data_bmse000880
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000880
_Entry.Title undecanedioic_acid
_Entry.Version_type update
_Entry.Submission_date 2011-11-23
_Entry.Accession_date 2011-11-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-11-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1.1.7
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000880
_Entry.BMRB_internal_directory_name undecanedioic_acid
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000880
2 Mark Anderson E. bmse000880
3 John Markley L. bmse000880
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 bmse000880
2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000880
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 . . 2011-11-23 2011-11-23 original BMRB 'Original spectra from BMRB' bmse000880
2 . . 2011-12-14 2011-11-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000880
3 . . 2011-12-16 2011-11-23 update BMRB 'Standardized solvent' bmse000880
4 . . 2012-09-13 2011-11-23 update BMRB 'Added PubChem SID 134228447 to database loop' bmse000880
5 . . 2012-10-17 2011-11-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000880
6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000880
7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000880
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000880
_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. bmse000880 1
2 T. Barrett T. ? bmse000880 1
3 D. Benson D. A. bmse000880 1
4 S. Bryant S. H. bmse000880 1
5 K. Canese K. ? bmse000880 1
6 V. Chetvenin V. ? bmse000880 1
7 D. Church D. M. bmse000880 1
8 M. DiCuccio M. ? bmse000880 1
9 R. Edgar R. ? bmse000880 1
10 S. Federhen S. ? bmse000880 1
11 L. Geer L. Y. bmse000880 1
12 W. Helmberg W. ? bmse000880 1
13 Y. Kapustin Y. ? bmse000880 1
14 D. Kenton D. L. bmse000880 1
15 O. Khovayko O. ? bmse000880 1
16 D. Lipman D. J. bmse000880 1
17 T. Madden T. L. bmse000880 1
18 D. Maglott D. R. bmse000880 1
19 J. Ostell J. ? bmse000880 1
20 K. Pruitt K. D. bmse000880 1
21 G. Schuler G. D. bmse000880 1
22 L. Schriml L. M. bmse000880 1
23 E. Sequeira E. ? bmse000880 1
24 S. Sherry S. T. bmse000880 1
25 K. Sirotkin K. ? bmse000880 1
26 A. Souvorov A. ? bmse000880 1
27 G. Starchenko G. ? bmse000880 1
28 T. Suzek T. O. bmse000880 1
29 R. Tatusov R. ? bmse000880 1
30 T. Tatusova T. A. bmse000880 1
31 L. Bagner L. ? bmse000880 1
32 E. Yaschenko E. ? bmse000880 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000880
_Assembly.ID 1
_Assembly.Name 'undecanedioic acid'
_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 'undecanedioic acid' 1 $undecanedioic-acid yes native no no bmse000880 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_undecanedioic-acid
_Entity.Sf_category entity
_Entity.Sf_framecode undecanedioic-acid
_Entity.Entry_ID bmse000880
_Entity.ID 1
_Entity.Name 'undecanedioic acid'
_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 bmse000880 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 bmse000880
_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 $undecanedioic-acid 'not applicable' bmse000880 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 bmse000880
_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 $undecanedioic-acid 'chemical synthesis' bmse000880 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 bmse000880
_Chem_comp.ID 1
_Chem_comp.Name 'undecanedioic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000847
_Chem_comp.InChI_code InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C11 H20 O4'
_Chem_comp.Formula_weight 216.2741
_Chem_comp.Formula_mono_iso_wt_nat 216.1361591304
_Chem_comp.Formula_mono_iso_wt_13C 227.1730623462
_Chem_comp.Formula_mono_iso_wt_15N 216.1361591304
