data_bmse001019
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001019
_Entry.Title beta_alanine
_Entry.Version_type update
_Entry.Submission_date 2011-12-23
_Entry.Accession_date 2011-12-23
_Entry.Last_release_date 2013-03-06
_Entry.Original_release_date 2011-12-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.31
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE001019
_Entry.BMRB_internal_directory_name beta_alanine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse001019
stop_
loop_
_Entry_src.ID
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse001019
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 . . 2012-12-21 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse001019
2 . . 2013-03-06 2011-12-23 update BMRB 'Added PubChem SID 160963338 to database loop' bmse001019
3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001019
4 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001019
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse001019
_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. bmse001019 1
2 T. Barrett T. ? bmse001019 1
3 D. Benson D. A. bmse001019 1
4 S. Bryant S. H. bmse001019 1
5 K. Canese K. ? bmse001019 1
6 V. Chetvenin V. ? bmse001019 1
7 D. Church D. M. bmse001019 1
8 M. DiCuccio M. ? bmse001019 1
9 R. Edgar R. ? bmse001019 1
10 S. Federhen S. ? bmse001019 1
11 L. Geer L. Y. bmse001019 1
12 W. Helmberg W. ? bmse001019 1
13 Y. Kapustin Y. ? bmse001019 1
14 D. Kenton D. L. bmse001019 1
15 O. Khovayko O. ? bmse001019 1
16 D. Lipman D. J. bmse001019 1
17 T. Madden T. L. bmse001019 1
18 D. Maglott D. R. bmse001019 1
19 J. Ostell J. ? bmse001019 1
20 K. Pruitt K. D. bmse001019 1
21 G. Schuler G. D. bmse001019 1
22 L. Schriml L. M. bmse001019 1
23 E. Sequeira E. ? bmse001019 1
24 S. Sherry S. T. bmse001019 1
25 K. Sirotkin K. ? bmse001019 1
26 A. Souvorov A. ? bmse001019 1
27 G. Starchenko G. ? bmse001019 1
28 T. Suzek T. O. bmse001019 1
29 R. Tatusov R. ? bmse001019 1
30 T. Tatusova T. A. bmse001019 1
31 L. Bagner L. ? bmse001019 1
32 E. Yaschenko E. ? bmse001019 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse001019
_Assembly.ID 1
_Assembly.Name beta-Alanine
_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 beta_alanine 1 $beta_alanine yes native no no bmse001019 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_beta_alanine
_Entity.Sf_category entity
_Entity.Sf_framecode beta_alanine
_Entity.Entry_ID bmse001019
_Entity.ID 1
_Entity.Name beta-alanine
_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 bmse001019 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 bmse001019
_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 $beta_alanine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse001019 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 bmse001019
_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 $beta_alanine 'chemical synthesis' bmse001019 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 bmse001019
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name beta-Alanine
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H7 N O2'
_Chem_comp.Formula_weight 89.0931800000
_Chem_comp.Formula_mono_iso_wt_nat 89.0476784741
_Chem_comp.Formula_mono_iso_wt_13C 92.0577429875
_Chem_comp.Formula_mono_iso_wt_15N 90.0447133673
_Chem_comp.Formula_mono_iso_wt_13C_15N 93.0547778807
_Chem_comp.Image_file_name bmse001019.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001019.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
'beta-Aminopropionic acid' synonym bmse001019 1
'3-Aminopropanoic acid' synonym bmse001019 1
3-Aminopropanoate synonym bmse001019 1
'3-Aminopropionic acid' synonym bmse001019 1
3-Aminopropionsaeure synonym bmse001019 1
beta-Aminopropionsaeure synonym bmse001019 1
'Propanoic acid, 3-amino-' synonym bmse001019 1
2-Carboxyethylamine synonym bmse001019 1
'Alanine, beta-' synonym bmse001019 1
beta-Alanine synonym bmse001019 1
Abufene synonym bmse001019 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/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHI na na bmse001019 1
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHI ALATIS 3.003 bmse001019 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-aminopropanoic acid' IUPAC bmse001019 1
'3-aminopropanoic acid' IUPAC_TRADITIONAL bmse001019 1
'3-aminopropanoic acid' IUPAC_CAS bmse001019 1
'3-aminopropanoic acid' IUPAC_OPENEYE bmse001019 1
'3-aminopropanoic acid' IUPAC_SYSTEMATIC bmse001019 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C(CN)C(=O)O bmse001019 1
canonical C(CN)C(=O)O bmse001019 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
C3 C 3.4030 -0.0600 1 bmse001019 1
C1 C 4.2690 0.4400 2 bmse001019 1
O5 O 3.4030 -1.0600 3 bmse001019 1
O6 O 2.5369 0.4400 4 bmse001019 1
N4 N 6.0010 0.4400 5 bmse001019 1
C2 C 5.1350 -0.0600 6 bmse001019 1
H7 H 4.6675 0.9149 7 bmse001019 1
