data_bmse000847
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000847
_Entry.Title undecanedioic_acid
_Entry.Version_type update
_Entry.Submission_date 2011-10-31
_Entry.Accession_date 2011-10-31
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-11-01
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1.1.7
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name undecanedioic_acid
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Francisca Jofre ? ? ? bmse000847
2 Mark Anderson ? E. ? bmse000847
3 John Markley ? L. ? bmse000847
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 bmse000847
2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000847
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000847
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 21 bmse000847
"1H chemical shifts" 18 bmse000847
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2011-11-01 2011-11-01 original BMRB "Original spectra from MMC" bmse000847
2 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000847
3 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000847
4 2012-01-27 2012-01-27 update BMRB "removed existing spectral peaks" bmse000847
5 2012-01-27 2012-01-27 update BMRB "Updating or adding transitions and assignments - again" bmse000847
6 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000847
7 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596887 to database loop" bmse000847
8 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000847
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000847
_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
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmse000847 1
2 T. Barrett T. ? ? bmse000847 1
3 D. Benson D. A. ? bmse000847 1
4 S. Bryant S. H. ? bmse000847 1
5 K. Canese K. ? ? bmse000847 1
6 V. Chetvenin V. ? ? bmse000847 1
7 D. Church D. M. ? bmse000847 1
8 M. DiCuccio M. ? ? bmse000847 1
9 R. Edgar R. ? ? bmse000847 1
10 S. Federhen S. ? ? bmse000847 1
11 L. Geer L. Y. ? bmse000847 1
12 W. Helmberg W. ? ? bmse000847 1
13 Y. Kapustin Y. ? ? bmse000847 1
14 D. Kenton D. L. ? bmse000847 1
15 O. Khovayko O. ? ? bmse000847 1
16 D. Lipman D. J. ? bmse000847 1
17 T. Madden T. L. ? bmse000847 1
18 D. Maglott D. R. ? bmse000847 1
19 J. Ostell J. ? ? bmse000847 1
20 K. Pruitt K. D. ? bmse000847 1
21 G. Schuler G. D. ? bmse000847 1
22 L. Schriml L. M. ? bmse000847 1
23 E. Sequeira E. ? ? bmse000847 1
24 S. Sherry S. T. ? bmse000847 1
25 K. Sirotkin K. ? ? bmse000847 1
26 A. Souvorov A. ? ? bmse000847 1
27 G. Starchenko G. ? ? bmse000847 1
28 T. Suzek T. O. ? bmse000847 1
29 R. Tatusov R. ? ? bmse000847 1
30 T. Tatusova T. A. ? bmse000847 1
31 L. Bagner L. ? ? bmse000847 1
32 E. Yaschenko E. ? ? bmse000847 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000847
_Assembly.ID 1
_Assembly.Name 'undecanedioic acid'
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_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.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 "undecanedioic acid" 1 $undecanedioic-acid yes native no no ? ? ? bmse000847 1
stop_
save_
save_undecanedioic-acid
_Entity.Sf_category entity
_Entity.Sf_framecode undecanedioic-acid
_Entity.Entry_ID bmse000847
_Entity.ID 1
_Entity.BMRB_code ?
_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 bmse000847 1
stop_
save_
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 bmse000847
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_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.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $undecanedioic-acid . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000847 1
stop_
save_
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 bmse000847
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $undecanedioic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000847 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000847
_Chem_comp.ID 1
_Chem_comp.Name 'undecanedioic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000847
_Chem_comp.PDB_code ?
