data_bmse000747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000747 _Entry.Title metrizamide _Entry.Version_type original _Entry.Submission_date 2010-05-19 _Entry.Accession_date 2010-06-04 _Entry.Last_release_date 2010-06-04 _Entry.Original_release_date 2010-06-04 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000747 _Entry.BMRB_internal_directory_name metrizamide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000747 2 Mark Anderson E. bmse000747 3 John Markley L. bmse000747 4 Ravi Rapolu ? bmse000747 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000747 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-06-04 2010-06-04 original BMRB 'Original spectra from MMC' bmse000747 2 2010-08-06 2010-07-28 update Author '1H_13C_HSQC data updated' bmse000747 3 2010-10-08 2010-10-08 update BMRB 'Removed empty loops for database compliance' bmse000747 4 2010-10-12 2010-10-12 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000747 5 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000747 6 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000747 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000747 _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. bmse000747 1 2 T. Barrett T. ? bmse000747 1 3 D. Benson D. A. bmse000747 1 4 S. Bryant S. H. bmse000747 1 5 K. Canese K. ? bmse000747 1 6 V. Chetvenin V. ? bmse000747 1 7 D. Church D. M. bmse000747 1 8 M. DiCuccio M. ? bmse000747 1 9 R. Edgar R. ? bmse000747 1 10 S. Federhen S. ? bmse000747 1 11 L. Geer L. Y. bmse000747 1 12 W. Helmberg W. ? bmse000747 1 13 Y. Kapustin Y. ? bmse000747 1 14 D. Kenton D. L. bmse000747 1 15 O. Khovayko O. ? bmse000747 1 16 D. Lipman D. J. bmse000747 1 17 T. Madden T. L. bmse000747 1 18 D. Maglott D. R. bmse000747 1 19 J. Ostell J. ? bmse000747 1 20 K. Pruitt K. D. bmse000747 1 21 G. Schuler G. D. bmse000747 1 22 L. Schriml L. M. bmse000747 1 23 E. Sequeira E. ? bmse000747 1 24 S. Sherry S. T. bmse000747 1 25 K. Sirotkin K. ? bmse000747 1 26 A. Souvorov A. ? bmse000747 1 27 G. Starchenko G. ? bmse000747 1 28 T. Suzek T. O. bmse000747 1 29 R. Tatusov R. ? bmse000747 1 30 T. Tatusova T. A. bmse000747 1 31 L. Bagner L. ? bmse000747 1 32 E. Yaschenko E. ? bmse000747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000747 _Assembly.ID 1 _Assembly.Name Metrizamide _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 Metrizamide 1 $Metrizamide yes native no no bmse000747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Metrizamide _Entity.Sf_category entity _Entity.Sf_framecode Metrizamide _Entity.Entry_ID bmse000747 _Entity.ID 1 _Entity.Name Metrizamide _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 bmse000747 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 bmse000747 _Chem_comp.ID 1 _Chem_comp.Name Metrizamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000747 _Chem_comp.InChI_code InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1 _Chem_comp.Formula 'C18 H22 N3 O8 I3' _Chem_comp.Formula_weight 789.09599 _Chem_comp.Formula_mono_iso_wt_nat 746.844871683 _Chem_comp.Formula_mono_iso_wt_13C 764.9052587634 _Chem_comp.Formula_mono_iso_wt_15N 791.8451983782 _Chem_comp.Formula_mono_iso_wt_13C_15N 809.9055854586 _Chem_comp.Image_file_name bmse000747.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000747.