H8 H 3.8705 0.9149 8 bmse001019 1
H13 H 2.0000 0.1300 9 bmse001019 1
H11 H 6.5380 0.1300 10 bmse001019 1
H12 H 6.0010 1.0600 11 bmse001019 1
H9 H 4.7365 -0.5349 12 bmse001019 1
H10 H 5.5335 -0.5349 13 bmse001019 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C3 C1 BMRB bmse001019 1
C1 C2 BMRB bmse001019 1
O5 O3 BMRB bmse001019 1
O6 O4 BMRB bmse001019 1
N4 N5 BMRB bmse001019 1
C2 C6 BMRB bmse001019 1
H7 H7 BMRB bmse001019 1
H8 H8 BMRB bmse001019 1
H13 H9 BMRB bmse001019 1
H11 H10 BMRB bmse001019 1
H12 H11 BMRB bmse001019 1
H9 H12 BMRB bmse001019 1
H10 H13 BMRB bmse001019 1
C3 C3 ALATIS bmse001019 1
C1 C1 ALATIS bmse001019 1
O5 O5 ALATIS bmse001019 1
O6 O6 ALATIS bmse001019 1
N4 N4 ALATIS bmse001019 1
C2 C2 ALATIS bmse001019 1
H7 H7 ALATIS bmse001019 1
H8 H8 ALATIS bmse001019 1
H13 H13 ALATIS bmse001019 1
H11 H11 ALATIS bmse001019 1
H12 H12 ALATIS bmse001019 1
H9 H9 ALATIS bmse001019 1
H10 H10 ALATIS bmse001019 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 C3 C1 bmse001019 1
2 covalent DOUB C3 O5 bmse001019 1
3 covalent SING C3 O6 bmse001019 1
4 covalent SING C1 C2 bmse001019 1
5 covalent SING C1 H7 bmse001019 1
6 covalent SING C1 H8 bmse001019 1
7 covalent SING O6 H13 bmse001019 1
8 covalent SING N4 C2 bmse001019 1
9 covalent SING N4 H11 bmse001019 1
10 covalent SING N4 H12 bmse001019 1
11 covalent SING C2 H9 bmse001019 1
12 covalent SING C2 H10 bmse001019 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 160963338 sid beta-Alanine 'matching entry' bmse001019 1
no PubChem 85164985 sid beta-Alanine 'matching entry' bmse001019 1
no PubChem 151007 sid beta-Alanine 'matching entry' bmse001019 1
no PubChem 239 cid beta-Alanine 'matching entry' bmse001019 1
no PubChem 3399 sid beta-Alanine 'matching entry' bmse001019 1
no KEGG C00099 'compound ID' beta-Alanine 'matching entry' bmse001019 1
no 'CAS Registry' 107-95-9 'registry number' beta-Alanine 'matching entry' bmse001019 1
no 'CAS Registry' 16690-93-0 'registry number' beta-Alanine 'matching entry' bmse001019 1
no 'CAS Registry' 36321-40-1 'registry number' beta-Alanine 'matching entry' bmse001019 1
no 'CAS Registry' 39748-53-3 'registry number' beta-Alanine 'matching entry' bmse001019 1
no 'CAS Registry' 87867-95-6 'registry number' beta-Alanine 'matching entry' bmse001019 1
no CHEBI 16958 ? beta-Alanine 'matching entry' bmse001019 1
no NSC 7603 ? beta-Alanine 'matching entry' bmse001019 1
no 'FEMA No.' 3252 ? beta-Alanine 'matching entry' bmse001019 1
no EINECS 203-536-5 ? beta-Alanine 'matching entry' bmse001019 1
no PDB BAL 'Chemical Component' beta-Alanine 'matching entry' bmse001019 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 bmse001019 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001019
_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 beta-alanine 'natural abundance' 1 $beta_alanine Solute 20 mM sigma/aldrich beta-alanine bmse001019 1
2 D2O ? ? ? Solvent 100 % ? ? bmse001019 1
3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse001019 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse001019 1
5 DSS ? ? ? Reference 500 uM ? ? bmse001019 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 bmse001019
_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 bmse001019 1
temperature 298 K bmse001019 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse001019
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse001019 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse001019 1
Processing bmse001019 1
'Data analysis' bmse001019 1
'Peak picking' bmse001019 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse001019
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse001019
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Diameter 5
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse001019 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse001019
_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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001019 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001019 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001019 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse001019 1
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse001019 1
1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse001019 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001019 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001019 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001019 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse001019 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse001019 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse001019 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 bmse001019
_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 bmse001019 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001019 1
stop_
save_