_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.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_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 standards/undecanedioic_acid/lit/15816.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/undecanedioic_acid/lit/15816.mol
_Chem_comp.Struct_file_format MDL
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
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 bmse000847 1
"Undecandioic acid; 1,11-Undecanedioic acid" synonym bmse000847 1
"1,9-Nonanedicarboxylic acid" synonym bmse000847 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 bmse000847 1
"undecanedioic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000847 1
"undecanedioic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000847 1
"undecanedioic acid" PUBCHEM_IUPAC_CAS_NAME bmse000847 1
"undecanedioic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000847 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 bmse000847 1
isomeric C(CCCCC(=O)O)CCCCC(=O)O bmse000847 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 O ? ? ? ? 2.5369 0.7500 bmse000847 1
O2 O ? ? ? ? 12.9292 0.7500 bmse000847 1
O3 O ? ? ? ? 3.4030 -0.7500 bmse000847 1
O4 O ? ? ? ? 12.0632 -0.7500 bmse000847 1
C5 C ? ? ? ? 7.7331 0.7500 bmse000847 1
C6 C ? ? ? ? 6.8671 0.2500 bmse000847 1
C7 C ? ? ? ? 8.5991 0.2500 bmse000847 1
C8 C ? ? ? ? 6.0010 0.7500 bmse000847 1
C9 C ? ? ? ? 9.4651 0.7500 bmse000847 1
C10 C ? ? ? ? 5.1350 0.2500 bmse000847 1
C11 C ? ? ? ? 10.3312 0.2500 bmse000847 1
C12 C ? ? ? ? 4.2690 0.7500 bmse000847 1
C13 C ? ? ? ? 11.1972 0.7500 bmse000847 1
C14 C ? ? ? ? 3.4030 0.2500 bmse000847 1
C15 C ? ? ? ? 12.0632 0.2500 bmse000847 1
H16 H ? ? ? ? 8.1316 1.2250 bmse000847 1
H17 H ? ? ? ? 7.3346 1.2250 bmse000847 1
H18 H ? ? ? ? 6.4685 -0.2249 bmse000847 1
H19 H ? ? ? ? 7.2656 -0.2249 bmse000847 1
H20 H ? ? ? ? 8.2006 -0.2249 bmse000847 1
H21 H ? ? ? ? 8.9976 -0.2249 bmse000847 1
H22 H ? ? ? ? 9.8637 1.2250 bmse000847 1
H23 H ? ? ? ? 9.0666 1.2250 bmse000847 1
H24 H ? ? ? ? 6.3996 1.2250 bmse000847 1
H25 H ? ? ? ? 5.6025 1.2250 bmse000847 1
H26 H ? ? ? ? 9.9326 -0.2249 bmse000847 1
H27 H ? ? ? ? 10.7297 -0.2249 bmse000847 1
H28 H ? ? ? ? 4.7365 -0.2249 bmse000847 1
H29 H ? ? ? ? 5.5335 -0.2249 bmse000847 1
H30 H ? ? ? ? 4.6675 1.2250 bmse000847 1
H31 H ? ? ? ? 3.8705 1.2250 bmse000847 1
H32 H ? ? ? ? 11.5957 1.2250 bmse000847 1
H33 H ? ? ? ? 10.7987 1.2250 bmse000847 1
H34 H ? ? ? ? 2.0000 0.4400 bmse000847 1
H35 H ? ? ? ? 13.4662 0.4400 bmse000847 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O1 O1 ? bmse000847 1
O2 O2 ? bmse000847 1
O3 O3 ? bmse000847 1
O4 O4 ? bmse000847 1
C5 C5 ? bmse000847 1
C6 C6 ? bmse000847 1
C7 C7 ? bmse000847 1
C8 C8 ? bmse000847 1
C9 C9 ? bmse000847 1
C10 C10 ? bmse000847 1
C11 C11 ? bmse000847 1
C12 C12 ? bmse000847 1
C13 C13 ? bmse000847 1
C14 C14 ? bmse000847 1
C15 C15 ? bmse000847 1
H16 H16 ? bmse000847 1
H17 H17 ? bmse000847 1
H18 H18 ? bmse000847 1
H19 H19 ? bmse000847 1
H20 H20 ? bmse000847 1
H21 H21 ? bmse000847 1
H22 H22 ? bmse000847 1
H23 H23 ? bmse000847 1
H24 H24 ? bmse000847 1
H25 H25 ? bmse000847 1
H26 H26 ? bmse000847 1
H27 H27 ? bmse000847 1
H28 H28 ? bmse000847 1
H29 H29 ? bmse000847 1
H30 H30 ? bmse000847 1
H31 H31 ? bmse000847 1
H32 H32 ? bmse000847 1
H33 H33 ? bmse000847 1
H34 H34 ? bmse000847 1
H35 H35 ? bmse000847 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.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING O1 C14 ? bmse000847 1
2 covalent SING O1 H34 ? bmse000847 1
3 covalent SING O2 C15 ? bmse000847 1
4 covalent SING O2 H35 ? bmse000847 1
5 covalent DOUB O3 C14 ? bmse000847 1
6 covalent DOUB O4 C15 ? bmse000847 1
7 covalent SING C5 C6 ? bmse000847 1
8 covalent SING C5 C7 ? bmse000847 1
9 covalent SING C5 H16 ? bmse000847 1
10 covalent SING C5 H17 ? bmse000847 1
11 covalent SING C6 C8 ? bmse000847 1
