data_bmse001030 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001030 _Entry.Title chlorobenzene _Entry.Version_type update _Entry.Submission_date 2010-01-12 _Entry.Accession_date 2013-02-25 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-02-26 _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.DOI 10.13018/BMSE001030 _Entry.BMRB_internal_directory_name chlorobenzene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse001030 2 Mark Anderson E. bmse001030 3 John Markley L. bmse001030 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 bmse001030 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001030 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-02-26 2010-01-12 original BMRB 'Original spectra from BMRB' bmse001030 2 2013-03-06 2010-01-12 update BMRB 'Added PubChem SID 160963349 to database loop' bmse001030 3 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001030 4 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001030 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001030 _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. bmse001030 1 2 T. Barrett T. ? bmse001030 1 3 D. Benson D. A. bmse001030 1 4 S. Bryant S. H. bmse001030 1 5 K. Canese K. ? bmse001030 1 6 V. Chetvenin V. ? bmse001030 1 7 D. Church D. M. bmse001030 1 8 M. DiCuccio M. ? bmse001030 1 9 R. Edgar R. ? bmse001030 1 10 S. Federhen S. ? bmse001030 1 11 L. Geer L. Y. bmse001030 1 12 W. Helmberg W. ? bmse001030 1 13 Y. Kapustin Y. ? bmse001030 1 14 D. Kenton D. L. bmse001030 1 15 O. Khovayko O. ? bmse001030 1 16 D. Lipman D. J. bmse001030 1 17 T. Madden T. L. bmse001030 1 18 D. Maglott D. R. bmse001030 1 19 J. Ostell J. ? bmse001030 1 20 K. Pruitt K. D. bmse001030 1 21 G. Schuler G. D. bmse001030 1 22 L. Schriml L. M. bmse001030 1 23 E. Sequeira E. ? bmse001030 1 24 S. Sherry S. T. bmse001030 1 25 K. Sirotkin K. ? bmse001030 1 26 A. Souvorov A. ? bmse001030 1 27 G. Starchenko G. ? bmse001030 1 28 T. Suzek T. O. bmse001030 1 29 R. Tatusov R. ? bmse001030 1 30 T. Tatusova T. A. bmse001030 1 31 L. Bagner L. ? bmse001030 1 32 E. Yaschenko E. ? bmse001030 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001030 _Assembly.ID 1 _Assembly.Name chlorobenzene _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 chlorobenzene 1 $chlorobenzene yes native no no bmse001030 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_chlorobenzene _Entity.Sf_category entity _Entity.Sf_framecode chlorobenzene _Entity.Entry_ID bmse001030 _Entity.ID 1 _Entity.Name chlorobenzene _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 bmse001030 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 bmse001030 _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 $chlorobenzene 'not applicable' bmse001030 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 bmse001030 _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 $chlorobenzene 'chemical synthesis' bmse001030 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 bmse001030 _Chem_comp.ID 1 _Chem_comp.Name chlorobenzene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001030 _Chem_comp.InChI_code InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H5 Cl' _Chem_comp.Formula_weight 112.5569 _Chem_comp.Formula_mono_iso_wt_nat 112.0079778705 _Chem_comp.Formula_mono_iso_wt_13C 118.0281068973 _Chem_comp.Formula_mono_iso_wt_15N 112.0079778705 _Chem_comp.Formula_mono_iso_wt_13C_15N 118.0281068973 _Chem_comp.Image_file_name bmse001030.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001030.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 chlorobenzene synonym bmse001030 1 'Phenyl chloride' synonym bmse001030 1 'benzene, chloro-' synonym bmse001030 1 chlorobenzene synonym bmse001030 1 Monochlorbenzol synonym bmse001030 1 'Benzene chloride' synonym bmse001030 1 PhCl synonym bmse001030 1 Chlorobenzene synonym bmse001030 1 'Benzene, chloro-' synonym bmse001030 1 Monochlorobenzene synonym bmse001030 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/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H INCHI na na bmse001030 1 InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H INCHI ALATIS 3.003 bmse001030 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 chlorobenzene PUBCHEM_IUPAC_NAME bmse001030 1 chlorobenzene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001030 1 chlorobenzene PUBCHEM_IUPAC_OPENEYE_NAME bmse001030 1 chlorobenzene PUBCHEM_IUPAC_CAS_NAME bmse001030 1 