MMCD cq_10277 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 no PubChem 10506168 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 no PubChem 56352893 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 no PubChem 48425703 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 no PubChem 93165797 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 no PubChem 5111071 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 no PubChem 17395439 sid 'Tributyl Phosphate' 'matching entry' bmse000777 1 no 'CAS Registry' 126-73-8 'registry number' 'Tributyl Phosphate' 'matching entry' bmse000777 1 no Sigma-Aldrich 00675_FLUKA ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 no ChEBI CHEBI:35019 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 no 'EPA DSSTox' 34066 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 no KEGG C14439 'compound ID' 'Tributyl Phosphate' 'matching entry' bmse000777 1 no ChemDB 3969627 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 no BIDD BIDD:ER0345 ? 'Tributyl Phosphate' 'matching entry' bmse000777 1 no 'NIST Chemistry WebBook' 2623568929 ? 'Tributyl Phosphate' 'matching entry' bmse000777 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 bmse000777 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000777 _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.Entry_ID _Sample_component.Sample_ID 1 'Tributyl Phosphate' 'natural abundance' 1 $Tributyl-Phosphate Solute 100 mM sigma/aldrich 'Tributyl Phosphate' bmse000777 1 2 benzene '100% deuterated' ? ? Solvent 100 % ? ? bmse000777 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000777 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 bmse000777 _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 n/a pH bmse000777 1 temperature 298 K bmse000777 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000777 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000777 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000777 1 Processing bmse000777 1 'Data analysis' bmse000777 1 'Peak picking' bmse000777 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000777 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000777 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000777 2 'Peak picking' bmse000777 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 bmse000777 _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 bmse000777 _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 bmse000777 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000777 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' bmse000777 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000777 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000777 1 9 1H_13C_HMQC.png image/png nmr/set01/spectra 'Spectral image' bmse000777 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 bmse000777 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000777 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000777 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 bmse000777 _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 bmse000777 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000777 