data_bmse000923 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000923 _Entry.Title L_thyroxine _Entry.Version_type update _Entry.Submission_date 2012-02-17 _Entry.Accession_date 2012-02-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000923 _Entry.BMRB_internal_directory_name L_thyroxine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000923 2 Mark Anderson E. bmse000923 3 John Markley L. bmse000923 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000923 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000923 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000923 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 bmse000923 '1H chemical shifts' 9 bmse000923 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 . . 2012-02-17 2012-02-17 original BMRB 'Original spectra from MMC' bmse000923 2 . . 2012-03-26 2012-02-17 update BMRB 'removed existing spectral peaks' bmse000923 3 . . 2012-03-26 2012-02-17 update BMRB 'Updating or adding transitions and assignments - again' bmse000923 4 . . 2012-07-24 2012-02-17 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000923 5 . . 2012-09-13 2012-02-17 update BMRB 'Added PubChem SID 144080924 to database loop' bmse000923 6 . . 2012-09-18 2012-02-17 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000923 7 . . 2012-10-17 2012-02-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000923 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000923 9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000923 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000923 _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. bmse000923 1 2 T. Barrett T. ? bmse000923 1 3 D. Benson D. A. bmse000923 1 4 S. Bryant S. H. bmse000923 1 5 K. Canese K. ? bmse000923 1 6 V. Chetvenin V. ? bmse000923 1 7 D. Church D. M. bmse000923 1 8 M. DiCuccio M. ? bmse000923 1 9 R. Edgar R. ? bmse000923 1 10 S. Federhen S. ? bmse000923 1 11 L. Geer L. Y. bmse000923 1 12 W. Helmberg W. ? bmse000923 1 13 Y. Kapustin Y. ? bmse000923 1 14 D. Kenton D. L. bmse000923 1 15 O. Khovayko O. ? bmse000923 1 16 D. Lipman D. J. bmse000923 1 17 T. Madden T. L. bmse000923 1 18 D. Maglott D. R. bmse000923 1 19 J. Ostell J. ? bmse000923 1 20 K. Pruitt K. D. bmse000923 1 21 G. Schuler G. D. bmse000923 1 22 L. Schriml L. M. bmse000923 1 23 E. Sequeira E. ? bmse000923 1 24 S. Sherry S. T. bmse000923 1 25 K. Sirotkin K. ? bmse000923 1 26 A. Souvorov A. ? bmse000923 1 27 G. Starchenko G. ? bmse000923 1 28 T. Suzek T. O. bmse000923 1 29 R. Tatusov R. ? bmse000923 1 30 T. Tatusova T. A. bmse000923 1 31 L. Bagner L. ? bmse000923 1 32 E. Yaschenko E. ? bmse000923 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000923 _Assembly.ID 1 _Assembly.Name L-Thyroxine _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 L-Thyroxine 1 $L-Thyroxine yes native no no bmse000923 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-Thyroxine _Entity.Sf_category entity _Entity.Sf_framecode L-Thyroxine _Entity.Entry_ID bmse000923 _Entity.ID 1 _Entity.Name L-Thyroxine _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 bmse000923 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 bmse000923 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L-Thyroxine 'not applicable' bmse000923 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 