data_bmse000699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000699 _Entry.Title thiamine_monophosphate _Entry.Version_type update _Entry.Submission_date 2010-01-27 _Entry.Accession_date 2010-01-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000699 _Entry.BMRB_internal_directory_name thiamine_monophosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000699 2 Mark Anderson E. bmse000699 3 John Markley L. bmse000699 4 Ravi Rapolu ? bmse000699 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 bmse000699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000699 '1H chemical shifts' 14 bmse000699 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 . . 2010-01-27 2010-01-27 original BMRB 'Original spectra from MMC' bmse000699 2 . . 2010-08-06 2010-01-27 update Author '1H_13C_HSQC data updated' bmse000699 3 . . 2010-08-20 2010-01-27 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000699 4 . . 2010-11-12 2010-01-27 update BMRB 'Reset sweep widths to those found in parameter files' bmse000699 5 . . 2010-11-12 2010-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000699 6 . . 2010-11-30 2010-01-27 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000699 7 . . 2011-01-20 2010-01-27 update BMRB 'Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc.' bmse000699 8 . . 2011-01-26 2010-01-27 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000699 9 . . 2011-03-04 2010-01-27 update BMRB 'Fixed peak list ID issue' bmse000699 10 . . 2011-04-04 2010-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000699 11 . . 2011-04-11 2010-01-27 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000699 12 . . 2011-09-09 2010-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000699 13 . . 2011-12-14 2010-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000699 14 . . 2012-09-13 2010-01-27 update BMRB 'Added PubChem SID 111677836 to database loop' bmse000699 15 . . 2012-10-17 2010-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000699 16 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000699 17 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000699 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000699 _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. bmse000699 1 2 T. Barrett T. ? bmse000699 1 3 D. Benson D. A. bmse000699 1 4 S. Bryant S. H. bmse000699 1 5 K. Canese K. ? bmse000699 1 6 V. Chetvenin V. ? bmse000699 1 7 D. Church D. M. bmse000699 1 8 M. DiCuccio M. ? bmse000699 1 9 R. Edgar R. ? bmse000699 1 10 S. Federhen S. ? bmse000699 1 11 L. Geer L. Y. bmse000699 1 12 W. Helmberg W. ? bmse000699 1 13 Y. Kapustin Y. ? bmse000699 1 14 D. Kenton D. L. bmse000699 1 15 O. Khovayko O. ? bmse000699 1 16 D. Lipman D. J. bmse000699 1 17 T. Madden T. L. bmse000699 1 18 D. Maglott D. R. bmse000699 1 19 J. Ostell J. ? bmse000699 1 20 K. Pruitt K. D. bmse000699 1 21 G. Schuler G. D. bmse000699 1 22 L. Schriml L. M. bmse000699 1 23 E. Sequeira E. ? bmse000699 1 24 S. Sherry S. T. bmse000699 1 25 K. Sirotkin K. ? bmse000699 1 26 A. Souvorov A. ? bmse000699 1 27 G. Starchenko G. ? bmse000699 1 28 T. Suzek T. O. bmse000699 1 29 R. Tatusov R. ? bmse000699 1 30 T. Tatusova T. A. bmse000699 1 31 L. Bagner L. ? bmse000699 1 32 E. Yaschenko E. ? bmse000699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000699 _Assembly.ID 1 _Assembly.Name 'thiamine monophosphate' _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 'thiamine monophosphate' 1 $thiamine-monophosphate yes native no no bmse000699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_thiamine-monophosphate _Entity.Sf_category entity _Entity.Sf_framecode thiamine-monophosphate _Entity.Entry_ID bmse000699 _Entity.ID 1 _Entity.Name 