data_bmse000847

#######################
#  Entry information  #
#######################

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.DOI                           10.13018/BMSE000847
   _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      ?    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.Format_type
      _Release.Format_version
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

     1    .   .   2011-11-01   2011-10-31   original   BMRB   'Original spectra from MMC'                                                            bmse000847    
     2    .   .   2011-12-14   2011-10-31   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000847    
     3    .   .   2011-12-16   2011-10-31   update     BMRB   'Standardized solvent'                                                                 bmse000847    
     4    .   .   2012-01-27   2011-10-31   update     BMRB   'removed existing spectral peaks'                                                      bmse000847    
     5    .   .   2012-01-27   2011-10-31   update     BMRB   'Updating or adding transitions and assignments - again'                               bmse000847    
     6    .   .   2012-07-24   2011-10-31   update     BMRB   'Fixed potential erros in assigned chemical shifts'                                    bmse000847    
     7    .   .   2012-09-13   2011-10-31   update     BMRB   'Added PubChem SID 126596887 to database loop'                                         bmse000847    
     8    .   .   2012-10-17   2011-10-31   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000847    
     9    .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000847    
     10   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000847    

   stop_

save_

###############
#  Citations  #
###############

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

   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.   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_

#############################################
#  Molecular system (assembly) description  #
#############################################

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.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   bmse000847   1    

   stop_

save_

    ####################################
    #  Biological polymers and ligands #
    ####################################

save_undecanedioic-acid
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     undecanedioic-acid
   _Entity.Entry_ID                         bmse000847
   _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   bmse000847   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      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.Organism_name_scientific
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $undecanedioic-acid   'not applicable'   bmse000847   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      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.Production_method
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