bmse000923 _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 $L-Thyroxine 'chemical synthesis' bmse000923 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 bmse000923 _Chem_comp.ID 1 _Chem_comp.Name L-Thyroxine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000923 _Chem_comp.InChI_code InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H11 N O4 I4' _Chem_comp.Formula_weight 776.87002 _Chem_comp.Formula_mono_iso_wt_nat 776.6866798467 _Chem_comp.Formula_mono_iso_wt_13C 791.7370024137 _Chem_comp.Formula_mono_iso_wt_15N 777.6837147399 _Chem_comp.Formula_mono_iso_wt_13C_15N 792.7340373069 _Chem_comp.Image_file_name bmse000923.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000923.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 L-Thyroxine synonym bmse000923 1 Levoxyl synonym bmse000923 1 Thyratabs synonym bmse000923 1 Tetramet synonym bmse000923 1 thyroxine synonym bmse000923 1 Thyrax synonym bmse000923 1 Thyroxinal synonym bmse000923 1 levothyroxine synonym bmse000923 1 T4 synonym bmse000923 1 THX synonym bmse000923 1 Synthroid synonym bmse000923 1 Levothroid synonym bmse000923 1 Laevothyroxinum synonym bmse000923 1 Levothyroxine synonym bmse000923 1 3,5,3',5'-Tetraiodo-L-Thyronine synonym bmse000923 1 Levothyroxinum synonym bmse000923 1 'Levothyroxine sodium' synonym bmse000923 1 L-Thyroxin synonym bmse000923 1 levothyroxin synonym bmse000923 1 'Forthyron (TN)' synonym bmse000923 1 (-)-Thyroxine synonym bmse000923 1 L-T4 synonym bmse000923 1 3,5,3',5'-Tetraiodothyronine synonym bmse000923 1 Henning synonym bmse000923 1 Thyroxin synonym bmse000923 1 3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine synonym bmse000923 1 Thyroxine synonym bmse000923 1 L-3,5,3',5'-Tetraiodothyronine synonym bmse000923 1 Tetraiodothyronine synonym bmse000923 1 O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine synonym bmse000923 1 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine synonym bmse000923 1 d-Thyroxine synonym bmse000923 1 L-thyroxine synonym bmse000923 1 3,5,3'5'-Tetraiodo-L-thyronine synonym bmse000923 1 3,3',5,5''-Tetraiodo-L-thyronine synonym bmse000923 1 O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine synonym bmse000923 1 'Thyroxine I 125' synonym bmse000923 1 DL-Thyroxin synonym bmse000923 1 'Thyroxine iodine' synonym bmse000923 1 3,3',5,5'-Tetraiodo-L-thyronine synonym bmse000923 1 Levothyroxin synonym bmse000923 1 Thyreoideum synonym bmse000923 1 3,5,3',5'-tetraiodo-L-thyronine synonym bmse000923 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/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 ; INCHI na na bmse000923 1 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHI ALATIS 3.003 bmse000923 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 '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid' PUBCHEM_IUPAC_NAME bmse000923 1 '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000923 1 '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000923 1 '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000923 1 '(2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000923 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N bmse000923 1 isomeric C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N bmse000923 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 