1 3 '1D 13C' 1 $sample_1 bmse000777 1 4 '1D DEPT90' 1 $sample_1 bmse000777 1 5 '1D DEPT135' 1 $sample_1 bmse000777 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000777 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000777 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000777 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000777 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 bmse000777 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 C7 C 13 32.685 1 C6 bmse000777 1 2 1 1 1 C7 C 13 32.632 1 C6 bmse000777 1 3 1 1 1 C8 C 13 32.685 1 C7 bmse000777 1 4 1 1 1 C8 C 13 32.632 1 C7 bmse000777 1 5 1 1 1 C9 C 13 32.685 1 C8 bmse000777 1 6 1 1 1 C9 C 13 32.632 1 C8 bmse000777 1 7 1 1 1 C10 C 13 67.188 1 C9 bmse000777 1 8 1 1 1 C10 C 13 67.144 1 C9 bmse000777 1 9 1 1 1 C11 C 13 67.188 1 C10 bmse000777 1 10 1 1 1 C11 C 13 67.144 1 C10 bmse000777 1 11 1 1 1 C12 C 13 67.188 1 C11 bmse000777 1 12 1 1 1 C12 C 13 67.144 1 C11 bmse000777 1 13 1 1 1 C4 C 13 18.965 1 C12 bmse000777 1 14 1 1 1 C5 C 13 18.965 1 C13 bmse000777 1 15 1 1 1 C6 C 13 18.965 1 C14 bmse000777 1 16 1 1 1 C1 C 13 13.660 1 C15 bmse000777 1 17 1 1 1 C2 C 13 13.660 1 C16 bmse000777 1 18 1 1 1 C3 C 13 13.660 1 C17 bmse000777 1 19 1 1 1 H37 H 1 1.475 1 H18 bmse000777 1 20 1 1 1 H38 H 1 1.475 1 H19 bmse000777 1 21 1 1 1 H35 H 1 1.475 1 H20 bmse000777 1 22 1 1 1 H36 H 1 1.475 1 H21 bmse000777 1 23 1 1 1 H33 H 1 1.475 1 H22 bmse000777 1 24 1 1 1 H34 H 1 1.475 1 H23 bmse000777 1 25 1 1 1 H43 H 1 4.003 1 H24 bmse000777 1 26 1 1 1 H44 H 1 4.003 1 H25 bmse000777 1 27 1 1 1 H41 H 1 4.003 1 H26 bmse000777 1 28 1 1 1 H42 H 1 4.003 1 H27 bmse000777 1 29 1 1 1 H39 H 1 4.003 1 H28 bmse000777 1 30 1 1 1 H40 H 1 4.003 1 H29 bmse000777 1 31 1 1 1 H27 H 1 1.254 1 H30 bmse000777 1 32 1 1 1 H28 H 1 1.254 1 H31 bmse000777 1 33 1 1 1 H29 H 1 1.254 1 H32 bmse000777 1 34 1 1 1 H30 H 1 1.254 1 H33 bmse000777 1 35 1 1 1 H31 H 1 1.254 1 H34 bmse000777 1 36 1 1 1 H32 H 1 1.254 1 H35 bmse000777 1 37 1 1 1 H20 H 1 0.771 1 H36 bmse000777 1 38 1 1 1 H19 H 1 0.771 1 H37 bmse000777 1 39 1 1 1 H18 H 1 0.771 1 H38 bmse000777 1 40 1 1 1 H21 H 1 0.771 1 H39 bmse000777 1 41 1 1 1 H23 H 1 0.771 1 H40 bmse000777 1 42 1 1 1 H22 H 1 0.771 1 H41 bmse000777 1 43 1 1 1 H25 H 1 0.771 1 H42 bmse000777 1 44 1 1 1 H26 H 1 0.771 1 H43 bmse000777 1 45 1 1 1 H24 H 1 0.771 1 H44 bmse000777 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 bmse000777 _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 bmse000777 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 bmse000777 1 2 $software_2 bmse000777 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000777 1 2 bmse000777 1 3 bmse000777 1 4 bmse000777 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 2 0.5 integration bmse000777 1 2 2 0.5 integration bmse000777 1 3 2 0.5 integration bmse000777 1 4 3 0.5 integration bmse000777 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 4.003 q bmse000777 1 2 1 1.475 qn bmse000777 1 3 1 1.254 sxt bmse000777 1 4 1 0.771 t bmse000777 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 4.003 1 1 1 1 H43 bmse000777 1 1 1 4.003 1 1 1 1 H44 bmse000777 1 1 1 