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 Amipaque synonym bmse000747 1 ; 2-[({3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodophenyl}carbonyl)amino]-2-deoxy-D-glucopyranose ; synonym bmse000747 1 Metrizamide synonym bmse000747 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/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1 ; INCHI na na bmse000747 1 InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1 INCHI ALATIS 3.003 bmse000747 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 ; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide ; PUBCHEM_IUPAC_NAME bmse000747 1 ; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]benzamide ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000747 1 ; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]benzamide ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000747 1 ; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]benzamide ; PUBCHEM_IUPAC_CAS_NAME bmse000747 1 ; 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000747 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I bmse000747 1 Isomeric CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I bmse000747 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 I20 I 6.3301 -1.5600 1 bmse000747 1 I19 I 2.8660 -1.5600 2 bmse000747 1 I21 I 4.5981 -4.5600 3 bmse000747 1 O32 O 4.5981 2.4400 4 bmse000747 1 O29 O 7.1962 0.9400 5 bmse000747 1 O28 O 7.1962 2.9400 6 bmse000747 1 O31 O 3.7320 0.9400 7 bmse000747 1 O25 O 4.5981 4.4400 8 bmse000747 1 O30 O 3.7320 -0.0600 9 bmse000747 1 O27 O 5.4641 -5.0600 10 bmse000747 1 O26 O 3.7320 -5.0600 11 bmse000747 1 N23 N 5.4641 -0.0600 12 bmse000747 1 N24 N 6.3301 -3.5600 13 bmse000747 1 N22 N 2.8660 -3.5600 14 bmse000747 1 C13 C 5.4641 0.9400 15 bmse000747 1 C16 C 6.3301 1.4400 16 bmse000747 1 C15 C 6.3301 2.4400 17 bmse000747 1 C7 C 5.4641 2.9400 18 bmse000747 1 C18 C 4.5981 1.4400 19 bmse000747 1 C4 C 5.4641 3.9400 20 bmse000747 1 C17 C 4.5981 -0.5600 21 bmse000747 1 C8 C 4.5981 -1.5600 22 bmse000747 1 C10 C 5.4641 -2.0600 23 bmse000747 1 C9 C 3.7320 -2.0600 24 bmse000747 1 C14 C 5.4641 -3.0600 25 bmse000747 1 C12 C 3.7320 -3.0600 26 bmse000747 1 C11 C 4.5981 -3.5600 27 bmse000747 1 C3 C 7.1962 -3.0600 28 bmse000747 1 C6 C 6.3301 -4.5600 29 bmse000747 1 C5 C 2.8660 -4.5600 30 bmse000747 1 C2 C 7.1962 -5.0600 31 bmse000747 1 C1 C 2.0000 -5.0600 32 bmse000747 1 H45 H 6.0010 0.6300 33 bmse000747 1 H47 H 6.8671 1.7500 34 bmse000747 1 H46 H 6.8671 2.1300 35 bmse000747 1 H44 H 4.9272 3.2500 36 bmse000747 1 H48 H 4.0611 1.7500 37 bmse000747 1 H50 H 6.0010 -0.3700 38 bmse000747 1 H42 H 6.0747 3.8323 39 bmse000747 1 H43 H 5.6762 4.5226 40 bmse000747 1 H53 H 7.7331 1.2500 41 bmse000747 1 H52 H 7.1962 3.5600 42 bmse000747 1 H54 H 3.1951 1.2500 43 bmse000747 1 H51 H 4.5981 5.0600 44 bmse000747 1 H49 H 2.3291 -3.2500 45 bmse000747 1 H39 H 7.5062 -3.5969 46 bmse000747 1 H41 H 7.7331 -2.7500 47 bmse000747 1 H40 H 6.8862 -2.5231 48 bmse000747 1 H38 H 6.8862 -5.5969 49 bmse000747 1 H37 H 7.7331 -5.3700 50 bmse000747 1 H36 H 7.5062 -4.5231 51 bmse000747 1 H33 H 1.6900 -4.5231 52 bmse000747 1 H34 H 1.4631 -5.3700 53 bmse000747 1 H35 H 2.3100 -5.5969 54 bmse000747 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID I20 I1 BMRB bmse000747 1 I19 I2 BMRB bmse000747 1 I21 I3 BMRB bmse000747 1 O32 O4 BMRB bmse000747 1 O29 O5 BMRB bmse000747 1 O28 O6 BMRB bmse000747 1 O31 O7 BMRB bmse000747 1 O25 O8 BMRB bmse000747 1 O30 O9 BMRB bmse000747 1 O27 O10 BMRB bmse000747 1 O26 O11 BMRB bmse000747 1 N23 N12 BMRB bmse000747 1 N24 N13 BMRB bmse000747 1 N22 N14 BMRB bmse000747 1 C13 C15 BMRB bmse000747 1 C16 C16 BMRB bmse000747 1 C15 C17 BMRB bmse000747 1 C7 C18 BMRB bmse000747 1 C18 C19 BMRB bmse000747 1 C4 C20 BMRB bmse000747 1 C17 C21 