I19 I 2.5369 0.8100 1 bmse000923 1 I18 I 6.0010 0.8100 2 bmse000923 1 I17 I 6.0010 4.8100 3 bmse000923 1 I16 I 7.7331 1.8100 4 bmse000923 1 O24 O 4.2690 1.8100 5 bmse000923 1 O22 O 2.5369 -4.1900 6 bmse000923 1 O23 O 4.2690 -4.1900 7 bmse000923 1 O21 O 7.7331 3.8100 8 bmse000923 1 N20 N 2.5369 -2.1900 9 bmse000923 1 C3 C 4.2690 -2.1900 10 bmse000923 1 C12 C 3.4030 -2.6900 11 bmse000923 1 C6 C 4.2690 -1.1900 12 bmse000923 1 C1 C 5.1350 -0.6900 13 bmse000923 1 C2 C 3.4030 -0.6900 14 bmse000923 1 C14 C 4.2690 0.8100 15 bmse000923 1 C11 C 3.4030 0.3100 16 bmse000923 1 C10 C 5.1350 0.3100 17 bmse000923 1 C15 C 3.4030 -3.6900 18 bmse000923 1 C7 C 5.1350 2.3100 19 bmse000923 1 C4 C 6.0010 1.8100 20 bmse000923 1 C5 C 5.1350 3.3100 21 bmse000923 1 C9 C 6.0010 3.8100 22 bmse000923 1 C8 C 6.8671 2.3100 23 bmse000923 1 C13 C 6.8671 3.3100 24 bmse000923 1 H27 H 4.4810 -2.7726 25 bmse000923 1 H28 H 4.8796 -2.0823 26 bmse000923 1 H31 H 3.4030 -2.0700 27 bmse000923 1 H25 H 5.6720 -1.0000 28 bmse000923 1 H26 H 2.8660 -1.0000 29 bmse000923 1 H32 H 2.0000 -2.5000 30 bmse000923 1 H33 H 2.5369 -1.5700 31 bmse000923 1 H29 H 6.0010 1.1900 32 bmse000923 1 H30 H 4.5981 3.6200 33 bmse000923 1 H35 H 2.5369 -4.8100 34 bmse000923 1 H34 H 7.7331 4.4300 35 bmse000923 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID I19 I1 BMRB bmse000923 1 I18 I2 BMRB bmse000923 1 I17 I3 BMRB bmse000923 1 I16 I4 BMRB bmse000923 1 O24 O5 BMRB bmse000923 1 O22 O6 BMRB bmse000923 1 O23 O7 BMRB bmse000923 1 O21 O8 BMRB bmse000923 1 N20 N9 BMRB bmse000923 1 C3 C10 BMRB bmse000923 1 C12 C11 BMRB bmse000923 1 C6 C12 BMRB bmse000923 1 C1 C13 BMRB bmse000923 1 C2 C14 BMRB bmse000923 1 C14 C15 BMRB bmse000923 1 C11 C16 BMRB bmse000923 1 C10 C17 BMRB bmse000923 1 C15 C18 BMRB bmse000923 1 C7 C19 BMRB bmse000923 1 C4 C20 BMRB bmse000923 1 C5 C21 BMRB bmse000923 1 C9 C22 BMRB bmse000923 1 C8 C23 BMRB bmse000923 1 C13 C24 BMRB bmse000923 1 H27 H25 BMRB bmse000923 1 H28 H26 BMRB bmse000923 1 H31 H27 BMRB bmse000923 1 H25 H28 BMRB bmse000923 1 H26 H29 BMRB bmse000923 1 H32 H30 BMRB bmse000923 1 H33 H31 BMRB bmse000923 1 H29 H32 BMRB bmse000923 1 H30 H33 BMRB bmse000923 1 H35 H34 BMRB bmse000923 1 H34 H35 BMRB bmse000923 1 I19 I19 ALATIS bmse000923 1 I18 I18 ALATIS bmse000923 1 I17 I17 ALATIS bmse000923 1 I16 I16 ALATIS bmse000923 1 O24 O24 ALATIS bmse000923 1 O22 O22 ALATIS bmse000923 1 O23 O23 ALATIS bmse000923 1 O21 O21 ALATIS bmse000923 1 N20 N20 ALATIS bmse000923 1 C3 C3 ALATIS bmse000923 1 C12 C12 ALATIS bmse000923 1 C6 C6 ALATIS bmse000923 1 C1 C1 ALATIS bmse000923 1 C2 C2 ALATIS bmse000923 1 C14 C14 ALATIS bmse000923 1 C11 C11 ALATIS bmse000923 1 C10 C10 ALATIS bmse000923 1 C15 C15 ALATIS bmse000923 1 C7 C7 ALATIS bmse000923 1 C4 C4 ALATIS bmse000923 1 C5 C5 ALATIS bmse000923 1 C9 C9 ALATIS bmse000923 1 C8 C8 ALATIS bmse000923 1 C13 C13 ALATIS bmse000923 1 H27 H27 ALATIS bmse000923 1 H28 H28 ALATIS bmse000923 1 H31 H31 ALATIS bmse000923 1 H25 H25 ALATIS bmse000923 1 H26 H26 ALATIS bmse000923 1 H32 H32 ALATIS bmse000923 1 H33 H33 ALATIS bmse000923 1 H29 H29 ALATIS bmse000923 1 H30 H30 ALATIS bmse000923 1 H35 H35 ALATIS bmse000923 1 H34 H34 ALATIS bmse000923 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 I19 C11 bmse000923 1 2 covalent SING I18 C10 bmse000923 1 3 covalent