'thiamine monophosphate' _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 bmse000699 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 bmse000699 _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 $thiamine-monophosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000699 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 bmse000699 _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 $thiamine-monophosphate 'chemical synthesis' bmse000699 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 bmse000699 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'thiamine monophosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000699 _Chem_comp.InChI_code InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H18 N4 O4 P S +' _Chem_comp.Formula_weight 345.334481 _Chem_comp.Formula_mono_iso_wt_nat 345.078637287 _Chem_comp.Formula_mono_iso_wt_13C 357.1188953406 _Chem_comp.Formula_mono_iso_wt_15N 349.0667768598 _Chem_comp.Formula_mono_iso_wt_13C_15N 361.1070349134 _Chem_comp.Image_file_name bmse000699.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000699.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 'Thiamine monophosphate' synonym bmse000699 1 'Thiamin phosphate' synonym bmse000699 1 'Thiamine phosphate' synonym bmse000699 1 'Thiamin monophosphate' synonym bmse000699 1 TPS synonym bmse000699 1 TMP synonym bmse000699 1 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium synonym bmse000699 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/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 ; INCHI na na bmse000699 1 InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 INCHI ALATIS 3.003 bmse000699 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 ; 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate ; PUBCHEM_IUPAC_NAME bmse000699 1 ; 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000699 1 ; 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000699 1 '2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl dihydrogen phosphate' PUBCHEM_IUPAC_CAS_NAME bmse000699 1 ; 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000699 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O bmse000699 1 isomeric CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O bmse000699 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 S22 S 2.3090 0.1493 1 bmse000699 1 P21 P 3.6711 3.5944 2 bmse000699 1 O20 O 4.0778 2.6809 3 bmse000699 1 O17 O 3.2644 4.5080 4 bmse000699 1 O18 O 4.5847 4.0012 5 bmse000699 1 O19 O 2.7576 3.1877 6 bmse000699 1 N16 N 2.8090 -1.3896 7 bmse000699 1 N15 N 4.5411 -4.3896 8 bmse000699 1 N14 N 5.4071 -2.8896 9 bmse000699 1 N13 N 2.8090 -4.3896 10 bmse000699 1 C8 C 3.6180 -0.8018 11 bmse000699 1 C11 C 3.3090 0.1493 12 bmse000699 1 C6 C 2.8090 -2.3896 13 bmse000699 1 C3 C 3.8968 0.9583 14 bmse000699 1 C7 C 2.0000 -0.8018 15 bmse000699 1 C10 C 3.6750 -2.8896 16 bmse000699 1 C1 C 4.5691 -1.1108 17 bmse000699 1 C4 C 3.4901 1.8718 18 bmse000699 1 C12 C 3.6750 -3.8896 19 bmse000699 1 C5 C 4.5411 -2.3896 20 bmse000699 1 C9 C 5.4071 -3.8896 21 bmse000699 1 C2 C 6.2731 -4.3896 22 bmse000699 1 H34 H 2.1984 -2.2819 23 bmse000699 1 H35 H 2.5970 -2.9722 24 bmse000699 1 H29 H 4.3275 0.5123 25 bmse000699 1 H30 H 4.4108 1.3050 26 bmse000699 1 H36 H 1.4103 -0.9934 27 bmse000699 1 H25 H 4.3775 -1.7004 28 bmse000699 1 H24 H 5.1588 -1.3024 29 bmse000699 1 H23 H 4.7607 -0.5211 30 bmse000699 1 H31 H 3.0594 2.3178 31 bmse000699 1 H32 H 2.9761 1.5252 32 bmse000699 1 H33 H 4.5411 -1.7696 33 bmse000699 1 H37 H 2.8090 -5.0096 34 bmse000699 1 H38 H 2.2721 -4.0796 35 bmse000699 1 H28 H 5.9631 -4.9265 36 bmse000699 1 H26 H 6.8100 -4.6996 37 bmse000699 1 H27 H 6.5831 -3.8526 38 