data_bmse001024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001024 _Entry.Title UDP_galactose _Entry.Version_type update _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.BMRB_internal_directory_name UDP_galactose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse001024 2 Mark Anderson E. bmse001024 3 John Markley L. bmse001024 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 bmse001024 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001024 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 . . 2013-01-14 2013-01-14 original BMRB 'Original spectra from BMRB' bmse001024 2 . . 2013-03-06 2013-01-14 update BMRB 'Added PubChem SID 160963343 to database loop' bmse001024 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001024 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001024 _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. bmse001024 1 2 T. Barrett T. ? bmse001024 1 3 D. Benson D. A. bmse001024 1 4 S. Bryant S. H. bmse001024 1 5 K. Canese K. ? bmse001024 1 6 V. Chetvenin V. ? bmse001024 1 7 D. Church D. M. bmse001024 1 8 M. DiCuccio M. ? bmse001024 1 9 R. Edgar R. ? bmse001024 1 10 S. Federhen S. ? bmse001024 1 11 L. Geer L. Y. bmse001024 1 12 W. Helmberg W. ? bmse001024 1 13 Y. Kapustin Y. ? bmse001024 1 14 D. Kenton D. L. bmse001024 1 15 O. Khovayko O. ? bmse001024 1 16 D. Lipman D. J. bmse001024 1 17 T. Madden T. L. bmse001024 1 18 D. Maglott D. R. bmse001024 1 19 J. Ostell J. ? bmse001024 1 20 K. Pruitt K. D. bmse001024 1 21 G. Schuler G. D. bmse001024 1 22 L. Schriml L. M. bmse001024 1 23 E. Sequeira E. ? bmse001024 1 24 S. Sherry S. T. bmse001024 1 25 K. Sirotkin K. ? bmse001024 1 26 A. Souvorov A. ? bmse001024 1 27 G. Starchenko G. ? bmse001024 1 28 T. Suzek T. O. bmse001024 1 29 R. Tatusov R. ? bmse001024 1 30 T. Tatusova T. A. bmse001024 1 31 L. Bagner L. ? bmse001024 1 32 E. Yaschenko E. ? bmse001024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001024 _Assembly.ID 1 _Assembly.Name UDP _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 'UDP Galactose' 1 $UDP-Galactose yes native no no bmse001024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UDP-Galactose _Entity.Sf_category entity _Entity.Sf_framecode UDP-Galactose _Entity.Entry_ID bmse001024 _Entity.ID 1 _Entity.Name 'UDP Galactose' _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 bmse001024 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 bmse001024 _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 $UDP-Galactose 'not applicable' bmse001024 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 bmse001024 _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 $UDP-Galactose 'chemical synthesis' bmse001024 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 bmse001024 _Chem_comp.ID 1 _Chem_comp.Name 'UDP Galactose' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001024 _Chem_comp.InChI_code ; InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/q;2*+1/p-2/t5-,6-,8+,9-,10+,11-,12-,13?,14?;;/m1../s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H22 N2 O17 Na2 P2' _Chem_comp.Formula_weight 610.265442 _Chem_comp.Formula_mono_iso_wt_nat 610.0189096523 _Chem_comp.Formula_mono_iso_wt_13C 625.0692322193 _Chem_comp.Formula_mono_iso_wt_15N 612.0129794387 _Chem_comp.Formula_mono_iso_wt_13C_15N 627.0633020057 _Chem_comp.Image_file_name bmse001024.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001024.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 'UDP Galactose' synonym bmse001024 1 "Uridine 5'-diphosphogalactose disodium salt" synonym bmse001024 1 UDP-Gal synonym bmse001024 1 UDP-galactose synonym bmse001024 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 ; disodium;[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate ; PUBCHEM_IUPAC_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001024 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)CO)O)O)O)O)O.