SING I17 C9 bmse000923 1 4 covalent SING I16 C8 bmse000923 1 5 covalent SING O24 C14 bmse000923 1 6 covalent SING O24 C7 bmse000923 1 7 covalent SING O22 C15 bmse000923 1 8 covalent SING O22 H35 bmse000923 1 9 covalent DOUB O23 C15 bmse000923 1 10 covalent SING O21 C13 bmse000923 1 11 covalent SING O21 H34 bmse000923 1 12 covalent SING C12 N20 bmse000923 1 13 covalent SING N20 H32 bmse000923 1 14 covalent SING N20 H33 bmse000923 1 15 covalent SING C3 C12 bmse000923 1 16 covalent SING C3 C6 bmse000923 1 17 covalent SING C3 H27 bmse000923 1 18 covalent SING C3 H28 bmse000923 1 19 covalent SING C12 C15 bmse000923 1 20 covalent SING C12 H31 bmse000923 1 21 covalent DOUB C6 C1 bmse000923 1 22 covalent SING C6 C2 bmse000923 1 23 covalent SING C1 C10 bmse000923 1 24 covalent SING C1 H25 bmse000923 1 25 covalent DOUB C2 C11 bmse000923 1 26 covalent SING C2 H26 bmse000923 1 27 covalent SING C14 C11 bmse000923 1 28 covalent DOUB C14 C10 bmse000923 1 29 covalent DOUB C7 C4 bmse000923 1 30 covalent SING C7 C5 bmse000923 1 31 covalent SING C4 C8 bmse000923 1 32 covalent SING C4 H29 bmse000923 1 33 covalent DOUB C5 C9 bmse000923 1 34 covalent SING C5 H30 bmse000923 1 35 covalent SING C9 C13 bmse000923 1 36 covalent DOUB C8 C13 bmse000923 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 144080924 sid L-Thyroxine 'matching entry' bmse000923 1 yes PubChem 5819 cid L-Thyroxine 'matching entry' bmse000923 1 yes CAS 51-48-9 ? L-Thyroxine 'matching entry' bmse000923 1 yes PubChem 24900033 sid L-Thyroxine 'matching entry' bmse000923 1 yes MMCD cq_01174 ? L-Thyroxine 'matching entry' bmse000923 1 yes 'EC Number' 200-101-1 ? L-Thyroxine 'matching entry' bmse000923 1 yes 'MDL number' MFCD00002595 ? L-Thyroxine 'matching entry' bmse000923 1 no PubChem 124636589 sid L-Thyroxine 'matching entry' bmse000923 1 no PubChem 103605014 sid L-Thyroxine 'matching entry' bmse000923 1 no PubChem 56313120 sid L-Thyroxine 'matching entry' bmse000923 1 no PubChem 126523112 sid L-Thyroxine 'matching entry' bmse000923 1 no PubChem 96024815 sid L-Thyroxine 'matching entry' bmse000923 1 no PubChem 4950 sid L-Thyroxine 'matching entry' bmse000923 1 no PubChem 2899 sid L-Thyroxine 'matching entry' bmse000923 1 no 'CAS Registry' 51-48-9 'registry number' L-Thyroxine 'matching entry' bmse000923 1 no Sigma-Aldrich T2376_SIGMA ? L-Thyroxine 'matching entry' bmse000923 1 no 811 HMDB00248 ? L-Thyroxine 'matching entry' bmse000923 1 no ChEBI CHEBI:18332 ? L-Thyroxine 'matching entry' bmse000923 1 no 'EPA DSSTox' 48042 ? L-Thyroxine 'matching entry' bmse000923 1 no BioCyc L-THYROXINE ? L-Thyroxine 'matching entry' bmse000923 1 no 'Center for Chemical Genomics, University of Michigan' CCG-38738 ? L-Thyroxine 'matching entry' bmse000923 1 no ChEMBL CHEMBL1624 ? L-Thyroxine 'matching entry' bmse000923 1 no KEGG D08125 'compound ID' L-Thyroxine 'matching entry' bmse000923 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 bmse000923 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000923 _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 L-Thyroxine 'natural abundance' 1 $L-Thyroxine Solute 40 mM sigma/aldrich L-Thyroxine bmse000923 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse000923 1 3 TMS ? ? ? Reference 200 uM ? ? bmse000923 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 