bmse000699 1 H40 H 5.0862 3.6367 39 bmse000699 1 H39 H 3.6288 5.0096 40 bmse000699 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S22 S1 BMRB bmse000699 1 P21 P2 BMRB bmse000699 1 O20 O3 BMRB bmse000699 1 O17 O4 BMRB bmse000699 1 O18 O5 BMRB bmse000699 1 O19 O6 BMRB bmse000699 1 N16 N7 BMRB bmse000699 1 N15 N8 BMRB bmse000699 1 N14 N9 BMRB bmse000699 1 N13 N10 BMRB bmse000699 1 C8 C11 BMRB bmse000699 1 C11 C12 BMRB bmse000699 1 C6 C13 BMRB bmse000699 1 C3 C14 BMRB bmse000699 1 C7 C15 BMRB bmse000699 1 C10 C16 BMRB bmse000699 1 C1 C17 BMRB bmse000699 1 C4 C18 BMRB bmse000699 1 C12 C19 BMRB bmse000699 1 C5 C20 BMRB bmse000699 1 C9 C21 BMRB bmse000699 1 C2 C22 BMRB bmse000699 1 H34 H23 BMRB bmse000699 1 H35 H24 BMRB bmse000699 1 H29 H25 BMRB bmse000699 1 H30 H26 BMRB bmse000699 1 H36 H27 BMRB bmse000699 1 H25 H28 BMRB bmse000699 1 H24 H29 BMRB bmse000699 1 H23 H30 BMRB bmse000699 1 H31 H31 BMRB bmse000699 1 H32 H32 BMRB bmse000699 1 H33 H33 BMRB bmse000699 1 H37 H34 BMRB bmse000699 1 H38 H35 BMRB bmse000699 1 H28 H36 BMRB bmse000699 1 H26 H37 BMRB bmse000699 1 H27 H38 BMRB bmse000699 1 H40 H39 BMRB bmse000699 1 H39 H40 BMRB bmse000699 1 S22 S22 ALATIS bmse000699 1 P21 P21 ALATIS bmse000699 1 O20 O20 ALATIS bmse000699 1 O17 O17 ALATIS bmse000699 1 O18 O18 ALATIS bmse000699 1 O19 O19 ALATIS bmse000699 1 N16 N16 ALATIS bmse000699 1 N15 N15 ALATIS bmse000699 1 N14 N14 ALATIS bmse000699 1 N13 N13 ALATIS bmse000699 1 C8 C8 ALATIS bmse000699 1 C11 C11 ALATIS bmse000699 1 C6 C6 ALATIS bmse000699 1 C3 C3 ALATIS bmse000699 1 C7 C7 ALATIS bmse000699 1 C10 C10 ALATIS bmse000699 1 C1 C1 ALATIS bmse000699 1 C4 C4 ALATIS bmse000699 1 C12 C12 ALATIS bmse000699 1 C5 C5 ALATIS bmse000699 1 C9 C9 ALATIS bmse000699 1 C2 C2 ALATIS bmse000699 1 H34 H34 ALATIS bmse000699 1 H35 H35 ALATIS bmse000699 1 H29 H29 ALATIS bmse000699 1 H30 H30 ALATIS bmse000699 1 H36 H36 ALATIS bmse000699 1 H25 H25 ALATIS bmse000699 1 H24 H24 ALATIS bmse000699 1 H23 H23 ALATIS bmse000699 1 H31 H31 ALATIS bmse000699 1 H32 H32 ALATIS bmse000699 1 H33 H33 ALATIS bmse000699 1 H37 H37 ALATIS bmse000699 1 H38 H38 ALATIS bmse000699 1 H28 H28 ALATIS bmse000699 1 H26 H26 ALATIS bmse000699 1 H27 H27 ALATIS bmse000699 1 H40 H40 ALATIS bmse000699 1 H39 H39 ALATIS bmse000699 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 S22 C11 bmse000699 1 2 covalent SING S22 C7 bmse000699 1 3 covalent SING P21 O20 bmse000699 1 4 covalent SING P21 O17 bmse000699 1 5 covalent SING P21 O18 bmse000699 1 6 covalent DOUB P21 O19 bmse000699 1 7 covalent SING O20 C4 bmse000699 1 8 covalent SING O17 H39 bmse000699 1 9 covalent SING O18 H40 bmse000699 1 10 covalent SING N16 C8 bmse000699 1 11 covalent SING N16 C6 bmse000699 1 12 covalent DOUB N16 C7 bmse000699 1 13 covalent DOUB N15 C12 bmse000699 1 14 covalent SING N15 C9 bmse000699 1 15 covalent SING N14 C5 bmse000699 1 16 covalent DOUB N14 C9 bmse000699 1 17 covalent SING N13 C12 bmse000699 1 18 covalent SING N13 H37 bmse000699 1 19 covalent SING N13 H38 bmse000699 1 20 covalent DOUB C8 C11 bmse000699 1 21 covalent SING C8 C1 bmse000699 1 22 covalent SING C11 C3 bmse000699 1 23 covalent SING C6 C10 bmse000699 1 24 covalent SING C6 H34 bmse000699 1 25 covalent SING C6 H35 bmse000699 1 26 covalent SING C3 C4 bmse000699 1 27 covalent SING C3 H29 bmse000699 1 28 covalent SING C3 H30 bmse000699 1 29 covalent SING C7 H36 bmse000699 1 30 covalent SING C10 C12 bmse000699 1 31 covalent DOUB C10 C5 bmse000699 1 32 covalent SING C1 H25 bmse000699 1 33 covalent SING C1 H24 bmse000699 1 34 covalent SING C1 H23 bmse000699 1 35 covalent SING C4 H31 bmse000699 1 36 covalent SING C4 H32 bmse000699 1 37 covalent SING C5 H33 bmse000699 1 38 covalent SING C9 C2 