data_bmse001029
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001029
_Entry.Title 4_chlorobenzaldehyde
_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/BMSE001029
_Entry.BMRB_internal_directory_name 4_chlorobenzaldehyde
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse001029
2 Mark Anderson E. bmse001029
3 John Markley L. bmse001029
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 bmse001029
2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001029
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' bmse001029
2 2013-03-06 2010-01-12 update BMRB 'Added PubChem SID 160963348 to database loop' bmse001029
3 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001029
4 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001029
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse001029
_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. bmse001029 1
2 T. Barrett T. ? bmse001029 1
3 D. Benson D. A. bmse001029 1
4 S. Bryant S. H. bmse001029 1
5 K. Canese K. ? bmse001029 1
6 V. Chetvenin V. ? bmse001029 1
7 D. Church D. M. bmse001029 1
8 M. DiCuccio M. ? bmse001029 1
9 R. Edgar R. ? bmse001029 1
10 S. Federhen S. ? bmse001029 1
11 L. Geer L. Y. bmse001029 1
12 W. Helmberg W. ? bmse001029 1
13 Y. Kapustin Y. ? bmse001029 1
14 D. Kenton D. L. bmse001029 1
15 O. Khovayko O. ? bmse001029 1
16 D. Lipman D. J. bmse001029 1
17 T. Madden T. L. bmse001029 1
18 D. Maglott D. R. bmse001029 1
19 J. Ostell J. ? bmse001029 1
20 K. Pruitt K. D. bmse001029 1
21 G. Schuler G. D. bmse001029 1
22 L. Schriml L. M. bmse001029 1
23 E. Sequeira E. ? bmse001029 1
24 S. Sherry S. T. bmse001029 1
25 K. Sirotkin K. ? bmse001029 1
26 A. Souvorov A. ? bmse001029 1
27 G. Starchenko G. ? bmse001029 1
28 T. Suzek T. O. bmse001029 1
29 R. Tatusov R. ? bmse001029 1
30 T. Tatusova T. A. bmse001029 1
31 L. Bagner L. ? bmse001029 1
32 E. Yaschenko E. ? bmse001029 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse001029
_Assembly.ID 1
_Assembly.Name 4-chlorobenzaldehyde
_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 4-chlorobenzaldehyde 1 $4-chlorobenzaldehyde yes native no no bmse001029 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_4-chlorobenzaldehyde
_Entity.Sf_category entity
_Entity.Sf_framecode 4-chlorobenzaldehyde
_Entity.Entry_ID bmse001029
_Entity.ID 1
_Entity.Name 4-chlorobenzaldehyde
_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 bmse001029 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 bmse001029
_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 $4-chlorobenzaldehyde 'not applicable' bmse001029 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 bmse001029
_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 $4-chlorobenzaldehyde 'chemical synthesis' bmse001029 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 bmse001029
_Chem_comp.ID 1
_Chem_comp.Name 4-chlorobenzaldehyde
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse001029
_Chem_comp.InChI_code InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C7 H5 O Cl'
_Chem_comp.Formula_weight 140.567
_Chem_comp.Formula_mono_iso_wt_nat 140.0028924926
_Chem_comp.Formula_mono_iso_wt_13C 147.0263763572
_Chem_comp.Formula_mono_iso_wt_15N 140.0028924926
_Chem_comp.Formula_mono_iso_wt_13C_15N 147.0263763572
_Chem_comp.Image_file_name bmse001029.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001029.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
4-chlorobenzaldehyde synonym bmse001029 1
p-Chlorobenzaldehyde synonym bmse001029 1
4-Chlorobenzenaldehyde synonym bmse001029 1
4-Chlorobenzaldehyde synonym bmse001029 1
p-Chlorobenzenecarboxaldehyde synonym bmse001029 1
'Benzaldehyde, 4-chloro-' synonym bmse001029 1
'Benzaldehyde, p-chloro-' synonym bmse001029 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/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H INCHI na na bmse001029 1
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H INCHI ALATIS 3.003 bmse001029 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
4-chlorobenzaldehyde PUBCHEM_IUPAC_NAME bmse001029 1
4-chlorobenzaldehyde PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001029 1
4-chlorobenzaldehyde PUBCHEM_IUPAC_OPENEYE_NAME bmse001029 1
4-chlorobenzaldehyde PUBCHEM_IUPAC_CAS_NAME bmse001029 1
4-chloranylbenzaldehyde PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001029 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1=CC(=CC=C1C=O)Cl bmse001029 1
isomeric C1=CC(=CC=C1C=O)Cl bmse001029 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
Cl8 Cl 2.8660 -2.2500 1 bmse001029 1
O9 O 3.7320 2.2500 2 bmse001029 1
C6 C 2.8660 0.7500 3 bmse001029 1