4.003 1 1 1 1 H41 bmse000777 1 1 1 4.003 1 1 1 1 H42 bmse000777 1 1 1 4.003 1 1 1 1 H39 bmse000777 1 1 1 4.003 1 1 1 1 H40 bmse000777 1 2 1 1.475 1 1 1 1 H37 bmse000777 1 2 1 1.475 1 1 1 1 H38 bmse000777 1 2 1 1.475 1 1 1 1 H35 bmse000777 1 2 1 1.475 1 1 1 1 H36 bmse000777 1 2 1 1.475 1 1 1 1 H33 bmse000777 1 2 1 1.475 1 1 1 1 H34 bmse000777 1 3 1 1.254 1 1 1 1 H27 bmse000777 1 3 1 1.254 1 1 1 1 H28 bmse000777 1 3 1 1.254 1 1 1 1 H29 bmse000777 1 3 1 1.254 1 1 1 1 H30 bmse000777 1 3 1 1.254 1 1 1 1 H31 bmse000777 1 3 1 1.254 1 1 1 1 H32 bmse000777 1 4 1 0.771 1 1 1 1 H20 bmse000777 1 4 1 0.771 1 1 1 1 H19 bmse000777 1 4 1 0.771 1 1 1 1 H18 bmse000777 1 4 1 0.771 1 1 1 1 H21 bmse000777 1 4 1 0.771 1 1 1 1 H23 bmse000777 1 4 1 0.771 1 1 1 1 H22 bmse000777 1 4 1 0.771 1 1 1 1 H25 bmse000777 1 4 1 0.771 1 1 1 1 H26 bmse000777 1 4 1 0.771 1 1 1 1 H24 bmse000777 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000777 1 2 bmse000777 1 3 bmse000777 1 4 bmse000777 1 5 bmse000777 1 6 bmse000777 1 7 bmse000777 1 8 bmse000777 1 9 bmse000777 1 10 bmse000777 1 11 bmse000777 1 12 bmse000777 1 13 bmse000777 1 14 bmse000777 1 15 bmse000777 1 16 bmse000777 1 17 bmse000777 1 18 bmse000777 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 111844240 Height bmse000777 1 2 290022720 Height bmse000777 1 3 293437536 Height bmse000777 1 4 107762536 Height bmse000777 1 5 47422168 Height bmse000777 1 6 159713216 Height bmse000777 1 7 224388464 Height bmse000777 1 8 177468320 Height bmse000777 1 9 62940232 Height bmse000777 1 10 29515890 Height bmse000777 1 11 115792960 Height bmse000777 1 12 204624624 Height bmse000777 1 13 201128112 Height bmse000777 1 14 109624024 Height bmse000777 1 15 27627350 Height bmse000777 1 16 330830080 Height bmse000777 1 17 597670208 Height bmse000777 1 18 294911872 Height bmse000777 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 4.023 bmse000777 1 2 1 4.010 bmse000777 1 3 1 3.996 bmse000777 1 4 1 3.982 bmse000777 1 5 1 1.501 bmse000777 1 6 1 1.488 bmse000777 1 7 1 1.474 bmse000777 1 8 1 1.459 bmse000777 1 9 1 1.446 bmse000777 1 10 1 1.289 bmse000777 1 11 1 1.275 bmse000777 1 12 1 1.260 bmse000777 1 13 1 1.245 bmse000777 1 14 1 1.230 bmse000777 1 15 1 1.215 bmse000777 1 16 1 0.784 bmse000777 1 17 1 0.769 bmse000777 1 18 1 0.754 bmse000777 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 bmse000777 _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 bmse000777 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 bmse000777 2 2 $software_2 bmse000777 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000777 2 2 bmse000777 2 3 bmse000777 2 4 bmse000777 2 5 bmse000777 2 6 bmse000777 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 67.188 bmse000777 2 2 1 67.144 bmse000777 2 3 1 32.685 bmse000777 2 4 1 32.632 bmse000777 2 5 1 18.965 bmse000777 2 6 1 13.660 bmse000777 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 67.188 1 1 1 1 C11 bmse000777 2 1 1 67.188 1 1 1 1 C9 bmse000777 2 1 1 67.188 1 1 1 1 C10 bmse000777 2 2 1 67.144 1 1 1 1 C11 bmse000777 2 2 1 67.144 1 1 1 1 C9 bmse000777 2 2 1 67.144 1 1 1 1 C10 bmse000777 2 3 1 32.685 1 1 1 1 C7 bmse000777 2 3 1 32.685 