[Na+].[Na+] bmse001024 1 isomeric ; C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O.[Na+].[Na+] ; bmse001024 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 P1 P 6.0010 -2.0233 1 bmse001024 1 P2 P 6.8671 -0.5233 2 bmse001024 1 Na3 Na 7.5010 -2.8893 3 bmse001024 1 Na4 Na 5.3671 0.3427 4 bmse001024 1 O5 O 8.7036 2.4712 5 bmse001024 1 O6 O 4.2690 -3.0233 6 bmse001024 1 O7 O 9.7206 0.0918 7 bmse001024 1 O8 O 11.1763 1.7086 8 bmse001024 1 O9 O 6.0010 -3.0233 9 bmse001024 1 O10 O 4.2690 -6.0233 10 bmse001024 1 O11 O 2.5369 -5.0233 11 bmse001024 1 O12 O 7.7331 -0.0233 12 bmse001024 1 O13 O 6.0010 -5.0233 13 bmse001024 1 O14 O 2.5369 -2.0233 14 bmse001024 1 O15 O 6.0010 -1.0233 15 bmse001024 1 O16 O 11.6708 2.8882 16 bmse001024 1 O17 O 7.0010 -2.0233 17 bmse001024 1 O18 O 5.0010 -2.0233 18 bmse001024 1 O19 O 6.3671 0.3427 19 bmse001024 1 O20 O 7.3671 -1.3893 20 bmse001024 1 O21 O 11.3087 6.3333 21 bmse001024 1 N22 N 10.0885 3.5927 22 bmse001024 1 N23 N 11.4898 4.6108 23 bmse001024 1 C24 C 9.5127 1.0700 24 bmse001024 1 C25 C 10.1818 1.8131 25 bmse001024 1 C26 C 8.5991 1.4767 26 bmse001024 1 C27 C 9.6818 2.6791 27 bmse001024 1 C28 C 4.2690 -5.0233 28 bmse001024 1 C29 C 3.4030 -4.5233 29 bmse001024 1 C30 C 5.1350 -4.5233 30 bmse001024 1 C31 C 3.4030 -3.5233 31 bmse001024 1 C32 C 5.1350 -3.5233 32 bmse001024 1 C33 C 7.7331 0.9767 33 bmse001024 1 C34 C 2.5369 -3.0233 34 bmse001024 1 C35 C 11.0830 3.6972 35 bmse001024 1 C36 C 9.5007 4.4017 36 bmse001024 1 C37 C 9.9075 5.3152 37 bmse001024 1 C38 C 10.9020 5.4198 38 bmse001024 1 H39 H 10.1115 0.9095 39 bmse001024 1 H40 H 10.5195 2.3331 40 bmse001024 1 H41 H 8.0791 1.8144 41 bmse001024 1 H42 H 9.1469 3.3397 42 bmse001024 1 H43 H 4.8059 -5.3333 43 bmse001024 1 H44 H 3.4030 -5.1433 44 bmse001024 1 H45 H 5.1350 -5.1433 45 bmse001024 1 H46 H 3.4030 -2.9033 46 bmse001024 1 H47 H 5.1350 -2.6733 47 bmse001024 1 H48 H 7.5210 1.5593 48 bmse001024 1 H49 H 7.1225 0.8690 49 bmse001024 1 H50 H 1.9264 -2.9156 50 bmse001024 1 H51 H 2.3249 -3.6059 51 bmse001024 1 H52 H 10.3102 -0.0998 52 bmse001024 1 H53 H 11.4285 1.1422 53 bmse001024 1 H54 H 8.8841 4.3369 54 bmse001024 1 H55 H 3.7320 -6.3333 55 bmse001024 1 H56 H 2.0000 -4.7133 56 bmse001024 1 H57 H 6.0010 -5.6433 57 bmse001024 1 H58 H 12.1064 4.6756 58 bmse001024 1 H59 H 9.5430 5.8168 59 bmse001024 1 H60 H 2.0000 -1.7133 60 bmse001024 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 bmse001024 1 P2 P2 bmse001024 1 Na3 Na3 bmse001024 1 Na4 Na4 bmse001024 1 O5 O5 bmse001024 1 O6 O6 bmse001024 1 O7 O7 bmse001024 1 O8 O8 bmse001024 1 O9 O9 bmse001024 1 O10 O10 bmse001024 1 O11 O11 bmse001024 1 O12 O12 bmse001024 1 O13 O13 bmse001024 1 O14 O14 bmse001024 1 O15 O15 bmse001024 1 O16 O16 bmse001024 1 O17 O17 bmse001024 1 O18 O18 bmse001024 1 O19 O19 bmse001024 1 O20 O20 bmse001024 1 O21 O21 bmse001024 1 N22 N22 bmse001024 1 N23 N23 bmse001024 1 C24 C24 bmse001024 1 C25 C25 bmse001024 1 C26 C26 bmse001024 1 C27 C27 bmse001024 1 C28 C28 bmse001024 1 C29 C29 bmse001024 1 C30 C30 bmse001024 1 C31 C31 bmse001024 1 C32 C32 bmse001024 1 C33 C33 bmse001024 1 C34 C34 bmse001024 1 C35 C35 bmse001024 1 C36 C36 bmse001024 1 C37 C37 bmse001024 1 C38 C38 bmse001024 1 H39 H39 bmse001024 1 H40 H40 bmse001024 1 H41 H41 bmse001024 1 H42 H42 bmse001024 1 H43 H43 bmse001024 1 H44 H44 bmse001024 1 H45 H45 bmse001024 1 H46 H46 bmse001024 1 H47 H47 bmse001024 1 H48 H48 bmse001024 1 H49 H49 bmse001024 1 H50 H50 bmse001024 1 H51 H51 bmse001024 1 H52 H52 bmse001024 1 H53 H53 bmse001024 1 H54 H54 bmse001024 1 H55 H55 bmse001024 1 H56 H56 bmse001024 1 H57 H57 bmse001024 1 H58 H58 bmse001024 1 H59 H59 bmse001024 1 H60 H60 bmse001024 