bmse000923 _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 bmse000923 1 temperature 298 K bmse000923 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000923 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000923 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000923 1 Processing bmse000923 1 'Data analysis' bmse000923 1 'Peak picking' bmse000923 1 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 bmse000923 _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 bmse000923 _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 bmse000923 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 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' bmse000923 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000923 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000923 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000923 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000923 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000923 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000923 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000923 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000923 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000923 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000923 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000923 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000923 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000923 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000923 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000923 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000923 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000923 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000923 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000923 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 bmse000923 _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 bmse000923 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000923 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 bmse000923 _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 bmse000923 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000923 1 3 '1D 13C' 1 $sample_1 bmse000923 1 4 '1D DEPT90' 1 $sample_1 bmse000923 1 5 '1D DEPT135' 1 $sample_1 bmse000923 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000923 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000923 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000923 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000923 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 bmse000923 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 C3 C 13 35.524 1 C10 bmse000923 1 2 1 1 1 C12 C 13 55.446 1 C11 bmse000923 1 3 1 1 1 C6 C 13 139.775 1 C12 bmse000923 1 4 1 1 1 C1 C 13 141.383 1 C13 bmse000923 1 5 1 1 1 C2 C 13 141.383 1 C14 bmse000923 1 6 1 1 1 C14 C 13 151.848 4 C15 bmse000923 1 7 1 1 1 C14 C 13 151.584 4 C15 bmse000923 1 8 1 1 1 C11 C 13 92.380 1 C16 bmse000923 1 9 1 1 1 C10 C 13 92.380 1 C17 bmse000923 1 10 1 1 1 C15 C 13 169.299 1 C18 bmse000923 1 11 1 1 1 C7 C 13 150.546 1 C19 bmse000923 1 12 1 1 1 C4 C 13 125.458 1 C20 bmse000923 1 13 1 1 1 C5 C 13 125.458 1 C21 bmse000923 1 14 1 1 1 C9 C 13 88.450 1 C22 bmse000923 1 15 