bmse000699 1 39 covalent SING C2 H28 bmse000699 1 40 covalent SING C2 H26 bmse000699 1 41 covalent SING C2 H27 bmse000699 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 111677836 sid 'thiamine monophosphate' 'matching entry' bmse000699 1 yes PubChem 1131 cid 'thiamine monophosphate' 'matching entry' bmse000699 1 no PubChem 4319 sid 'thiamine monophosphate' 'matching entry' bmse000699 1 no PubChem 47169921 sid 'thiamine monophosphate' 'matching entry' bmse000699 1 no PubChem 24439481 sid 'thiamine monophosphate' 'matching entry' bmse000699 1 no PubChem 22396032 sid 'thiamine monophosphate' 'matching entry' bmse000699 1 no ChEBI CHEBI:9533 ? 'thiamine monophosphate' 'matching entry' bmse000699 1 no ChemSpider 1099 ? 'thiamine monophosphate' 'matching entry' bmse000699 1 no MMDB 62237.5 ? 'thiamine monophosphate' 'matching entry' bmse000699 1 no KEGG C01081 'compound ID' 'thiamine monophosphate' 'matching entry' bmse000699 1 no PDB TPS 'Chemical Component' 'thiamine monophosphate' 'matching entry' bmse000699 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 bmse000699 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000699 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'thiamine monophosphate' 'natural abundance' 1 $thiamine-monophosphate Solute 100 mM sigma 'thiamine monophosphate dihydratechloride' n/a bmse000699 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000699 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000699 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000699 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000699 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 bmse000699 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000699 1 temperature 298 K bmse000699 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000699 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000699 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000699 1 Processing bmse000699 1 'Data analysis' bmse000699 1 'Peak picking' bmse000699 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000699 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000699 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000699 2 Processing bmse000699 2 'Data analysis' bmse000699 2 'Peak picking' bmse000699 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000699 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000699 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000699 3 'Peak picking' bmse000699 3 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 bmse000699 _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 bmse000699 _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 bmse000699 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000699 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' bmse000699 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000699 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000699 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000699 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 bmse000699 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000699 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000699 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 bmse000699 _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 bmse000699 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000699 1 3 '1D 13C' 1 $sample_1 bmse000699 1 4 '1D DEPT90' 1 $sample_1 bmse000699 1 5 '1D DEPT135' 1 $sample_1 bmse000699 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000699 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000699 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000699 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_2 