12 covalent SING C6 H18 ? bmse000847 1
13 covalent SING C6 H19 ? bmse000847 1
14 covalent SING C7 C9 ? bmse000847 1
15 covalent SING C7 H20 ? bmse000847 1
16 covalent SING C7 H21 ? bmse000847 1
17 covalent SING C8 C10 ? bmse000847 1
18 covalent SING C8 H24 ? bmse000847 1
19 covalent SING C8 H25 ? bmse000847 1
20 covalent SING C9 C11 ? bmse000847 1
21 covalent SING C9 H22 ? bmse000847 1
22 covalent SING C9 H23 ? bmse000847 1
23 covalent SING C10 C12 ? bmse000847 1
24 covalent SING C10 H28 ? bmse000847 1
25 covalent SING C10 H29 ? bmse000847 1
26 covalent SING C11 C13 ? bmse000847 1
27 covalent SING C11 H26 ? bmse000847 1
28 covalent SING C11 H27 ? bmse000847 1
29 covalent SING C12 C14 ? bmse000847 1
30 covalent SING C12 H30 ? bmse000847 1
31 covalent SING C12 H31 ? bmse000847 1
32 covalent SING C13 C15 ? bmse000847 1
33 covalent SING C13 H32 ? bmse000847 1
34 covalent SING C13 H33 ? bmse000847 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_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 126596887 sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
yes PubChem 15816 cid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
yes CAS 1852-04-6 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
yes PubChem "24850703 " sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
yes MMCD cq_10830 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
yes "Beilstein Registry Number" 1780537 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
yes "MDL number" MFCD00004444 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no PubChem "24850703 " sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no PubChem 14710806 sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no PubChem 6571494 sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no PubChem 159111 sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no PubChem 10378421 sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no PubChem 24850703 sid ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no "CAS Registry" 1852-04-6 "registry number" ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no "CAS Registry" 138950-82-0 "registry number" ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no Sigma-Aldrich 177962_ALDRICH ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no LipidMAPS LMFA01170007 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no ChemIDplus 001852046 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no EINECS 217-440-6 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no ChemDB 6681588 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 1
no NIST 2263764737 ? ? "undecanedioic acid" ? "matching entry" ? bmse000847 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 bmse000847 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000847
_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.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 "undecanedioic acid" "natural abundance" 1 $undecanedioic-acid ? Solute 100 ? ? mM ? aldrich "undecanedioic acid" ? bmse000847 1
2 methanol "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000847 1
3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000847 1
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000847
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH n/a ? pH bmse000847 1
temperature 298 ? K bmse000847 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000847
_Software.ID 1
_Software.Name TopSpin
_Software.Version 3.1
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? bmse000847 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000847 1
Processing bmse000847 1
"Data analysis" bmse000847 1
"Peak picking" bmse000847 1
stop_
save_
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000847
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000847
_Experiment_list.ID 1
_Experiment_list.Details ?