     1   1   $undecanedioic-acid   'chemical synthesis'   bmse000847   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                     bmse000847
   _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              bmse000847.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000847.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   bmse000847   1    
     'Undecandioic acid; 1,11-Undecanedioic acid'   synonym   bmse000847   1    
     '1,9-Nonanedicarboxylic acid'                  synonym   bmse000847   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      bmse000847   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   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.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    bmse000847   1    
     O14   O   12.9292   0.7500    2    bmse000847   1    
     O13   O   3.4030    -0.7500   3    bmse000847   1    
     O15   O   12.0632   -0.7500   4    bmse000847   1    
     C1    C   7.7331    0.7500    5    bmse000847   1    
     C2    C   6.8671    0.2500    6    bmse000847   1    
     C3    C   8.5991    0.2500    7    bmse000847   1    
     C4    C   6.0010    0.7500    8    bmse000847   1    
     C5    C   9.4651    0.7500    9    bmse000847   1    
     C6    C   5.1350    0.2500    10   bmse000847   1    
     C7    C   10.3312   0.2500    11   bmse000847   1    
     C8    C   4.2690    0.7500    12   bmse000847   1    
     C9    C   11.1972   0.7500    13   bmse000847   1    
     C10   C   3.4030    0.2500    14   bmse000847   1    
     C11   C   12.0632   0.2500    15   bmse000847   1    
     H16   H   8.1316    1.2250    16   bmse000847   1    
     H17   H   7.3346    1.2250    17   bmse000847   1    
     H18   H   6.4685    -0.2249   18   bmse000847   1    
     H19   H   7.2656    -0.2249   19   bmse000847   1    
     H20   H   8.2006    -0.2249   20   bmse000847   1    
     H21   H   8.9976    -0.2249   21   bmse000847   1    
     H24   H   9.8637    1.2250    22   bmse000847   1    
     H25   H   9.0666    1.2250    23   bmse000847   1    
     H22   H   6.3996    1.2250    24   bmse000847   1    
     H23   H   5.6025    1.2250    25   bmse000847   1    
     H28   H   9.9326    -0.2249   26   bmse000847   1    
     H29   H   10.7297   -0.2249   27   bmse000847   1    
     H26   H   4.7365    -0.2249   28   bmse000847   1    
     H27   H   5.5335    -0.2249   29   bmse000847   1    
     H30   H   4.6675    1.2250    30   bmse000847   1    
     H31   H   3.8705    1.2250    31   bmse000847   1    
     H32   H   11.5957   1.2250    32   bmse000847   1    
     H33   H   10.7987   1.2250    33   bmse000847   1    
     H34   H   2.0000    0.4400    34   bmse000847   1    
     H35   H   13.4662   0.4400    35   bmse000847   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     bmse000847   1    
     O14   O2    BMRB     bmse000847   1    
     O13   O3    BMRB     bmse000847   1    
     O15   O4    BMRB     bmse000847   1    
     C1    C5    BMRB     bmse000847   1    
     C2    C6    BMRB     bmse000847   1    
     C3    C7    BMRB     bmse000847   1    
     C4    C8    BMRB     bmse000847   1    
     C5    C9    BMRB     bmse000847   1    
     C6    C10   BMRB     bmse000847   1    
     C7    C11   BMRB     bmse000847   1    
     C8    C12   BMRB     bmse000847   1    
     C9    C13   BMRB     bmse000847   1    
     C10   C14   BMRB     bmse000847   1    
     C11   C15   BMRB     bmse000847   1    
     H16   H16   BMRB     bmse000847   1    
     H17   H17   BMRB     bmse000847   1    
     H18   H18   BMRB     bmse000847   1    
     H19   H19   BMRB     bmse000847   1    
     H20   H20   BMRB     bmse000847   1    
     H21   H21   BMRB     bmse000847   1    
     H24   H22   BMRB     bmse000847   1    
     H25   H23   BMRB     bmse000847   1    
     H22   H24   BMRB     bmse000847   1    
     H23   H25   BMRB     bmse000847   1    
     H28   H26   BMRB     bmse000847   1    
     H29   H27   BMRB     bmse000847   1    
     H26   H28   BMRB     bmse000847   1    
     H27   H29   BMRB     bmse000847   1    
     H30   H30   BMRB     bmse000847   1    
     H31   H31   BMRB     bmse000847   1    
     H32   H32   BMRB     bmse000847   1    
     H33   H33   BMRB     bmse000847   1    
     H34   H34   BMRB     bmse000847   1    
     H35   H35   BMRB     bmse000847   1    
     O12   O12   ALATIS   bmse000847   1    
     O14   O14   ALATIS   bmse000847   1    
     O13   O13   ALATIS   bmse000847   1    
     O15   O15   ALATIS   bmse000847   1    
     C1    C1    ALATIS   bmse000847   1    
     C2    C2    ALATIS   bmse000847   1    
     C3    C3    ALATIS   bmse000847   1    
     C4    C4    ALATIS   bmse000847   1    
     C5    C5    ALATIS   bmse000847   1    
     C6    C6    ALATIS   bmse000847   1    
     C7    C7    ALATIS   bmse000847   1    
     C8    C8    ALATIS   bmse000847   1    
     C9    C9    ALATIS   bmse000847   1    
     C10   C10   ALATIS   bmse000847   1    
     C11   C11   ALATIS   bmse000847   1    
     H16   H16   ALATIS   bmse000847   1    
     H17   H17   ALATIS   bmse000847   1    
     H18   H18   ALATIS   bmse000847   1    
     H19   H19   ALATIS   bmse000847   1    
     H20   H20   ALATIS   bmse000847   1    
     H21   H21   ALATIS   bmse000847   1    
     H24   H24   ALATIS   bmse000847   1    
     H25   H25   ALATIS   bmse000847   1    
     H22   H22   ALATIS   bmse000847   1    
     H23   H23   ALATIS   bmse000847   1    
     H28   H28   ALATIS   bmse000847   1    
     H29   H29   ALATIS   bmse000847   1    
     H26   H26   ALATIS   bmse000847   1    
     H27   H27   ALATIS   bmse000847   1    
     H30   H30   ALATIS   bmse000847   1    
     H31   H31   ALATIS   bmse000847   1    
     H32   H32   ALATIS   bmse000847   1    
     H33   H33   ALATIS   bmse000847   1    
     H34   H34   ALATIS   bmse000847   1    
     H35   H35   ALATIS   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.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   O12   C10   bmse000847   1    
     2    covalent   SING   O12   H34   bmse000847   1    
     3    covalent   SING   O14   C11   bmse000847   1    
     4    covalent   SING   O14   H35   bmse000847   1    
     5    covalent   DOUB   O13   C10   bmse000847   1    
     6    covalent   DOUB   O15   C11   bmse000847   1    
     7    covalent   SING   C1    C2    bmse000847   1    
     8    covalent   SING   C1    C3    bmse000847   1    
     9    covalent   SING   C1    H16   bmse000847   1    
     10   covalent   SING   C1    H17   bmse000847   1    
     11   covalent   SING   C2    C4    bmse000847   1    
     12   covalent   SING   C2    H18   bmse000847   1    
     13   covalent   SING   C2    H19   bmse000847   1    
     14   covalent   SING   C3    C5    bmse000847   1    
     15   covalent   SING   C3    H20   bmse000847   1    
     16   covalent   SING   C3    H21   bmse000847   1    
     17   covalent   SING   C4    C6    bmse000847   1    
     18   covalent   SING   C4    H22   bmse000847   1    
     19   covalent   SING   C4    H23   bmse000847   1    
     20   covalent   SING   C5    C7    bmse000847   1    
     21   covalent   SING   C5    H24   bmse000847   1    
     22   covalent   SING   C5    H25   bmse000847   1    
     23   covalent   SING   C6    C8    bmse000847   1    
     24   covalent   SING   C6    H26   bmse000847   1    
     25   covalent   SING   C6    H27   bmse000847   1    
     26   covalent   SING   C7    C9    bmse000847   1    
     27   covalent   SING   C7    H28   bmse000847   1    
     28   covalent   SING   C7    H29   bmse000847   1    
     29   covalent   SING   C8    C10   bmse000847   1    
     30   covalent   SING   C8    H30   bmse000847   1    
     31   covalent   SING   C8    H31   bmse000847   1    
     32   covalent   SING   C9    C11   bmse000847   1    
     33   covalent   SING   C9    H32   bmse000847   1    
     34   covalent   SING   C9    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_name
      _Chem_comp_db_link.Entry_relation_type
      _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_