_Chem_comp.Formula_mono_iso_wt_13C_15N 227.1730623462
_Chem_comp.Image_file_name bmse000880.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000880.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
'Undecanedioic acid' synonym bmse000880 1
'Undecandioic acid; 1,11-Undecanedioic acid' synonym bmse000880 1
'1,9-Nonanedicarboxylic acid' synonym bmse000880 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/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
;
INCHI na na bmse000880 1
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHI ALATIS 3.003 bmse000880 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
'undecanedioic acid' PUBCHEM_IUPAC_NAME bmse000880 1
'undecanedioic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000880 1
'undecanedioic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000880 1
'undecanedioic acid' PUBCHEM_IUPAC_CAS_NAME bmse000880 1
'undecanedioic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000880 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C(CCCCC(=O)O)CCCCC(=O)O bmse000880 1
isomeric C(CCCCC(=O)O)CCCCC(=O)O bmse000880 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
O12 O 2.5369 0.7500 1 bmse000880 1
O14 O 12.9292 0.7500 2 bmse000880 1
O13 O 3.4030 -0.7500 3 bmse000880 1
O15 O 12.0632 -0.7500 4 bmse000880 1
C1 C 7.7331 0.7500 5 bmse000880 1
C2 C 6.8671 0.2500 6 bmse000880 1
C3 C 8.5991 0.2500 7 bmse000880 1
C4 C 6.0010 0.7500 8 bmse000880 1
C5 C 9.4651 0.7500 9 bmse000880 1
C6 C 5.1350 0.2500 10 bmse000880 1
C7 C 10.3312 0.2500 11 bmse000880 1
C8 C 4.2690 0.7500 12 bmse000880 1
C9 C 11.1972 0.7500 13 bmse000880 1
C10 C 3.4030 0.2500 14 bmse000880 1
C11 C 12.0632 0.2500 15 bmse000880 1
H16 H 8.1316 1.2250 16 bmse000880 1
H17 H 7.3346 1.2250 17 bmse000880 1
H18 H 6.4685 -0.2249 18 bmse000880 1
H19 H 7.2656 -0.2249 19 bmse000880 1
H20 H 8.2006 -0.2249 20 bmse000880 1
H21 H 8.9976 -0.2249 21 bmse000880 1
H24 H 9.8637 1.2250 22 bmse000880 1
H25 H 9.0666 1.2250 23 bmse000880 1
H22 H 6.3996 1.2250 24 bmse000880 1
H23 H 5.6025 1.2250 25 bmse000880 1
H28 H 9.9326 -0.2249 26 bmse000880 1
H29 H 10.7297 -0.2249 27 bmse000880 1
H26 H 4.7365 -0.2249 28 bmse000880 1
H27 H 5.5335 -0.2249 29 bmse000880 1
H30 H 4.6675 1.2250 30 bmse000880 1
H31 H 3.8705 1.2250 31 bmse000880 1
H32 H 11.5957 1.2250 32 bmse000880 1
H33 H 10.7987 1.2250 33 bmse000880 1
H34 H 2.0000 0.4400 34 bmse000880 1
H35 H 13.4662 0.4400 35 bmse000880 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O12 O1 BMRB bmse000880 1
O14 O2 BMRB bmse000880 1
O13 O3 BMRB bmse000880 1
O15 O4 BMRB bmse000880 1
C1 C5 BMRB bmse000880 1
C2 C6 BMRB bmse000880 1
C3 C7 BMRB bmse000880 1
C4 C8 BMRB bmse000880 1
C5 C9 BMRB bmse000880 1
C6 C10 BMRB bmse000880 1
C7 C11 BMRB bmse000880 1
C8 C12 BMRB bmse000880 1
C9 C13 BMRB bmse000880 1
C10 C14 BMRB bmse000880 1
C11 C15 BMRB bmse000880 1
H16 H16 BMRB bmse000880 1
H17 H17 BMRB bmse000880 1
H18 H18 BMRB bmse000880 1
H19 H19 BMRB bmse000880 1
H20 H20 BMRB bmse000880 1
H21 H21 BMRB bmse000880 1
H24 H22 BMRB bmse000880 1
H25 H23 BMRB bmse000880 1
H22 H24 BMRB bmse000880 1
H23 H25 BMRB bmse000880 1
H28 H26 BMRB bmse000880 1
H29 H27 BMRB bmse000880 1
H26 H28 BMRB bmse000880 1
H27 H29 BMRB bmse000880 1
H30 H30 BMRB bmse000880 1
H31 H31 BMRB bmse000880 1
H32 H32 BMRB bmse000880 1
H33 H33 BMRB bmse000880 1
H34 H34 BMRB bmse000880 1
H35 H35 BMRB bmse000880 1
O12 O12 ALATIS bmse000880 1
O14 O14 ALATIS bmse000880 1
O13 O13 ALATIS bmse000880 1
O15 O15 ALATIS bmse000880 1
C1 C1 ALATIS bmse000880 1
C2 C2 ALATIS bmse000880 1
C3 C3 ALATIS bmse000880 1
C4 C4 ALATIS bmse000880 1
C5 C5 ALATIS bmse000880 1
C6 C6 ALATIS bmse000880 1
C7 C7 ALATIS bmse000880 1
C8 C8 ALATIS bmse000880 1