BMRB bmse000747 1 C8 C22 BMRB bmse000747 1 C10 C23 BMRB bmse000747 1 C9 C24 BMRB bmse000747 1 C14 C25 BMRB bmse000747 1 C12 C26 BMRB bmse000747 1 C11 C27 BMRB bmse000747 1 C3 C28 BMRB bmse000747 1 C6 C29 BMRB bmse000747 1 C5 C30 BMRB bmse000747 1 C2 C31 BMRB bmse000747 1 C1 C32 BMRB bmse000747 1 H45 H33 BMRB bmse000747 1 H47 H34 BMRB bmse000747 1 H46 H35 BMRB bmse000747 1 H44 H36 BMRB bmse000747 1 H48 H37 BMRB bmse000747 1 H50 H38 BMRB bmse000747 1 H42 H39 BMRB bmse000747 1 H43 H40 BMRB bmse000747 1 H53 H41 BMRB bmse000747 1 H52 H42 BMRB bmse000747 1 H54 H43 BMRB bmse000747 1 H51 H44 BMRB bmse000747 1 H49 H45 BMRB bmse000747 1 H39 H46 BMRB bmse000747 1 H41 H47 BMRB bmse000747 1 H40 H48 BMRB bmse000747 1 H38 H49 BMRB bmse000747 1 H37 H50 BMRB bmse000747 1 H36 H51 BMRB bmse000747 1 H33 H52 BMRB bmse000747 1 H34 H53 BMRB bmse000747 1 H35 H54 BMRB bmse000747 1 I20 I20 ALATIS bmse000747 1 I19 I19 ALATIS bmse000747 1 I21 I21 ALATIS bmse000747 1 O32 O32 ALATIS bmse000747 1 O29 O29 ALATIS bmse000747 1 O28 O28 ALATIS bmse000747 1 O31 O31 ALATIS bmse000747 1 O25 O25 ALATIS bmse000747 1 O30 O30 ALATIS bmse000747 1 O27 O27 ALATIS bmse000747 1 O26 O26 ALATIS bmse000747 1 N23 N23 ALATIS bmse000747 1 N24 N24 ALATIS bmse000747 1 N22 N22 ALATIS bmse000747 1 C13 C13 ALATIS bmse000747 1 C16 C16 ALATIS bmse000747 1 C15 C15 ALATIS bmse000747 1 C7 C7 ALATIS bmse000747 1 C18 C18 ALATIS bmse000747 1 C4 C4 ALATIS bmse000747 1 C17 C17 ALATIS bmse000747 1 C8 C8 ALATIS bmse000747 1 C10 C10 ALATIS bmse000747 1 C9 C9 ALATIS bmse000747 1 C14 C14 ALATIS bmse000747 1 C12 C12 ALATIS bmse000747 1 C11 C11 ALATIS bmse000747 1 C3 C3 ALATIS bmse000747 1 C6 C6 ALATIS bmse000747 1 C5 C5 ALATIS bmse000747 1 C2 C2 ALATIS bmse000747 1 C1 C1 ALATIS bmse000747 1 H45 H45 ALATIS bmse000747 1 H47 H47 ALATIS bmse000747 1 H46 H46 ALATIS bmse000747 1 H44 H44 ALATIS bmse000747 1 H48 H48 ALATIS bmse000747 1 H50 H50 ALATIS bmse000747 1 H42 H42 ALATIS bmse000747 1 H43 H43 ALATIS bmse000747 1 H53 H53 ALATIS bmse000747 1 H52 H52 ALATIS bmse000747 1 H54 H54 ALATIS bmse000747 1 H51 H51 ALATIS bmse000747 1 H49 H49 ALATIS bmse000747 1 H39 H39 ALATIS bmse000747 1 H41 H41 ALATIS bmse000747 1 H40 H40 ALATIS bmse000747 1 H38 H38 ALATIS bmse000747 1 H37 H37 ALATIS bmse000747 1 H36 H36 ALATIS bmse000747 1 H33 H33 ALATIS bmse000747 1 H34 H34 ALATIS bmse000747 1 H35 H35 ALATIS bmse000747 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 I20 C10 bmse000747 1 2 covalent SING I19 C9 bmse000747 1 3 covalent SING I21 C11 bmse000747 1 4 covalent SING O32 C7 bmse000747 1 5 covalent SING O32 C18 bmse000747 1 6 covalent SING C16 O29 bmse000747 1 7 covalent SING O29 H53 bmse000747 1 8 covalent SING C15 O28 bmse000747 1 9 covalent SING O28 H52 bmse000747 1 10 covalent SING O31 C18 bmse000747 1 11 covalent SING O31 H54 bmse000747 1 12 covalent SING O25 C4 bmse000747 1 13 covalent SING O25 H51 bmse000747 1 14 covalent DOUB O30 C17 bmse000747 1 15 covalent DOUB O27 C6 bmse000747 1 16 covalent DOUB O26 C5 bmse000747 1 17 covalent SING C13 N23 bmse000747 1 18 covalent SING N23 C17 bmse000747 1 19 covalent SING N23 H50 bmse000747 1 20 covalent SING N24 C14 bmse000747 1 21 covalent SING N24 C3 bmse000747 1 22 covalent SING N24 C6 bmse000747 1 23 covalent SING N22 C12 bmse000747 1 24 covalent SING N22 C5 bmse000747 1 25 covalent SING N22 H49 bmse000747 1 26 covalent SING C13 C16 bmse000747 1 27 covalent SING C13 C18 bmse000747 1 28 covalent SING C13 H45 bmse000747 1 29 covalent SING C16 C15 bmse000747 1 30 covalent SING C16 H47 bmse000747 1 31 