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_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.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000847 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 standards/undecanedioic_acid/nmr/bmse000847/1H/ "Time-domain (raw spectral data)" ? bmse000847 1
1 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H/00.png "Spectral image" ? bmse000847 1
1 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H/01.png "Spectral image" ? bmse000847 1
2 standards/undecanedioic_acid/nmr/bmse000847/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000847 1
2 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000847 1
2 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000847 1
3 standards/undecanedioic_acid/nmr/bmse000847/13C/ "Time-domain (raw spectral data)" ? bmse000847 1
3 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/13C/00.png "Spectral image" ? bmse000847 1
3 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/13C/01.png "Spectral image" ? bmse000847 1
4 standards/undecanedioic_acid/nmr/bmse000847/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000847 1
5 standards/undecanedioic_acid/nmr/bmse000847/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000847 1
5 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000847 1
5 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000847 1
6 standards/undecanedioic_acid/nmr/bmse000847/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000847 1
6 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000847 1
6 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000847 1
7 standards/undecanedioic_acid/nmr/bmse000847/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000847 1
7 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000847 1
7 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000847 1
7 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000847 1
8 standards/undecanedioic_acid/nmr/bmse000847/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000847 1
8 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000847 1
8 standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000847 1
stop_
save_
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 bmse000847
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
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.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000847 1
C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000847 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. Tyr HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. Lys HG and #
# HD protons or Trp HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts
_Assigned_chem_shift_list.Entry_ID bmse000847
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 "1D 1H" 1 $sample_1 bmse000847 1
2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000847 1
3 "1D 13C" 1 $sample_1 bmse000847 1
4 "1D DEPT90" 1 $sample_1 bmse000847 1
5 "1D DEPT135" 1 $sample_1 bmse000847 1
6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000847 1
7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000847 1
8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000847 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 ? ? bmse000847 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C5 C 13 30.474 ? ? 4 ? ? ? C5 ? bmse000847 1