C9 C9 ALATIS bmse000880 1
C10 C10 ALATIS bmse000880 1
C11 C11 ALATIS bmse000880 1
H16 H16 ALATIS bmse000880 1
H17 H17 ALATIS bmse000880 1
H18 H18 ALATIS bmse000880 1
H19 H19 ALATIS bmse000880 1
H20 H20 ALATIS bmse000880 1
H21 H21 ALATIS bmse000880 1
H24 H24 ALATIS bmse000880 1
H25 H25 ALATIS bmse000880 1
H22 H22 ALATIS bmse000880 1
H23 H23 ALATIS bmse000880 1
H28 H28 ALATIS bmse000880 1
H29 H29 ALATIS bmse000880 1
H26 H26 ALATIS bmse000880 1
H27 H27 ALATIS bmse000880 1
H30 H30 ALATIS bmse000880 1
H31 H31 ALATIS bmse000880 1
H32 H32 ALATIS bmse000880 1
H33 H33 ALATIS bmse000880 1
H34 H34 ALATIS bmse000880 1
H35 H35 ALATIS bmse000880 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 O12 C10 bmse000880 1
2 covalent SING O12 H34 bmse000880 1
3 covalent SING O14 C11 bmse000880 1
4 covalent SING O14 H35 bmse000880 1
5 covalent DOUB O13 C10 bmse000880 1
6 covalent DOUB O15 C11 bmse000880 1
7 covalent SING C1 C2 bmse000880 1
8 covalent SING C1 C3 bmse000880 1
9 covalent SING C1 H16 bmse000880 1
10 covalent SING C1 H17 bmse000880 1
11 covalent SING C2 C4 bmse000880 1
12 covalent SING C2 H18 bmse000880 1
13 covalent SING C2 H19 bmse000880 1
14 covalent SING C3 C5 bmse000880 1
15 covalent SING C3 H20 bmse000880 1
16 covalent SING C3 H21 bmse000880 1
17 covalent SING C4 C6 bmse000880 1
18 covalent SING C4 H22 bmse000880 1
19 covalent SING C4 H23 bmse000880 1
20 covalent SING C5 C7 bmse000880 1
21 covalent SING C5 H24 bmse000880 1
22 covalent SING C5 H25 bmse000880 1
23 covalent SING C6 C8 bmse000880 1
24 covalent SING C6 H26 bmse000880 1
25 covalent SING C6 H27 bmse000880 1
26 covalent SING C7 C9 bmse000880 1
27 covalent SING C7 H28 bmse000880 1
28 covalent SING C7 H29 bmse000880 1
29 covalent SING C8 C10 bmse000880 1
30 covalent SING C8 H30 bmse000880 1
31 covalent SING C8 H31 bmse000880 1
32 covalent SING C9 C11 bmse000880 1
33 covalent SING C9 H32 bmse000880 1
34 covalent SING C9 H33 bmse000880 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 134228447 sid 'undecanedioic acid' 'matching entry' bmse000880 1
yes PubChem 15816 cid 'undecanedioic acid' 'matching entry' bmse000880 1
yes CAS 1852-04-6 ? 'undecanedioic acid' 'matching entry' bmse000880 1
yes PubChem '24850703 ' sid 'undecanedioic acid' 'matching entry' bmse000880 1
yes MMCD cq_10830 ? 'undecanedioic acid' 'matching entry' bmse000880 1
yes 'Beilstein Registry Number' 1780537 ? 'undecanedioic acid' 'matching entry' bmse000880 1
yes 'MDL number' MFCD00004444 ? 'undecanedioic acid' 'matching entry' bmse000880 1
no PubChem '24850703 ' sid 'undecanedioic acid' 'matching entry' bmse000880 1
no PubChem 14710806 sid 'undecanedioic acid' 'matching entry' bmse000880 1
no PubChem 6571494 sid 'undecanedioic acid' 'matching entry' bmse000880 1
no PubChem 159111 sid 'undecanedioic acid' 'matching entry' bmse000880 1
no PubChem 10378421 sid 'undecanedioic acid' 'matching entry' bmse000880 1
no PubChem 24850703 sid 'undecanedioic acid' 'matching entry' bmse000880 1
no 'CAS Registry' 1852-04-6 'registry number' 'undecanedioic acid' 'matching entry' bmse000880 1
no 'CAS Registry' 138950-82-0 'registry number' 'undecanedioic acid' 'matching entry' bmse000880 1
no Sigma-Aldrich 177962_ALDRICH ? 'undecanedioic acid' 'matching entry' bmse000880 1
no LipidMAPS LMFA01170007 ? 'undecanedioic acid' 'matching entry' bmse000880 1
no ChemIDplus 001852046 ? 'undecanedioic acid' 'matching entry' bmse000880 1
no EINECS 217-440-6 ? 'undecanedioic acid' 'matching entry' bmse000880 1
no ChemDB 6681588 ? 'undecanedioic acid' 'matching entry' bmse000880 1
no NIST 2263764737 ? 'undecanedioic acid' 'matching entry' bmse000880 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 bmse000880 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000880