covalent SING C15 C7 bmse000747 1 32 covalent SING C15 H46 bmse000747 1 33 covalent SING C7 C4 bmse000747 1 34 covalent SING C7 H44 bmse000747 1 35 covalent SING C18 H48 bmse000747 1 36 covalent SING C4 H42 bmse000747 1 37 covalent SING C4 H43 bmse000747 1 38 covalent SING C17 C8 bmse000747 1 39 covalent SING C8 C10 bmse000747 1 40 covalent DOUB C8 C9 bmse000747 1 41 covalent DOUB C10 C14 bmse000747 1 42 covalent SING C9 C12 bmse000747 1 43 covalent SING C14 C11 bmse000747 1 44 covalent DOUB C12 C11 bmse000747 1 45 covalent SING C3 H39 bmse000747 1 46 covalent SING C3 H41 bmse000747 1 47 covalent SING C3 H40 bmse000747 1 48 covalent SING C6 C2 bmse000747 1 49 covalent SING C5 C1 bmse000747 1 50 covalent SING C2 H38 bmse000747 1 51 covalent SING C2 H37 bmse000747 1 52 covalent SING C2 H36 bmse000747 1 53 covalent SING C1 H33 bmse000747 1 54 covalent SING C1 H34 bmse000747 1 55 covalent SING C1 H35 bmse000747 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 yes PubChem 443944 cid Metrizamide 'matching entry' bmse000747 1 yes CAS 31112-62-6 ? Metrizamide 'matching entry' bmse000747 1 yes MMCD cq_09172 ? Metrizamide 'matching entry' bmse000747 1 no PubChem 87256593 sid Metrizamide 'matching entry' bmse000747 1 no PubChem 48416269 sid Metrizamide 'matching entry' bmse000747 1 no PubChem 7848374 sid Metrizamide 'matching entry' bmse000747 1 no 'CAS Registry' 31112-62-6 'registry number' Metrizamide 'matching entry' bmse000747 1 no ChEBI CHEBI:553512 ? Metrizamide 'matching entry' bmse000747 1 no 'EPA DSSTox' 23310 ? Metrizamide 'matching entry' bmse000747 1 no KEGG D01311 'compound ID' Metrizamide 'matching entry' bmse000747 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 bmse000747 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000747 _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 Metrizamide 'natural abundance' 1 $Metrizamide Solute 100 mM sigma/aldrich metrizamide bmse000747 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000747 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000747 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000747 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000747 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 bmse000747 _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 bmse000747 1 temperature 298 K bmse000747 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000747 _Software.ID 1 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000747 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000747 1 'Peak picking' bmse000747 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000747 _Software.ID 2 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000747 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000747 2 Processing bmse000747 2 'Data analysis' bmse000747 2 'Peak picking' bmse000747 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000747 _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 bmse000747 _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 bmse000747 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000747 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' bmse000747 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000747 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000747 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000747 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 bmse000747 _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 bmse000747 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000747 1 stop_ save_