2 1 1 1 C5 C 13 30.394 ? ? 4 ? ? ? C5 ? bmse000847 1
3 1 1 1 C5 C 13 30.237 ? ? 4 ? ? ? C5 ? bmse000847 1
4 1 1 1 C6 C 13 30.474 ? ? 4 ? ? ? C6 ? bmse000847 1
5 1 1 1 C6 C 13 30.394 ? ? 4 ? ? ? C6 ? bmse000847 1
6 1 1 1 C6 C 13 30.237 ? ? 4 ? ? ? C6 ? bmse000847 1
7 1 1 1 C7 C 13 30.474 ? ? 4 ? ? ? C7 ? bmse000847 1
8 1 1 1 C7 C 13 30.394 ? ? 4 ? ? ? C7 ? bmse000847 1
9 1 1 1 C7 C 13 30.237 ? ? 4 ? ? ? C7 ? bmse000847 1
10 1 1 1 C8 C 13 30.474 ? ? 4 ? ? ? C8 ? bmse000847 1
11 1 1 1 C8 C 13 30.394 ? ? 4 ? ? ? C8 ? bmse000847 1
12 1 1 1 C8 C 13 30.237 ? ? 4 ? ? ? C8 ? bmse000847 1
13 1 1 1 C9 C 13 30.474 ? ? 4 ? ? ? C9 ? bmse000847 1
14 1 1 1 C9 C 13 30.394 ? ? 4 ? ? ? C9 ? bmse000847 1
15 1 1 1 C9 C 13 30.237 ? ? 4 ? ? ? C9 ? bmse000847 1
16 1 1 1 C10 C 13 26.111 ? ? 1 ? ? ? C10 ? bmse000847 1
17 1 1 1 C11 C 13 26.111 ? ? 1 ? ? ? C11 ? bmse000847 1
18 1 1 1 C12 C 13 34.960 ? ? 1 ? ? ? C12 ? bmse000847 1
19 1 1 1 C13 C 13 34.960 ? ? 1 ? ? ? C13 ? bmse000847 1
20 1 1 1 C14 C 13 177.759 ? ? 1 ? ? ? C14 ? bmse000847 1
21 1 1 1 C15 C 13 177.759 ? ? 1 ? ? ? C15 ? bmse000847 1
22 1 1 1 H16 H 1 1.323 ? ? 4 ? ? ? H16 ? bmse000847 1
23 1 1 1 H17 H 1 1.323 ? ? 4 ? ? ? H17 ? bmse000847 1
24 1 1 1 H18 H 1 1.323 ? ? 4 ? ? ? H18 ? bmse000847 1
25 1 1 1 H19 H 1 1.323 ? ? 4 ? ? ? H19 ? bmse000847 1
26 1 1 1 H20 H 1 1.323 ? ? 4 ? ? ? H20 ? bmse000847 1
27 1 1 1 H21 H 1 1.323 ? ? 4 ? ? ? H21 ? bmse000847 1
28 1 1 1 H22 H 1 1.323 ? ? 4 ? ? ? H22 ? bmse000847 1
29 1 1 1 H23 H 1 1.323 ? ? 4 ? ? ? H23 ? bmse000847 1
30 1 1 1 H24 H 1 1.323 ? ? 4 ? ? ? H24 ? bmse000847 1
31 1 1 1 H25 H 1 1.323 ? ? 4 ? ? ? H25 ? bmse000847 1
32 1 1 1 H26 H 1 1.592 ? ? 1 ? ? ? H26 ? bmse000847 1
33 1 1 1 H27 H 1 1.592 ? ? 1 ? ? ? H27 ? bmse000847 1
34 1 1 1 H28 H 1 1.592 ? ? 1 ? ? ? H28 ? bmse000847 1
35 1 1 1 H29 H 1 1.592 ? ? 1 ? ? ? H29 ? bmse000847 1
36 1 1 1 H30 H 1 2.273 ? ? 1 ? ? ? H30 ? bmse000847 1
37 1 1 1 H31 H 1 2.273 ? ? 1 ? ? ? H31 ? bmse000847 1
38 1 1 1 H32 H 1 2.273 ? ? 1 ? ? ? H32 ? bmse000847 1
39 1 1 1 H33 H 1 2.273 ? ? 1 ? ? ? H33 ? bmse000847 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse000847 1
1 4 bmse000847 1
1 7 bmse000847 1
1 10 bmse000847 1
1 13 bmse000847 1
2 2 bmse000847 1
2 5 bmse000847 1
2 8 bmse000847 1
2 11 bmse000847 1
2 14 bmse000847 1
3 3 bmse000847 1
3 6 bmse000847 1
3 9 bmse000847 1
3 12 bmse000847 1
3 15 bmse000847 1
4 22 bmse000847 1
4 23 bmse000847 1
4 24 bmse000847 1
4 25 bmse000847 1
4 26 bmse000847 1
4 27 bmse000847 1
4 28 bmse000847 1
4 29 bmse000847 1
4 30 bmse000847 1
4 31 bmse000847 1
stop_
save_
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 bmse000847
_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
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000847 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000847 1
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000847 1
2 ? ? bmse000847 1
3 ? ? bmse000847 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 4 0.5 integration bmse000847 1
2 4 0.5 integration bmse000847 1
3 10 0.5 integration bmse000847 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 2.273 ? ? ? t bmse000847 1
2 1 1.592 ? ? ? m bmse000847 1