1 1 1 C8 C 13 88.450 1 C23 bmse000923 1 16 1 1 1 C13 C 13 151.848 4 C24 bmse000923 1 17 1 1 1 C13 C 13 151.584 4 C24 bmse000923 1 18 1 1 1 H27 H 1 2.834 1 H25 bmse000923 1 19 1 1 1 H27 H 1 3.144 1 H25 bmse000923 1 20 1 1 1 H28 H 1 2.834 1 H26 bmse000923 1 21 1 1 1 H28 H 1 3.144 1 H26 bmse000923 1 22 1 1 1 H31 H 1 3.509 1 H27 bmse000923 1 23 1 1 1 H25 H 1 7.835 1 H28 bmse000923 1 24 1 1 1 H26 H 1 7.835 1 H29 bmse000923 1 25 1 1 1 H29 H 1 7.131 1 H32 bmse000923 1 26 1 1 1 H30 H 1 7.131 1 H33 bmse000923 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 bmse000923 1 1 16 bmse000923 1 2 7 bmse000923 1 2 17 bmse000923 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 bmse000923 _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' 8012.82051282051 bmse000923 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 bmse000923 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000923 1 2 bmse000923 1 3 bmse000923 1 4 bmse000923 1 5 bmse000923 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 bmse000923 1 2 1 0.5 integration bmse000923 1 3 1 0.5 integration bmse000923 1 4 1 0.5 integration bmse000923 1 5 1 0.5 integration bmse000923 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 7.84 m bmse000923 1 2 1 7.13 dd bmse000923 1 3 1 3.51 m bmse000923 1 4 1 3.14 s bmse000923 1 5 1 2.83 s bmse000923 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 7.84 1 1 1 1 H25 bmse000923 1 1 1 7.84 1 1 1 1 H26 bmse000923 1 2 1 7.13 1 1 1 1 H29 bmse000923 1 2 1 7.13 1 1 1 1 H30 bmse000923 1 3 1 3.51 1 1 1 1 H31 bmse000923 1 4 1 3.14 1 1 1 1 H27 bmse000923 1 4 1 3.14 1 1 1 1 H28 bmse000923 1 5 1 2.83 1 1 1 1 H27 bmse000923 1 5 1 2.83 1 1 1 1 H28 bmse000923 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000923 1 2 bmse000923 1 3 bmse000923 1 4 bmse000923 1 5 bmse000923 1 6 bmse000923 1 7 bmse000923 1 8 bmse000923 1 9 bmse000923 1 10 bmse000923 1 11 bmse000923 1 12 bmse000923 1 13 bmse000923 1 14 bmse000923 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 15.00 Height bmse000923 1 2 5.11 Height bmse000923 1 3 1.21 Height bmse000923 1 4 1.36 Height bmse000923 1 5 1.44 Height bmse000923 1 6 1.40 Height bmse000923 1 7 0.96 Height bmse000923 1 8 1.03 Height bmse000923 1 9 1.22 Height bmse000923 1 10 1.08 Height bmse000923 1 11 1.09 Height bmse000923 1 12 1.14 Height bmse000923 1 13 1.07 Height bmse000923 1 14 0.93 Height bmse000923 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.8351 bmse000923 1 2 1 7.1313 bmse000923 1 3 1 3.5217 bmse000923 1 4 1 3.5126 bmse000923 1 5 1 3.5047 bmse000923 1 6 1 3.4954 bmse000923 1 7 1 3.1615 bmse000923 1 8 1 3.1527 bmse000923 1 9 1 3.1328 bmse000923 1 10 1 3.1241 bmse000923 1 11 1 2.8565 bmse000923 1 12 1 2.8391 bmse000923 1 13 1 2.8277 bmse000923 1 14 1 2.8105 bmse000923 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 bmse000923 _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 bmse000923 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 bmse000923 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000923 2 2 bmse000923 2 3 bmse000923 2 4 bmse000923 2 5 bmse000923 2 6 bmse000923 2 7 bmse000923 2 8 bmse000923 2 9 bmse000923 2 10 bmse000923 2 11 bmse000923 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 1 169.299 bmse000923 2 2 1 151.848 bmse000923 2 3 1 151.584 bmse000923 2 4 1 