bmse000699 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 C8 C 13 145.210 1 C11 bmse000699 1 2 1 1 1 C11 C 13 138.750 1 C12 bmse000699 1 3 1 1 1 C6 C 13 53.605 1 C13 bmse000699 1 4 1 1 1 C3 C 13 30.742 1 C14 bmse000699 1 5 1 1 1 C7 C 13 159.805 1 C15 bmse000699 1 6 1 1 1 C10 C 13 107.166 1 C16 bmse000699 1 7 1 1 1 C1 C 13 13.875 1 C17 bmse000699 1 8 1 1 1 C4 C 13 65.209 1 C18 bmse000699 1 9 1 1 1 C12 C 13 164.532 1 C19 bmse000699 1 10 1 1 1 C5 C 13 156.418 1 C20 bmse000699 1 11 1 1 1 C9 C 13 171.579 1 C21 bmse000699 1 12 1 1 1 C2 C 13 26.702 1 C22 bmse000699 1 13 1 1 1 H34 H 1 5.427 1 H23 bmse000699 1 14 1 1 1 H35 H 1 5.427 1 H24 bmse000699 1 15 1 1 1 H29 H 1 3.246 1 H25 bmse000699 1 16 1 1 1 H30 H 1 3.246 1 H26 bmse000699 1 17 1 1 1 H36 H 1 8.071 4 H27 bmse000699 1 18 1 1 1 H25 H 1 2.588 1 H28 bmse000699 1 19 1 1 1 H24 H 1 2.588 1 H29 bmse000699 1 20 1 1 1 H23 H 1 2.588 1 H30 bmse000699 1 21 1 1 1 H31 H 1 4.014 1 H31 bmse000699 1 22 1 1 1 H32 H 1 4.014 1 H32 bmse000699 1 23 1 1 1 H33 H 1 8.071 4 H33 bmse000699 1 24 1 1 1 H28 H 1 2.486 1 H36 bmse000699 1 25 1 1 1 H26 H 1 2.486 1 H37 bmse000699 1 26 1 1 1 H27 H 1 2.486 1 H38 bmse000699 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 1 bmse000699 1 2 2 bmse000699 1 3 3 bmse000699 1 4 4 bmse000699 1 5 8 bmse000699 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 bmse000699 _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 bmse000699 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 bmse000699 1 2 $software_2 bmse000699 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000699 1 2 bmse000699 1 3 bmse000699 1 4 bmse000699 1 5 bmse000699 1 6 bmse000699 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000699 1 2 2 integration bmse000699 1 3 2 integration bmse000699 1 4 2 integration bmse000699 1 5 3 integration bmse000699 1 6 3 integration bmse000699 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 8.071 s bmse000699 1 2 1 5.427 s bmse000699 1 3 1 4.014 q bmse000699 1 4 1 3.246 q bmse000699 1 5 1 2.588 s bmse000699 1 6 1 2.486 s bmse000699 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_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 8.071 1 1 1 H36 bmse000699 1 1 1 8.071 1 1 1 H33 bmse000699 1 2 1 5.427 1 1 1 H34 bmse000699 1 2 1 5.427 1 1 1 H35 bmse000699 1 3 1 4.014 1 1 1 H31 bmse000699 1 3 1 4.014 1 1 1 H32 bmse000699 1 4 1 3.246 1 1 1 H29 bmse000699 1 4 1 3.246 1 1 1 H30 bmse000699 1 5 1 2.588 1 1 1 H25 bmse000699 1 5 1 2.588 1 1 1 H24 bmse000699 1 5 1 2.588 1 1 1 H23 bmse000699 1 6 1 2.486 1 1 1 H28 bmse000699 1 6 1 2.486 1 1 1 H26 bmse000699 1 6 1 2.486 1 1 1 H27 bmse000699 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000699 1 2 bmse000699 1 3 bmse000699 1 4 bmse000699 1 5 bmse000699 1 6 bmse000699 1 7 bmse000699 1 8 bmse000699 1 9 bmse000699 1 10 bmse000699 1 11 bmse000699 1 12 bmse000699 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 29.343 Height bmse000699 1 2 53.583 Height bmse000699 1 3 3.911 Height bmse000699 1 4 8.369 Height bmse000699 1 5 21.627 Height bmse000699 1 6 21.780 Height bmse000699 1 7 7.857 Height bmse000699 1 8 15.125 Height bmse000699 1 9 25.940 Height bmse000699 1 10 13.334 Height bmse000699 1 11 91.532 Height bmse000699 1 12 88.538 Height bmse000699 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 8.070 bmse000699 1 2 1 5.426 bmse000699 1 3 1 4.875 bmse000699 1 4 1 4.029 bmse000699 1 5 1 4.018 bmse000699 1 6 1 4.006 bmse000699 1 7 1 3.995 bmse000699 1 8 1 3.256 bmse000699 1 9 1 3.245 bmse000699 1 10 1 3.234 bmse000699 1 11 1 2.587 bmse000699 1 12 1 2.485 bmse000699 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 bmse000699 _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 bmse000699 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 bmse000699 2 2 $software_2 bmse000699 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000699 2 2 bmse000699 2 3 bmse000699 2 4 bmse000699 2 5 bmse000699 2 6 bmse000699 2 7 bmse000699 2 8 bmse000699 2 9 bmse000699 2 10 bmse000699 2 11 bmse000699 2 12 bmse000699 2 13 bmse000699 2 14 bmse000699 2 15 bmse000699 2 16 bmse000699 2 17 bmse000699 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 1 171.579 bmse000699 2 2 1 164.532 bmse000699 2 3 1 159.805 bmse000699 2 4 1 156.418 bmse000699 2 5 1 145.210 bmse000699 2 6 1 145.153 bmse000699 2 7 1 138.750 bmse000699 2 8 1 138.650 bmse000699 2 9 1 107.166 bmse000699 2 10 1 65.209 bmse000699 2 11 1 65.173 bmse000699 2 12 1 53.605 bmse000699 2 13 1 53.577 bmse000699 2 14 1 30.742 bmse000699 2 15 1 30.681 bmse000699 2 16 1 26.702 bmse000699 2 17 1 13.875 bmse000699 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_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 1 171.579 1 1 1 C9 bmse000699 2 2 1 164.532 1 1 1 C12 bmse000699 2 3 1 159.805 1 1 1 C7 bmse000699 2 3 1 159.805 1 1 1 C5 bmse000699 2 4 1 156.418 1 1 1 C7 bmse000699 2 4 1 156.418 1 1 1 C5 bmse000699 2 5 1 145.210 1 1 1 C8 bmse000699 2 6 1 145.153 1 1 1 C8 bmse000699 2 7 1 138.750 1 1 1 C11 bmse000699 2 8 1 138.650 1 1 1 C11 bmse000699 2 9 1 107.166 1 1 1 C10 bmse000699 2 10 1 65.209 1 1 1 C4 bmse000699 2 11 1 65.173 1 1 1 C4 bmse000699 2 12 1 53.605 1 1 1 C6 bmse000699 2 13 1 53.577 1 1 1 C6 bmse000699 2 14 1 30.742 1 1 1 C3 bmse000699 2 15 1 30.681 1 1 1 C3 bmse000699 2 16 1 26.702 1 1 1 C2 bmse000699 2 17 1 13.875 1 1 1 C1 bmse000699 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000699 2 2 bmse000699 2 3 bmse000699 2 4 bmse000699 2 5 bmse000699 2 6 bmse000699 2 7 bmse000699 2 8 bmse000699 2 9 bmse000699 2 10 bmse000699 2 11 bmse000699 2 12 bmse000699 2 13 bmse000699 2 14 bmse000699 2 15 bmse000699 2 16 bmse000699 2 17 bmse000699 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 58.323 Height bmse000699 2 2 16.316 Height bmse000699 2 3 80.917 Height bmse000699 2 4 17.160 Height bmse000699 2 5 15.325 Height bmse000699 2 6 41.681 Height bmse000699 2 7 16.475 Height bmse000699 2 8 44.050 Height bmse000699 2 9 25.812 Height bmse000699 2 10 36.902 Height bmse000699 2 11 37.816 Height bmse000699 2 12 23.032 Height bmse000699 2 13 57.794 Height bmse000699 2 14 36.299 Height bmse000699 2 15 33.071 Height bmse000699 2 16 99.527 Height bmse000699 2 17 96.072 Height bmse000699 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 1 171.602 bmse000699 2 2 1 164.557 bmse000699 2 3 1 159.828 bmse000699 2 4 1 156.439 bmse000699 2 5 1 145.230 bmse000699 2 6 1 145.172 bmse000699 2 7 1 138.769 bmse000699 2 8 1 138.666 bmse000699 2 9 1 107.185 bmse000699 2 10 1 65.227 bmse000699 2 11 1 65.191 bmse000699 2 12 1 53.624 bmse000699 2 13 1 53.597 bmse000699 2 14 1 30.760 bmse000699 2 15 1 30.690 bmse000699 2 16 1 26.722 bmse000699 2 17 1 13.893 bmse000699 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 bmse000699 _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 bmse000699 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 bmse000699 3 2 $software_2 bmse000699 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000699 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 1 159.805 bmse000699 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_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 1 159.805 1 1 1 C7 bmse000699 3 1 1 159.805 1 1 1 C5 bmse000699 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 bmse000699 _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 bmse000699 