3 1 1.323 ? ? ? s bmse000847 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 2.273 ? ? ? 1 1 1 1 H30 ? bmse000847 1
1 1 ? ? 2.273 ? ? ? 1 1 1 1 H31 ? bmse000847 1
1 1 ? ? 2.273 ? ? ? 1 1 1 1 H32 ? bmse000847 1
1 1 ? ? 2.273 ? ? ? 1 1 1 1 H33 ? bmse000847 1
2 1 ? ? 1.592 ? ? ? 1 1 1 1 H26 ? bmse000847 1
2 1 ? ? 1.592 ? ? ? 1 1 1 1 H27 ? bmse000847 1
2 1 ? ? 1.592 ? ? ? 1 1 1 1 H28 ? bmse000847 1
2 1 ? ? 1.592 ? ? ? 1 1 1 1 H29 ? bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H16 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H17 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H18 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H19 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H20 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H21 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H22 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H23 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H24 broadpeak bmse000847 1
3 1 ? ? 1.323 ? ? ? 1 1 1 1 H25 broadpeak bmse000847 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000847 1
2 ? ? bmse000847 1
3 ? ? bmse000847 1
4 ? ? bmse000847 1
5 ? ? bmse000847 1
6 ? ? bmse000847 1
7 ? ? bmse000847 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 4.13 ? Height bmse000847 1
2 8.14 ? Height bmse000847 1
3 4.55 ? Height bmse000847 1
4 2.08 ? Height bmse000847 1
5 3.16 ? Height bmse000847 1
6 2.29 ? Height bmse000847 1
7 15.00 ? Height bmse000847 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 2.2879 ? bmse000847 1
2 1 2.2730 ? bmse000847 1
3 1 2.2581 ? bmse000847 1
4 1 1.6058 ? bmse000847 1
5 1 1.5920 ? bmse000847 1
6 1 1.5779 ? bmse000847 1
7 1 1.3215 ? bmse000847 1
stop_
save_
save_spectral_peak_13C
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_13C
_Spectral_peak_list.Entry_ID bmse000847
_Spectral_peak_list.ID 2
_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 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000847 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000847 2
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000847 2
2 ? ? bmse000847 2
3 ? ? bmse000847 2
4 ? ? bmse000847 2
5 ? ? bmse000847 2
6 ? ? bmse000847 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 177.759 ? ? ? ? bmse000847 2
2 1 34.960 ? ? ? ? bmse000847 2
3 1 30.474 ? ? ? ? bmse000847 2
4 1 30.394 ? ? ? ? bmse000847 2
5 1 30.237 ? ? ? ? bmse000847 2
6 1 26.111 ? ? ? ? bmse000847 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 177.759 ? ? ? 1 1 1 1 C14 ? bmse000847 2
1 1 ? ? 177.759 ? ? ? 1 1 1 1 C15 ? bmse000847 2
2 1 ? ? 34.960 ? ? ? 1 1 1 1 C12 ? bmse000847 2
2 1 ? ? 34.960 ? ? ? 1 1 1 1 C13 ? bmse000847 2
3 1 ? ? 30.474 ? ? ? 1 1 1 1 C5 ? bmse000847 2
3 1 ? ? 30.474 ? ? ? 1 1 1 1 C6 ? bmse000847 2
3 1 ? ? 30.474 ? ? ? 1 1 1 1 C7 ? bmse000847 2
3 1 ? ? 30.474 ? ? ? 1 1 1 1 C8 ? bmse000847 2
3 1 ? ? 30.474 ? ? ? 1 1 1 1 C9 ? bmse000847 2
4 1 ? ? 30.394 ? ? ? 1 1 1 1 C5 ? bmse000847 2
4 1 ? ? 30.394 ? ? ? 1 1 1 1 C6 ? bmse000847 2
4 1 ? ? 30.394 ? ? ? 1 1 1 1 C7 ? bmse000847 2
4 1 ? ? 30.394 ? ? ? 1 1 1 1 C8 ? bmse000847 2
4 1 ? ? 30.394 ? ? ? 1 1 1 1 C9 ? bmse000847 2
5 1 ? ? 30.237 ? ? ? 1 1 1 1 C5 ? bmse000847 2
5 1 ? ? 30.237 ? ? ? 1 1 1 1 C6 ? bmse000847 2
5 1 ? ? 30.237 ? ? ? 1 1 1 1 C7 ? bmse000847 2