150.546 bmse000923 2 5 1 141.383 bmse000923 2 6 1 139.775 bmse000923 2 7 1 125.458 bmse000923 2 8 1 92.380 bmse000923 2 9 1 88.450 bmse000923 2 10 1 55.446 bmse000923 2 11 1 35.524 bmse000923 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 1 169.299 1 1 1 1 C15 bmse000923 2 2 1 151.848 1 1 1 1 C14 bmse000923 2 2 1 151.848 1 1 1 1 C13 bmse000923 2 3 1 151.584 1 1 1 1 C14 bmse000923 2 3 1 151.584 1 1 1 1 C13 bmse000923 2 4 1 150.546 1 1 1 1 C7 bmse000923 2 5 1 141.383 1 1 1 1 C1 bmse000923 2 5 1 141.383 1 1 1 1 C2 bmse000923 2 6 1 139.775 1 1 1 1 C6 bmse000923 2 7 1 125.458 1 1 1 1 C4 bmse000923 2 7 1 125.458 1 1 1 1 C5 bmse000923 2 8 1 92.380 1 1 1 1 C11 bmse000923 2 8 1 92.380 1 1 1 1 C10 bmse000923 2 9 1 88.450 1 1 1 1 C9 bmse000923 2 9 1 88.450 1 1 1 1 C8 bmse000923 2 10 1 55.446 1 1 1 1 C12 bmse000923 2 11 1 35.524 1 1 1 1 C3 bmse000923 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000923 2 2 bmse000923 2 3 bmse000923 2 4 bmse000923 2 5 bmse000923 2 6 bmse000923 2 7 bmse000923 2 8 bmse000923 2 9 bmse000923 2 10 bmse000923 2 11 bmse000923 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 0.33 Height bmse000923 2 2 0.30 Height bmse000923 2 3 0.21 Height bmse000923 2 4 0.25 Height bmse000923 2 5 0.53 Height bmse000923 2 6 0.29 Height bmse000923 2 7 0.34 Height bmse000923 2 8 0.59 Height bmse000923 2 9 0.58 Height bmse000923 2 10 0.35 Height bmse000923 2 11 0.25 Height bmse000923 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 1 169.2985 bmse000923 2 2 1 151.8476 bmse000923 2 3 1 151.5839 bmse000923 2 4 1 150.5457 bmse000923 2 5 1 141.3829 bmse000923 2 6 1 139.7748 bmse000923 2 7 1 125.4575 bmse000923 2 8 1 92.3804 bmse000923 2 9 1 88.4497 bmse000923 2 10 1 55.4457 bmse000923 2 11 1 35.5241 bmse000923 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000923 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _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 bmse000923 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 bmse000923 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000923 3 2 bmse000923 3 3 bmse000923 3 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 1 141.384 bmse000923 3 2 1 125.458 bmse000923 3 3 1 55.446 bmse000923 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 1 141.384 1 1 1 1 C1 bmse000923 3 1 1 141.384 1 1 1 1 C2 bmse000923 3 2 1 125.458 1 1 1 1 C4 bmse000923 3 2 1 125.458 1 1 1 1 C5 bmse000923 3 3 1 55.446 1 1 1 1 C12 bmse000923 3 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 bmse000923 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 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 bmse000923 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 bmse000923 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000923 4 2 bmse000923 4 3 bmse000923 4 4 bmse000923 4 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 1 140.779 positive bmse000923 4 2 1 124.853 positive bmse000923 4 3 1 54.841 positive bmse000923 4 4 1 34.918 negative bmse000923 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 1 140.779 1 1 1 1 C1 bmse000923 4 1 1 140.779 1 1 1 1 C2 bmse000923 4 2 1 124.853 1 1 1 1 C4 bmse000923 4 2 1 124.853 1 1 1 1 C5 bmse000923 4 3 1 54.841 1 1 1 1 C12 bmse000923 4 4 1 34.918 1 1 1 1 C3 bmse000923 4 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 