chloranylbenzene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001030 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)Cl bmse001030 1 isomeric C1=CC=C(C=C1)Cl bmse001030 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 Cl7 Cl 2.8660 1.5000 1 bmse001030 1 C6 C 2.8660 0.5000 2 bmse001030 1 C4 C 2.0000 0.0000 3 bmse001030 1 C5 C 3.7320 0.0000 4 bmse001030 1 C2 C 2.0000 -1.0000 5 bmse001030 1 C3 C 3.7320 -1.0000 6 bmse001030 1 C1 C 2.8660 -1.5000 7 bmse001030 1 H11 H 1.4631 0.3100 8 bmse001030 1 H12 H 4.2690 0.3100 9 bmse001030 1 H9 H 1.4631 -1.3100 10 bmse001030 1 H10 H 4.2690 -1.3100 11 bmse001030 1 H8 H 2.8660 -2.1200 12 bmse001030 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl7 Cl1 BMRB bmse001030 1 C6 C2 BMRB bmse001030 1 C4 C3 BMRB bmse001030 1 C5 C4 BMRB bmse001030 1 C2 C5 BMRB bmse001030 1 C3 C6 BMRB bmse001030 1 C1 C7 BMRB bmse001030 1 H11 H8 BMRB bmse001030 1 H12 H9 BMRB bmse001030 1 H9 H10 BMRB bmse001030 1 H10 H11 BMRB bmse001030 1 H8 H12 BMRB bmse001030 1 Cl7 Cl7 ALATIS bmse001030 1 C6 C6 ALATIS bmse001030 1 C4 C4 ALATIS bmse001030 1 C5 C5 ALATIS bmse001030 1 C2 C2 ALATIS bmse001030 1 C3 C3 ALATIS bmse001030 1 C1 C1 ALATIS bmse001030 1 H11 H11 ALATIS bmse001030 1 H12 H12 ALATIS bmse001030 1 H9 H9 ALATIS bmse001030 1 H10 H10 ALATIS bmse001030 1 H8 H8 ALATIS bmse001030 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 Cl7 C6 bmse001030 1 2 covalent DOUB C6 C4 bmse001030 1 3 covalent SING C6 C5 bmse001030 1 4 covalent SING C4 C2 bmse001030 1 5 covalent SING C4 H11 bmse001030 1 6 covalent DOUB C5 C3 bmse001030 1 7 covalent SING C5 H12 bmse001030 1 8 covalent DOUB C2 C1 bmse001030 1 9 covalent SING C2 H9 bmse001030 1 10 covalent SING C3 C1 bmse001030 1 11 covalent SING C3 H10 bmse001030 1 12 covalent SING C1 H8 bmse001030 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 160963349 sid chlorobenzene 'matching entry' bmse001030 1 yes PubChem 7964 cid chlorobenzene 'matching entry' bmse001030 1 no PubChem 8144398 sid chlorobenzene 'matching entry' bmse001030 1 no PubChem 840531 sid chlorobenzene 'matching entry' bmse001030 1 no PubChem 9203 sid chlorobenzene 'matching entry' bmse001030 1 no PubChem 10390891 sid chlorobenzene 'matching entry' bmse001030 1 no 'CAS Registry' 108-90-7 'registry number' chlorobenzene 'matching entry' bmse001030 1 no ChEBI CHEBI:28097 ? chlorobenzene 'matching entry' bmse001030 1 no KEGG C06990 'compound ID' chlorobenzene 'matching entry' bmse001030 1 no NMRShiftDB 20036224 ? chlorobenzene 'matching entry' bmse001030 1 no NIST 3700541277 ? chlorobenzene 'matching entry' bmse001030 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 bmse001030 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001030 _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 chlorobenzene 'natural abundance' 1 $chlorobenzene Solute 100 mM sigma chlorobenzene bmse001030 1 2 benzene ? ? ? Solvent 100 % ? ? bmse001030 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse001030 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 bmse001030 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse001030 1 temperature 298 K bmse001030 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001030 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001030 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001030 1 Processing bmse001030 1 'Data analysis' bmse001030 1 'Peak picking' bmse001030 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse001030 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001030 _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_400 bmse001030 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001030 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' bmse001030 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001030 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001030 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001030 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001030 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001030 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001030 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001030 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001030 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001030 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 bmse001030 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001030 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001030 1 stop_ save_