1 1 1 1 C8 bmse000777 2 3 1 32.685 1 1 1 1 C9 bmse000777 2 4 1 32.632 1 1 1 1 C7 bmse000777 2 4 1 32.632 1 1 1 1 C8 bmse000777 2 4 1 32.632 1 1 1 1 C9 bmse000777 2 5 1 18.965 1 1 1 1 C4 bmse000777 2 5 1 18.965 1 1 1 1 C5 bmse000777 2 5 1 18.965 1 1 1 1 C6 bmse000777 2 6 1 13.660 1 1 1 1 C1 bmse000777 2 6 1 13.660 1 1 1 1 C2 bmse000777 2 6 1 13.660 1 1 1 1 C3 bmse000777 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000777 2 2 bmse000777 2 3 bmse000777 2 4 bmse000777 2 5 bmse000777 2 6 bmse000777 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 416657408 Height bmse000777 2 2 540137344 Height bmse000777 2 3 598088576 Height bmse000777 2 4 449451936 Height bmse000777 2 5 1111712896 Height bmse000777 2 6 1089800576 Height bmse000777 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 67.207 bmse000777 2 2 1 67.162 bmse000777 2 3 1 32.704 bmse000777 2 4 1 32.642 bmse000777 2 5 1 18.979 bmse000777 2 6 1 13.675 bmse000777 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 bmse000777 _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 bmse000777 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 bmse000777 3 2 $software_2 bmse000777 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000777 3 2 bmse000777 3 3 bmse000777 3 4 bmse000777 3 5 bmse000777 3 6 bmse000777 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 67.189 negative bmse000777 3 2 1 67.144 negative bmse000777 3 3 1 32.685 negative bmse000777 3 4 1 32.633 negative bmse000777 3 5 1 18.965 negative bmse000777 3 6 1 13.660 positive bmse000777 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 67.189 1 1 1 1 C11 bmse000777 3 1 1 67.189 1 1 1 1 C9 bmse000777 3 1 1 67.189 1 1 1 1 C10 bmse000777 3 2 1 67.144 1 1 1 1 C11 bmse000777 3 2 1 67.144 1 1 1 1 C9 bmse000777 3 2 1 67.144 1 1 1 1 C10 bmse000777 3 3 1 32.685 1 1 1 1 C7 bmse000777 3 3 1 32.685 1 1 1 1 C8 bmse000777 3 3 1 32.685 1 1 1 1 C9 bmse000777 3 4 1 32.633 1 1 1 1 C7 bmse000777 3 4 1 32.633 1 1 1 1 C8 bmse000777 3 4 1 32.633 1 1 1 1 C9 bmse000777 3 5 1 18.965 1 1 1 1 C4 bmse000777 3 5 1 18.965 1 1 1 1 C5 bmse000777 3 5 1 18.965 1 1 1 1 C6 bmse000777 3 6 1 13.660 1 1 1 1 C1 bmse000777 3 6 1 13.660 1 1 1 1 C2 bmse000777 3 6 1 13.660 1 1 1 1 C3 bmse000777 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 bmse000777 _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 bmse000777 4 2 C 13 'Full C' 18854.049891114 bmse000777 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 bmse000777 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000777 4 2 bmse000777 4 3 bmse000777 4 4 bmse000777 4 5 bmse000777 4 6 bmse000777 4 7 bmse000777 4 8 bmse000777 4 9 bmse000777 4 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 4.004 1JCH bmse000777 4 1 2 67.187 1JCH bmse000777 4 2 1 1.473 1JCH bmse000777 4 2 2 32.663 1JCH bmse000777 4 3 1 1.251 1JCH bmse000777 4 3 2 19.059 1JCH bmse000777 4 4 1 0.765 1JCH bmse000777 4 4 2 13.528 1JCH bmse000777 4 5 1 4.022 LR bmse000777 4 5 2 32.614 LR bmse000777 4 6 1 1.251 LR bmse000777 4 6 2 32.428 LR bmse000777 4 7 1 1.480 LR bmse000777 4 7 2 18.994 LR bmse000777 4 8 1 0.778 LR bmse000777 4 8 2 19.087 LR bmse000777 4 9 1 