bmse000923 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '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' 5357.14285714286 bmse000923 5 2 C 13 'Full C' 18952.4292241049 bmse000923 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000923 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000923 5 2 bmse000923 5 3 bmse000923 5 4 bmse000923 5 5 bmse000923 5 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 7.835 1JCH bmse000923 5 1 2 140.879 1JCH bmse000923 5 2 1 7.131 1JCH bmse000923 5 2 2 124.881 1JCH bmse000923 5 3 1 3.509 1JCH bmse000923 5 3 2 54.863 1JCH bmse000923 5 4 1 3.143 1JCH bmse000923 5 4 2 34.835 1JCH bmse000923 5 5 1 2.834 1JCH bmse000923 5 5 2 34.841 1JCH bmse000923 5 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 7.835 1 1 1 1 H25 bmse000923 5 1 1 7.835 1 1 1 1 H26 bmse000923 5 1 2 140.879 1 1 1 1 C1 bmse000923 5 1 2 140.879 1 1 1 1 C2 bmse000923 5 2 1 7.131 1 1 1 1 H29 bmse000923 5 2 1 7.131 1 1 1 1 H30 bmse000923 5 2 2 124.881 1 1 1 1 C4 bmse000923 5 2 2 124.881 1 1 1 1 C5 bmse000923 5 3 1 3.509 1 1 1 1 H31 bmse000923 5 3 2 54.863 1 1 1 1 C12 bmse000923 5 4 1 3.143 1 1 1 1 H27 bmse000923 5 4 1 3.143 1 1 1 1 H28 bmse000923 5 4 2 34.835 1 1 1 1 C3 bmse000923 5 5 1 2.834 1 1 1 1 H27 bmse000923 5 5 1 2.834 1 1 1 1 H28 bmse000923 5 5 2 34.841 1 1 1 1 C3 bmse000923 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000923 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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' 6666.66666666667 bmse000923 6 2 C 13 'Full C' 27916.7751765283 bmse000923 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000923 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000923 6 2 bmse000923 6 3 bmse000923 6 4 bmse000923 6 5 bmse000923 6 6 bmse000923 6 7 bmse000923 6 8 bmse000923 6 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 2.836 LR bmse000923 6 1 2 140.574 LR bmse000923 6 2 1 3.134 LR bmse000923 6 2 2 140.498 LR bmse000923 6 3 1 3.508 LR bmse000923 6 3 2 139.197 LR bmse000923 6 4 1 2.836 LR bmse000923 6 4 2 139.102 LR bmse000923 6 5 1 7.834 LR bmse000923 6 5 2 151.251 LR bmse000923 6 6 1 7.127 LR bmse000923 6 6 2 150.346 LR bmse000923 6 7 1 7.834 LR bmse000923 6 7 2 91.724 LR bmse000923 6 8 1 7.131 LR bmse000923 6 8 2 87.914 LR bmse000923 6 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 2.836 1 1 1 1 H27 bmse000923 6 1 1 2.836 1 1 1 1 H28 bmse000923 6 1 2 140.574 1 1 1 1 C1 bmse000923 6 1 2 140.574 1 1 1 1 C2 bmse000923 6 2 1 3.134 1 1 1 1 H27 bmse000923 6 2 1 3.134 1 1 1 1 H28 bmse000923 6 2 2 140.498 1 1 1 1 C1 bmse000923 6 2 2 140.498 1 1 1 1 C2 bmse000923 6 3 1 3.508 1 1 1 1 H31 bmse000923 6 3 2 139.197 1 1 1 1 C6 bmse000923 6 4 1 2.836 1 1 1 1 H27 bmse000923 6 4 1 2.836 1 1 1 1 H28 bmse000923 6 4 2 139.102 1 1 1 1 C6 bmse000923 6 5 1 7.834 1 1 1 1 H25 bmse000923 6 5 1 7.834 1 1 1 1 H26 bmse000923 6 5 2 151.251 1 1 1 1 C14 bmse000923 6 6 1 7.127 1 1 1 1 H29 bmse000923 6 6 1 7.127 1 1 1 1 H30 bmse000923 6 6 2 150.346 1 1 1 1 C7 bmse000923 6 7 1 7.834 1 1 1 1 H25 bmse000923 6 7 1 7.834 1 1 1 1 H26 bmse000923 6 7 2 91.724 1 1 1 1 C11 bmse000923 6 7 2 91.724 1 1 1 1 C10 bmse000923 6 8 1 7.131 1 1 1 1 H29 bmse000923 6 8 1 7.131 1 1 1 1 H30 bmse000923 6 8 2 87.914 1 1 1 1 C9 bmse000923 6 8 2 87.914 1 1 1 1 C8 bmse000923 6 stop_ save_