C1 C 2.0000 0.2500 4 bmse001029 1
C2 C 3.7320 0.2500 5 bmse001029 1
C3 C 2.0000 -0.7500 6 bmse001029 1
C4 C 3.7320 -0.7500 7 bmse001029 1
C7 C 2.8660 -1.2500 8 bmse001029 1
C5 C 2.8660 1.7500 9 bmse001029 1
H10 H 1.4631 0.5600 10 bmse001029 1
H11 H 4.2690 0.5600 11 bmse001029 1
H12 H 1.4631 -1.0600 12 bmse001029 1
H13 H 4.2690 -1.0600 13 bmse001029 1
H14 H 2.3291 2.0600 14 bmse001029 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
Cl8 Cl1 BMRB bmse001029 1
O9 O2 BMRB bmse001029 1
C6 C3 BMRB bmse001029 1
C1 C4 BMRB bmse001029 1
C2 C5 BMRB bmse001029 1
C3 C6 BMRB bmse001029 1
C4 C7 BMRB bmse001029 1
C7 C8 BMRB bmse001029 1
C5 C9 BMRB bmse001029 1
H10 H10 BMRB bmse001029 1
H11 H11 BMRB bmse001029 1
H12 H12 BMRB bmse001029 1
H13 H13 BMRB bmse001029 1
H14 H14 BMRB bmse001029 1
Cl8 Cl8 ALATIS bmse001029 1
O9 O9 ALATIS bmse001029 1
C6 C6 ALATIS bmse001029 1
C1 C1 ALATIS bmse001029 1
C2 C2 ALATIS bmse001029 1
C3 C3 ALATIS bmse001029 1
C4 C4 ALATIS bmse001029 1
C7 C7 ALATIS bmse001029 1
C5 C5 ALATIS bmse001029 1
H10 H10 ALATIS bmse001029 1
H11 H11 ALATIS bmse001029 1
H12 H12 ALATIS bmse001029 1
H13 H13 ALATIS bmse001029 1
H14 H14 ALATIS bmse001029 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 Cl8 C7 bmse001029 1
2 covalent DOUB O9 C5 bmse001029 1
3 covalent DOUB C6 C1 bmse001029 1
4 covalent SING C6 C2 bmse001029 1
5 covalent SING C6 C5 bmse001029 1
6 covalent SING C1 C3 bmse001029 1
7 covalent SING C1 H10 bmse001029 1
8 covalent DOUB C2 C4 bmse001029 1
9 covalent SING C2 H11 bmse001029 1
10 covalent DOUB C3 C7 bmse001029 1
11 covalent SING C3 H12 bmse001029 1
12 covalent SING C4 C7 bmse001029 1
13 covalent SING C4 H13 bmse001029 1
14 covalent SING C5 H14 bmse001029 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 160963348 sid 4-chlorobenzaldehyde 'matching entry' bmse001029 1
yes PubChem 7726 cid 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no PubChem 48422543 sid 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no PubChem 134970671 sid 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no PubChem 8874 sid 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no PubChem 142291536 sid 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no 'CAS Registry' 104-88-1 'registry number' 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no 'EPA DSSTox' 30393 ? 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no EINECS 203-247-4 ? 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no CCRIS 857 ? 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no KEGG C06648 'compound ID' 4-chlorobenzaldehyde 'matching entry' bmse001029 1
no ChemIDplus 0000104881 ? 4-chlorobenzaldehyde 'matching entry' bmse001029 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 bmse001029 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001029
_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 4-chlorobenzaldehyde 'natural abundance' 1 $4-chlorobenzaldehyde Solute 100 mM sigma 4-chlorobenzaldehyde bmse001029 1
2 benzene ? ? ? Solvent 100 % ? ? bmse001029 1
3 TMS ? ? ? Reference 0.05 mM ? ? bmse001029 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 bmse001029
_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 bmse001029 1
temperature 298 K bmse001029 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse001029
_Software.ID 1
_Software.Name TopSpin
_Software.Version 3.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse001029 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse001029 1
Processing bmse001029 1
'Data analysis' bmse001029 1
'Peak picking' bmse001029 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 bmse001029
_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 bmse001029
_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 bmse001029 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse001029 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' bmse001029 1
1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001029 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001029 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001029 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001029 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001029 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001029 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001029 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001029 1
8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001029 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 bmse001029
_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 bmse001029 1
C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001029 1
stop_
save_