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 bmse000699 4 2 $software_2 bmse000699 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000699 4 2 bmse000699 4 3 bmse000699 4 4 bmse000699 4 5 bmse000699 4 6 bmse000699 4 7 bmse000699 4 8 bmse000699 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 1 159.696 positive bmse000699 4 2 1 65.270 negative bmse000699 4 3 1 65.234 negative bmse000699 4 4 1 53.582 negative bmse000699 4 5 1 30.738 negative bmse000699 4 6 1 30.678 negative bmse000699 4 7 1 26.677 positive bmse000699 4 8 1 13.875 positive bmse000699 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_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 1 159.696 1 1 1 C7 bmse000699 4 1 1 159.696 1 1 1 C5 bmse000699 4 2 1 65.270 1 1 1 C4 bmse000699 4 3 1 65.234 1 1 1 C4 bmse000699 4 4 1 53.582 1 1 1 C6 bmse000699 4 5 1 30.738 1 1 1 C3 bmse000699 4 6 1 30.678 1 1 1 C3 bmse000699 4 7 1 26.677 1 1 1 C2 bmse000699 4 8 1 13.875 1 1 1 C1 bmse000699 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000699 _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' 6493.50649350649 bmse000699 5 2 C 13 'Full C' 18854.049891114 bmse000699 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 bmse000699 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000699 5 2 bmse000699 5 3 bmse000699 5 4 bmse000699 5 5 bmse000699 5 6 bmse000699 5 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 8.069 bmse000699 5 1 2 159.804 bmse000699 5 2 1 4.009 bmse000699 5 2 2 65.219 bmse000699 5 3 1 5.430 bmse000699 5 3 2 53.572 bmse000699 5 4 1 3.248 bmse000699 5 4 2 30.709 bmse000699 5 5 1 2.487 bmse000699 5 5 2 26.743 bmse000699 5 6 1 2.588 bmse000699 5 6 2 13.872 bmse000699 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_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 8.069 1 1 1 H36 bmse000699 5 1 1 8.069 1 1 1 H33 bmse000699 5 1 2 159.804 1 1 1 C7 bmse000699 5 1 2 159.804 1 1 1 C5 bmse000699 5 2 1 4.009 1 1 1 H31 bmse000699 5 2 1 4.009 1 1 1 H32 bmse000699 5 2 2 65.219 1 1 1 C4 bmse000699 5 3 1 5.430 1 1 1 H34 bmse000699 5 3 1 5.430 1 1 1 H35 bmse000699 5 3 2 53.572 1 1 1 C6 bmse000699 5 4 1 3.248 1 1 1 H29 bmse000699 5 4 1 3.248 1 1 1 H30 bmse000699 5 4 2 30.709 1 1 1 C3 bmse000699 5 5 1 2.487 1 1 1 H28 bmse000699 5 5 1 2.487 1 1 1 H26 bmse000699 5 5 1 2.487 1 1 1 H27 bmse000699 5 5 2 26.743 1 1 1 C2 bmse000699 5 6 1 2.588 1 1 1 H25 bmse000699 5 6 1 2.588 1 1 1 H24 bmse000699 5 6 1 2.588 1 1 1 H23 bmse000699 5 6 2 13.872 1 1 1 C1 bmse000699 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000699 _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' 6493.50649350649 bmse000699 6 2 C 13 'Full C' 29664.5950108848 bmse000699 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 bmse000699 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000699 6 2 bmse000699 6 3 bmse000699 6 4 bmse000699 6 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 2.585 bmse000699 6 1 2 138.536 bmse000699 6 2 1 2.585 bmse000699 6 2 2 144.967 bmse000699 6 3 1 2.484 bmse000699 6 3 2 171.422 bmse000699 6 4 1 4.009 bmse000699 6 4 2 138.493 bmse000699 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_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 2.585 1 1 1 H25 bmse000699 6 1 1 2.585 1 1 1 H24 bmse000699 6 1 1 2.585 1 1 1 H23 bmse000699 6 1 2 138.536 1 1 1 C11 bmse000699 6 2 1 2.585 1 1 1 H25 bmse000699 6 2 1 2.585 1 1 1 H24 bmse000699 6 2 1 2.585 1 1 1 H23 bmse000699 6 2 2 144.967 1 1 1 C8 bmse000699 6 3 1 2.484 1 1 1 H28 bmse000699 6 3 1 2.484 1 1 1 H26 bmse000699 6 3 1 2.484 1 1 1 H27 bmse000699 6 3 2 171.422 1 1 1 C9 bmse000699 6 4 1 4.009 1 1 1 H31 bmse000699 6 4 1 4.009 1 1 1 H32 bmse000699 6 4 2 138.493 1 1 1 C11 bmse000699 6 stop_ save_