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 P1 O9 bmse001024 1 2 covalent SING P1 O15 bmse001024 1 3 covalent SING P1 O17 bmse001024 1 4 covalent DOUB P1 O18 bmse001024 1 5 covalent SING P2 O12 bmse001024 1 6 covalent SING P2 O15 bmse001024 1 7 covalent SING P2 O19 bmse001024 1 8 covalent DOUB P2 O20 bmse001024 1 9 covalent SING O5 C26 bmse001024 1 10 covalent SING O5 C27 bmse001024 1 11 covalent SING O6 C31 bmse001024 1 12 covalent SING O6 C32 bmse001024 1 13 covalent SING C24 O7 bmse001024 1 14 covalent SING O7 H52 bmse001024 1 15 covalent SING C25 O8 bmse001024 1 16 covalent SING O8 H53 bmse001024 1 17 covalent SING O9 C32 bmse001024 1 18 covalent SING C28 O10 bmse001024 1 19 covalent SING O10 H55 bmse001024 1 20 covalent SING C29 O11 bmse001024 1 21 covalent SING O11 H56 bmse001024 1 22 covalent SING O12 C33 bmse001024 1 23 covalent SING C30 O13 bmse001024 1 24 covalent SING O13 H57 bmse001024 1 25 covalent SING O14 C34 bmse001024 1 26 covalent SING O14 H60 bmse001024 1 27 covalent DOUB O16 C35 bmse001024 1 28 covalent DOUB O21 C38 bmse001024 1 29 covalent SING N22 C27 bmse001024 1 30 covalent SING N22 C35 bmse001024 1 31 covalent SING N22 C36 bmse001024 1 32 covalent SING N23 C35 bmse001024 1 33 covalent SING N23 C38 bmse001024 1 34 covalent SING N23 H58 bmse001024 1 35 covalent SING C24 C25 bmse001024 1 36 covalent SING C24 C26 bmse001024 1 37 covalent SING C24 H39 bmse001024 1 38 covalent SING C25 C27 bmse001024 1 39 covalent SING C25 H40 bmse001024 1 40 covalent SING C26 C33 bmse001024 1 41 covalent SING C26 H41 bmse001024 1 42 covalent SING C27 H42 bmse001024 1 43 covalent SING C28 C29 bmse001024 1 44 covalent SING C28 C30 bmse001024 1 45 covalent SING C28 H43 bmse001024 1 46 covalent SING C29 C31 bmse001024 1 47 covalent SING C29 H44 bmse001024 1 48 covalent SING C30 C32 bmse001024 1 49 covalent SING C30 H45 bmse001024 1 50 covalent SING C31 C34 bmse001024 1 51 covalent SING C31 H46 bmse001024 1 52 covalent SING C32 H47 bmse001024 1 53 covalent SING C33 H48 bmse001024 1 54 covalent SING C33 H49 bmse001024 1 55 covalent SING C34 H50 bmse001024 1 56 covalent SING C34 H51 bmse001024 1 57 covalent DOUB C36 C37 bmse001024 1 58 covalent SING C36 H54 bmse001024 1 59 covalent SING C37 C38 bmse001024 1 60 covalent SING C37 H59 bmse001024 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 160963343 sid 'UDP Galactose' 'matching entry' bmse001024 1 yes PubChem 16218791 cid 'UDP Galactose' 'matching entry' bmse001024 1 yes CAS 137868-52-1 ? 'UDP Galactose' 'matching entry' bmse001024 1 yes MMCD cq_00033 ? 'UDP Galactose' 'matching entry' bmse001024 1 no PubChem 24900647 sid 'UDP Galactose' 'matching entry' bmse001024 1 no PubChem 40721993 sid 'UDP Galactose' 'matching entry' bmse001024 1 no Sigma-Aldrich U4500_SIGMA ? 'UDP Galactose' 'matching entry' bmse001024 1 no ChemSpider 17346157 ? 'UDP Galactose' 'matching entry' bmse001024 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 bmse001024 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001024 _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.Entry_ID _Sample_component.Sample_ID 1 'UDP Galactose' 'natural abundance' 1 $UDP-Galactose Solute 100 mM aldrich bmse001024 1 2 D2O ? ? ? Solvent 100 % ? bmse001024 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? bmse001024 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? bmse001024 1 5 DSS ? ? ? Reference 0.1 % ? bmse001024 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 bmse001024 _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 bmse001024 1 temperature 298 K bmse001024 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001024 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001024 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001024 1 Processing