_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 'undecanedioic acid' 'natural abundance' 1 $undecanedioic-acid Solute 100 mM aldrich 'undecanedioic acid' bmse000880 1
2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000880 1
3 TMS ? ? ? Reference 0.05 mM ? ? bmse000880 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 bmse000880
_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 bmse000880 1
temperature 298 K bmse000880 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000880
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000880 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000880 1
Processing bmse000880 1
'Data analysis' bmse000880 1
'Peak picking' bmse000880 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_600
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_600
_NMR_spectrometer.Entry_ID bmse000880
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000880
_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_600 bmse000880 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000880 1
3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000880 1
4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000880 1
5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000880 1
6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000880 1
7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000880 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' bmse000880 1
1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000880 1
1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000880 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000880 1
2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000880 1
2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000880 1
3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000880 1
4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000880 1
4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000880 1
4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000880 1
5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000880 1
5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000880 1
5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000880 1
6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000880 1
6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000880 1
6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000880 1
7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000880 1
7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000880 1
7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000880 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 bmse000880
_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 bmse000880 1
C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000880 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 bmse000880
_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' 9615.38461538462 bmse000880 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 bmse000880 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000880 1
2 bmse000880 1
3 bmse000880 1
4 bmse000880 1
5 bmse000880 1
6 bmse000880 1
7 bmse000880 1
8 bmse000880 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 5.22 Height bmse000880 1
2 9.99 Height bmse000880 1
3 5.71 Height bmse000880 1
4 1.97 Height bmse000880 1
5 3.08 Height bmse000880 1
6 2.24 Height bmse000880 1
7 0.69 Height bmse000880 1
8 15.00 Height bmse000880 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 2.2883 bmse000880 1
2 1 2.2759 bmse000880 1
3 1 2.2635 bmse000880 1
4 1 1.6036 bmse000880 1
5 1 1.5917 bmse000880 1
6 1 1.5797 bmse000880 1
7 1 1.5676 bmse000880 1
8 1 1.3203 bmse000880 1
stop_
save_