5 1 ? ? 30.237 ? ? ? 1 1 1 1 C8 ? bmse000847 2
5 1 ? ? 30.237 ? ? ? 1 1 1 1 C9 ? bmse000847 2
6 1 ? ? 26.111 ? ? ? 1 1 1 1 C10 ? bmse000847 2
6 1 ? ? 26.111 ? ? ? 1 1 1 1 C11 ? bmse000847 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000847 2
2 ? ? bmse000847 2
3 ? ? bmse000847 2
4 ? ? bmse000847 2
5 ? ? bmse000847 2
6 ? ? bmse000847 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 2.07 ? Height bmse000847 2
2 4.82 ? Height bmse000847 2
3 2.71 ? Height bmse000847 2
4 5.41 ? Height bmse000847 2
5 5.27 ? Height bmse000847 2
6 4.83 ? Height bmse000847 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 177.7587 ? bmse000847 2
2 1 34.9602 ? bmse000847 2
3 1 30.4740 ? bmse000847 2
4 1 30.3943 ? bmse000847 2
5 1 30.2365 ? bmse000847 2
6 1 26.1112 ? bmse000847 2
stop_
save_
save_spectral_peak_DEPT_135
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135
_Spectral_peak_list.Entry_ID bmse000847
_Spectral_peak_list.ID 3
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000847 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000847 3
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000847 3
2 ? ? bmse000847 3
3 ? ? bmse000847 3
4 ? ? bmse000847 3
5 ? ? bmse000847 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 34.963 ? negative ? ? bmse000847 3
2 1 30.476 ? negative ? ? bmse000847 3
3 1 30.396 ? negative ? ? bmse000847 3
4 1 30.239 ? negative ? ? bmse000847 3
5 1 26.113 ? negative ? ? bmse000847 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 34.963 ? ? ? 1 1 1 1 C12 ? bmse000847 3
1 1 ? ? 34.963 ? ? ? 1 1 1 1 C13 ? bmse000847 3
2 1 ? ? 30.476 ? ? ? 1 1 1 1 C5 ? bmse000847 3
2 1 ? ? 30.476 ? ? ? 1 1 1 1 C6 ? bmse000847 3
2 1 ? ? 30.476 ? ? ? 1 1 1 1 C7 ? bmse000847 3
2 1 ? ? 30.476 ? ? ? 1 1 1 1 C8 ? bmse000847 3
2 1 ? ? 30.476 ? ? ? 1 1 1 1 C9 ? bmse000847 3
3 1 ? ? 30.396 ? ? ? 1 1 1 1 C5 ? bmse000847 3
3 1 ? ? 30.396 ? ? ? 1 1 1 1 C6 ? bmse000847 3
3 1 ? ? 30.396 ? ? ? 1 1 1 1 C7 ? bmse000847 3
3 1 ? ? 30.396 ? ? ? 1 1 1 1 C8 ? bmse000847 3
3 1 ? ? 30.396 ? ? ? 1 1 1 1 C9 ? bmse000847 3
4 1 ? ? 30.239 ? ? ? 1 1 1 1 C5 ? bmse000847 3
4 1 ? ? 30.239 ? ? ? 1 1 1 1 C6 ? bmse000847 3
4 1 ? ? 30.239 ? ? ? 1 1 1 1 C7 ? bmse000847 3
4 1 ? ? 30.239 ? ? ? 1 1 1 1 C8 ? bmse000847 3
4 1 ? ? 30.239 ? ? ? 1 1 1 1 C9 ? bmse000847 3
5 1 ? ? 26.113 ? ? ? 1 1 1 1 C10 ? bmse000847 3
5 1 ? ? 26.113 ? ? ? 1 1 1 1 C11 ? bmse000847 3
stop_
save_
save_spectral_peak_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HSQC
_Spectral_peak_list.Entry_ID bmse000847
_Spectral_peak_list.ID 4
_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 6
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000847 4
2 C 13 "Full C" ? 18854.049891114 ? ? bmse000847 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000847 4
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000847 4
2 ? ? bmse000847 4
3 ? ? bmse000847 4
4 ? ? bmse000847 4
5 ? ? bmse000847 4
6 ? ? bmse000847 4
7 ? ? bmse000847 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 2.269 ? ? ? 1JCH bmse000847 4
1 2 34.992 ? ? ? 1JCH bmse000847 4
2 1 1.324 ? ? ? 1JCH bmse000847 4
2 2 30.272 ? ? ? 1JCH bmse000847 4
3 1 1.592 ? ? ? 1JCH bmse000847 4
3 2 26.106 ? ? ? 1JCH bmse000847 4
4 1 1.585 ? ? ? LR bmse000847 4
4 2 34.999 ? ? ? LR bmse000847 4