1.261 LR bmse000777 4 9 2 13.541 LR bmse000777 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.004 1 1 1 1 H43 bmse000777 4 1 1 4.004 1 1 1 1 H44 bmse000777 4 1 1 4.004 1 1 1 1 H41 bmse000777 4 1 1 4.004 1 1 1 1 H42 bmse000777 4 1 1 4.004 1 1 1 1 H39 bmse000777 4 1 1 4.004 1 1 1 1 H40 bmse000777 4 1 2 67.187 1 1 1 1 C11 bmse000777 4 1 2 67.187 1 1 1 1 C9 bmse000777 4 1 2 67.187 1 1 1 1 C10 bmse000777 4 2 1 1.473 1 1 1 1 H37 bmse000777 4 2 1 1.473 1 1 1 1 H38 bmse000777 4 2 1 1.473 1 1 1 1 H35 bmse000777 4 2 1 1.473 1 1 1 1 H36 bmse000777 4 2 1 1.473 1 1 1 1 H33 bmse000777 4 2 1 1.473 1 1 1 1 H34 bmse000777 4 2 2 32.663 1 1 1 1 C7 bmse000777 4 2 2 32.663 1 1 1 1 C8 bmse000777 4 2 2 32.663 1 1 1 1 C9 bmse000777 4 3 1 1.251 1 1 1 1 H27 bmse000777 4 3 1 1.251 1 1 1 1 H28 bmse000777 4 3 1 1.251 1 1 1 1 H29 bmse000777 4 3 1 1.251 1 1 1 1 H30 bmse000777 4 3 1 1.251 1 1 1 1 H31 bmse000777 4 3 1 1.251 1 1 1 1 H32 bmse000777 4 3 2 19.059 1 1 1 1 C4 bmse000777 4 3 2 19.059 1 1 1 1 C5 bmse000777 4 3 2 19.059 1 1 1 1 C6 bmse000777 4 4 1 0.765 1 1 1 1 H20 bmse000777 4 4 1 0.765 1 1 1 1 H19 bmse000777 4 4 1 0.765 1 1 1 1 H18 bmse000777 4 4 1 0.765 1 1 1 1 H21 bmse000777 4 4 1 0.765 1 1 1 1 H23 bmse000777 4 4 1 0.765 1 1 1 1 H22 bmse000777 4 4 1 0.765 1 1 1 1 H25 bmse000777 4 4 1 0.765 1 1 1 1 H26 bmse000777 4 4 1 0.765 1 1 1 1 H24 bmse000777 4 4 2 13.528 1 1 1 1 C1 bmse000777 4 4 2 13.528 1 1 1 1 C2 bmse000777 4 4 2 13.528 1 1 1 1 C3 bmse000777 4 5 1 4.022 1 1 1 1 H43 bmse000777 4 5 1 4.022 1 1 1 1 H44 bmse000777 4 5 1 4.022 1 1 1 1 H41 bmse000777 4 5 1 4.022 1 1 1 1 H42 bmse000777 4 5 1 4.022 1 1 1 1 H39 bmse000777 4 5 1 4.022 1 1 1 1 H40 bmse000777 4 5 2 32.614 1 1 1 1 C7 bmse000777 4 5 2 32.614 1 1 1 1 C8 bmse000777 4 5 2 32.614 1 1 1 1 C9 bmse000777 4 6 1 1.251 1 1 1 1 H27 bmse000777 4 6 1 1.251 1 1 1 1 H28 bmse000777 4 6 1 1.251 1 1 1 1 H29 bmse000777 4 6 1 1.251 1 1 1 1 H30 bmse000777 4 6 1 1.251 1 1 1 1 H31 bmse000777 4 6 1 1.251 1 1 1 1 H32 bmse000777 4 6 2 32.428 1 1 1 1 C7 bmse000777 4 6 2 32.428 1 1 1 1 C8 bmse000777 4 6 2 32.428 1 1 1 1 C9 bmse000777 4 7 1 1.480 1 1 1 1 H37 bmse000777 4 7 1 1.480 1 1 1 1 H38 bmse000777 4 7 1 1.480 1 1 1 1 H35 bmse000777 4 7 1 1.480 1 1 1 1 H36 bmse000777 4 7 1 1.480 1 1 1 1 H33 bmse000777 4 7 1 1.480 1 1 1 1 H34 bmse000777 4 7 2 18.994 1 1 1 1 C4 bmse000777 4 7 2 18.994 1 1 1 1 C5 bmse000777 4 7 2 18.994 1 1 1 1 C6 bmse000777 4 8 1 0.778 1 1 1 1 H20 bmse000777 4 8 1 0.778 1 1 1 1 H19 bmse000777 4 8 1 0.778 1 1 1 1 H18 bmse000777 4 8 1 0.778 1 1 1 1 H21 bmse000777 4 8 1 0.778 1 1 1 1 H23 bmse000777 4 8 1 0.778 1 1 1 1 H22 bmse000777 4 8 1 0.778 1 1 1 1 H25 bmse000777 4 8 1 0.778 1 1 1 1 H26 bmse000777 4 8 1 0.778 1 1 1 1 H24 bmse000777 4 8 2 19.087 1 1 1 1 C4 bmse000777 4 8 2 19.087 1 1 1 1 C5 bmse000777 4 8 2 19.087 1 1 1 1 C6 bmse000777 4 9 1 1.261 1 1 1 1 H27 bmse000777 4 9 1 1.261 1 1 1 1 H28 bmse000777 4 9 1 1.261 1 1 1 1 H29 bmse000777 4 9 1 1.261 1 1 1 1 H30 bmse000777 4 9 1 1.261 1 1 1 1 H31 bmse000777 4 9 1 1.261 1 1 1 1 H32 bmse000777 4 9 2 13.541 1 1 1 1 C1 bmse000777 4 9 2 13.541 1 1 1 1 C2 bmse000777 4 9 2 13.541 1 1 1 1 C3 bmse000777 4 stop_ save_