bmse001024 1 'Data analysis' bmse001024 1 'Peak picking' bmse001024 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 bmse001024 _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 bmse001024 _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 bmse001024 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001024 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' bmse001024 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001024 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001024 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001024 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001024 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001024 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001024 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001024 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001024 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001024 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001024 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001024 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001024 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001024 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001024 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001024 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001024 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001024 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001024 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001024 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001024 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001024 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001024 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 bmse001024 _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 bmse001024 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001024 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 bmse001024 _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 bmse001024 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 bmse001024 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001024 1 2 bmse001024 1 3 bmse001024 1 4 bmse001024 1 5 bmse001024 1 6 bmse001024 1 7 bmse001024 1 8 bmse001024 1 9 bmse001024 1 10 bmse001024 1 11 bmse001024 1 12 bmse001024 1 13 bmse001024 1 14 bmse001024 1 15 bmse001024 1 16 bmse001024 1 17 bmse001024 1 18 bmse001024 1 19 bmse001024 1 20 bmse001024 1 21 bmse001024 1 22 bmse001024 1 23 bmse001024 1 24 bmse001024 1 25 bmse001024 1 26 bmse001024 1 27 bmse001024 1 28 bmse001024 1 29 bmse001024 1 30 bmse001024 1 31 bmse001024 1 32 bmse001024 1 33 bmse001024 1 34 bmse001024 1 35 bmse001024 1 36 bmse001024 1 37 bmse001024 1 38 bmse001024 1 39 bmse001024 1 40 bmse001024 1 41 bmse001024 1 42 bmse001024 1 43 bmse001024 1 44 bmse001024 1 45 bmse001024 1 46 bmse001024 1 47 bmse001024 1 48 bmse001024 1 49 bmse001024 1 50 bmse001024 1 51 bmse001024 1 52 bmse001024 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 10.60 Height bmse001024 1 2 11.00 Height bmse001024 1 3 6.11 Height bmse001024 1 4 13.03 Height bmse001024 1 5 9.07 Height bmse001024 1 6 4.07 Height bmse001024 1 7 4.34 Height bmse001024 1 8 4.30 Height bmse001024 1 9 4.13 Height bmse001024 1 10 1.44 Height bmse001024 1 11 13.56 Height bmse001024 1 12 15.00 Height bmse001024 1 13 1.96 Height bmse001024 1 14 5.45 Height bmse001024 1 15 2.10 Height bmse001024 1 16 1.56 Height bmse001024 1 17 1.91 Height bmse001024 1 18 1.35 Height bmse001024 1 19 3.67 Height bmse001024 1 20 3.58 Height bmse001024 1 21 4.07 Height bmse001024 1 22 2.95 Height bmse001024 1 23 3.10 Height bmse001024 1 24 3.34 Height bmse001024 1 25 3.44 Height bmse001024 1 26 3.04 Height bmse001024 1 27 1.75 Height bmse001024 1 28 1.58 