5 1 1.594 ? ? ? LR bmse000847 4
5 2 30.224 ? ? ? LR bmse000847 4
6 1 2.274 ? ? ? LR bmse000847 4
6 2 26.100 ? ? ? LR bmse000847 4
7 1 1.332 ? ? ? LR bmse000847 4
7 2 26.046 ? ? ? LR bmse000847 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 2.269 ? ? ? 1 1 1 1 H30 ? bmse000847 4
1 1 ? ? 2.269 ? ? ? 1 1 1 1 H31 ? bmse000847 4
1 1 ? ? 2.269 ? ? ? 1 1 1 1 H32 ? bmse000847 4
1 1 ? ? 2.269 ? ? ? 1 1 1 1 H33 ? bmse000847 4
1 2 ? ? 34.992 ? ? ? 1 1 1 1 C12 ? bmse000847 4
1 2 ? ? 34.992 ? ? ? 1 1 1 1 C13 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H16 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H17 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H18 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H19 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H20 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H21 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H22 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H23 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H24 ? bmse000847 4
2 1 ? ? 1.324 ? ? ? 1 1 1 1 H25 ? bmse000847 4
2 2 ? ? 30.272 ? ? ? 1 1 1 1 C5 ? bmse000847 4
2 2 ? ? 30.272 ? ? ? 1 1 1 1 C6 ? bmse000847 4
2 2 ? ? 30.272 ? ? ? 1 1 1 1 C7 ? bmse000847 4
2 2 ? ? 30.272 ? ? ? 1 1 1 1 C8 ? bmse000847 4
2 2 ? ? 30.272 ? ? ? 1 1 1 1 C9 ? bmse000847 4
3 1 ? ? 1.592 ? ? ? 1 1 1 1 H26 ? bmse000847 4
3 1 ? ? 1.592 ? ? ? 1 1 1 1 H27 ? bmse000847 4
3 1 ? ? 1.592 ? ? ? 1 1 1 1 H28 ? bmse000847 4
3 1 ? ? 1.592 ? ? ? 1 1 1 1 H29 ? bmse000847 4
3 2 ? ? 26.106 ? ? ? 1 1 1 1 C10 ? bmse000847 4
3 2 ? ? 26.106 ? ? ? 1 1 1 1 C11 ? bmse000847 4
4 1 ? ? 1.585 ? ? ? 1 1 1 1 H26 ? bmse000847 4
4 1 ? ? 1.585 ? ? ? 1 1 1 1 H27 ? bmse000847 4
4 1 ? ? 1.585 ? ? ? 1 1 1 1 H28 ? bmse000847 4
4 1 ? ? 1.585 ? ? ? 1 1 1 1 H29 ? bmse000847 4
4 2 ? ? 34.999 ? ? ? 1 1 1 1 C12 ? bmse000847 4
4 2 ? ? 34.999 ? ? ? 1 1 1 1 C13 ? bmse000847 4
5 1 ? ? 1.594 ? ? ? 1 1 1 1 H26 ? bmse000847 4
5 1 ? ? 1.594 ? ? ? 1 1 1 1 H27 ? bmse000847 4
5 1 ? ? 1.594 ? ? ? 1 1 1 1 H28 ? bmse000847 4
5 1 ? ? 1.594 ? ? ? 1 1 1 1 H29 ? bmse000847 4
5 2 ? ? 30.224 ? ? ? 1 1 1 1 C5 ? bmse000847 4
5 2 ? ? 30.224 ? ? ? 1 1 1 1 C6 ? bmse000847 4
5 2 ? ? 30.224 ? ? ? 1 1 1 1 C7 ? bmse000847 4
5 2 ? ? 30.224 ? ? ? 1 1 1 1 C8 ? bmse000847 4
5 2 ? ? 30.224 ? ? ? 1 1 1 1 C9 ? bmse000847 4
6 1 ? ? 2.274 ? ? ? 1 1 1 1 H30 ? bmse000847 4
6 1 ? ? 2.274 ? ? ? 1 1 1 1 H31 ? bmse000847 4
6 1 ? ? 2.274 ? ? ? 1 1 1 1 H32 ? bmse000847 4
6 1 ? ? 2.274 ? ? ? 1 1 1 1 H33 ? bmse000847 4
6 2 ? ? 26.100 ? ? ? 1 1 1 1 C10 ? bmse000847 4
6 2 ? ? 26.100 ? ? ? 1 1 1 1 C11 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H16 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H17 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H18 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H19 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H20 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H21 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H22 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H23 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H24 ? bmse000847 4
7 1 ? ? 1.332 ? ? ? 1 1 1 1 H25 ? bmse000847 4
7 2 ? ? 26.046 ? ? ? 1 1 1 1 C10 ? bmse000847 4
7 2 ? ? 26.046 ? ? ? 1 1 1 1 C11 ? bmse000847 4
stop_
save_