Height bmse001024 1 29 2.05 Height bmse001024 1 30 4.46 Height bmse001024 1 31 5.35 Height bmse001024 1 32 3.52 Height bmse001024 1 33 7.13 Height bmse001024 1 34 7.96 Height bmse001024 1 35 4.63 Height bmse001024 1 36 3.86 Height bmse001024 1 37 6.27 Height bmse001024 1 38 5.86 Height bmse001024 1 39 3.17 Height bmse001024 1 40 5.11 Height bmse001024 1 41 3.01 Height bmse001024 1 42 2.22 Height bmse001024 1 43 3.59 Height bmse001024 1 44 2.25 Height bmse001024 1 45 2.03 Height bmse001024 1 46 1.47 Height bmse001024 1 47 7.96 Height bmse001024 1 48 11.05 Height bmse001024 1 49 7.89 Height bmse001024 1 50 1.90 Height bmse001024 1 51 2.72 Height bmse001024 1 52 2.75 Height bmse001024 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 7.9565 bmse001024 1 2 1 7.9403 bmse001024 1 3 1 5.9851 bmse001024 1 4 1 5.9754 bmse001024 1 5 1 5.9586 bmse001024 1 6 1 5.6468 bmse001024 1 7 1 5.6396 bmse001024 1 8 1 5.6324 bmse001024 1 9 1 5.6252 bmse001024 1 10 1 4.3810 bmse001024 1 11 1 4.3709 bmse001024 1 12 1 4.3635 bmse001024 1 13 1 4.3544 bmse001024 1 14 1 4.2874 bmse001024 1 15 1 4.2722 bmse001024 1 16 1 4.2664 bmse001024 1 17 1 4.2630 bmse001024 1 18 1 4.2580 bmse001024 1 19 1 4.2482 bmse001024 1 20 1 4.2431 bmse001024 1 21 1 4.2395 bmse001024 1 22 1 4.2348 bmse001024 1 23 1 4.2176 bmse001024 1 24 1 4.2118 bmse001024 1 25 1 4.2067 bmse001024 1 26 1 4.2008 bmse001024 1 27 1 4.1942 bmse001024 1 28 1 4.1883 bmse001024 1 29 1 4.1824 bmse001024 1 30 1 4.1772 bmse001024 1 31 1 4.1649 bmse001024 1 32 1 4.1523 bmse001024 1 33 1 4.0267 bmse001024 1 34 1 4.0205 bmse001024 1 35 1 3.9240 bmse001024 1 36 1 3.9174 bmse001024 1 37 1 3.9034 bmse001024 1 38 1 3.8968 bmse001024 1 39 1 3.8209 bmse001024 1 40 1 3.8147 bmse001024 1 41 1 3.8081 bmse001024 1 42 1 3.8003 bmse001024 1 43 1 3.7940 bmse001024 1 44 1 3.7874 bmse001024 1 45 1 3.7715 bmse001024 1 46 1 3.7570 bmse001024 1 47 1 3.7480 bmse001024 1 48 1 3.7353 bmse001024 1 49 1 3.7258 bmse001024 1 50 1 3.7127 bmse001024 1 51 1 3.6516 bmse001024 1 52 1 3.6374 bmse001024 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 bmse001024 _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 bmse001024 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 bmse001024 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001024 2 2 bmse001024 2 3 bmse001024 2 4 bmse001024 2 5 bmse001024 2 6 bmse001024 2 7 bmse001024 2 8 bmse001024 2 9 bmse001024 2 10 bmse001024 2 11 bmse001024 2 12 bmse001024 2 13 bmse001024 2 14 bmse001024 2 15 bmse001024 2 16 bmse001024 2 17 bmse001024 2 18 bmse001024 2 19 bmse001024 2 20 bmse001024 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 9.33 Height bmse001024 2 2 8.37 Height bmse001024 2 3 10.98 Height bmse001024 2 4 11.99 Height bmse001024 2 5 6.88 Height bmse001024 2 6 6.88 Height bmse001024 2 7 12.99 Height bmse001024 2 8 6.14 Height bmse001024 2 9 6.17 Height bmse001024 2 10 15.00 Height bmse001024 2 11 14.29 Height bmse001024 2 12 14.13 Height bmse001024 2 13 12.83 Height bmse001024 2 14 14.88 Height bmse001024 2 15 6.52 Height bmse001024 2 16 6.76 Height bmse001024 2 17 5.17 Height bmse001024 2 18 5.37 Height bmse001024 2 19 13.00 Height bmse001024 2 20 4.57 Height bmse001024 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 1 169.0148 bmse001024 2 2 1 154.5752 bmse001024 2 3 1 144.3294 bmse001024 2 4 1 105.3655 bmse001024 2 5 1 98.5852 bmse001024 2 6 1 98.5331 bmse001024 2 7 1 91.1541 bmse001024 2 8 1 85.9498 bmse001024 2 9 1 85.8769 bmse001024 2 10 1 76.5133 bmse001024 2 11 1 74.6716 bmse001024 2 12 1 72.3461 bmse001024 2 13 1 71.9984 bmse001024 2 14 1 71.7952 bmse001024 2 15 1 71.1176 bmse001024 2 16 1 71.0516 bmse001024 2 17 1 67.7078 bmse001024 2 18 1 67.6648 bmse001024 2 19 1 63.7287 bmse001024 2 20 1 60.1473 bmse001024 2 stop_ save_