#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

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.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'   bmse000847   1    
     2   methanol               '100% deuterated'     ?   ?                     Solvent     100    %    ?         ?                      bmse000847   1    
     3   TMS                    ?                     ?   ?                     Reference   0.05   mM   ?         ?                      bmse000847   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      bmse000847
   _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   bmse000847   1    
     temperature   298   K    bmse000847   1    

   stop_

save_

############################
#  Computer software used  #
############################

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

   loop_
      _Vendor.Name
      _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_

#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

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_

    #############################
    #  NMR applied experiments  #
    #############################

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000847
   _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_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.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1   1H            text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     1   00.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000847   1    
     1   01.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000847   1    
     2   HH_TOCSY      text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     2   00.png        image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000847   1    
     2   01.png        image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000847   1    
     3   13C           text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     3   00.png        image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000847   1    
     3   01.png        image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000847   1    
     4   DEPT_90       text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     5   DEPT_135      text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     5   00.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000847   1    
     5   01.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000847   1    
     6   1H_13C_HSQC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     6   00.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000847   1    
     6   01.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000847   1    
     7   1H_13C_HMBC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     7   00.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000847   1    
     7   01.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000847   1    
     7   02.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000847   1    
     8   HH_COSY       text/directory   nmr/set01/                      'NMR experiment directory'   bmse000847   1    
     8   00.png        image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000847   1    
     8   01.png        image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000847   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      bmse000847
   _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   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          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      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) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      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

   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.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.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C1    C   13   30.474    4   C5    bmse000847   1    
     2    1   1   1   C1    C   13   30.394    4   C5    bmse000847   1    
     3    1   1   1   C1    C   13   30.237    4   C5    bmse000847   1    
     4    1   1   1   C2    C   13   30.474    4   C6    bmse000847   1    
     5    1   1   1   C2    C   13   30.394    4   C6    bmse000847   1    
     6    1   1   1   C2    C   13   30.237    4   C6    bmse000847   1    
     7    1   1   1   C3    C   13   30.474    4   C7    bmse000847   1    
     8    1   1   1   C3    C   13   30.394    4   C7    bmse000847   1    
     9    1   1   1   C3    C   13   30.237    4   C7    bmse000847   1    
     10   1   1   1   C4    C   13   30.474    4   C8    bmse000847   1    
     11   1   1   1   C4    C   13   30.394    4   C8    bmse000847   1    
     12   1   1   1   C4    C   13   30.237    4   C8    bmse000847   1    
     13   1   1   1   C5    C   13   30.474    4   C9    bmse000847   1    
     14   1   1   1   C5    C   13   30.394    4   C9    bmse000847   1    
     15   1   1   1   C5    C   13   30.237    4   C9    bmse000847   1    
     16   1   1   1   C6    C   13   26.111    1   C10   bmse000847   1    
     17   1   1   1   C7    C   13   26.111    1   C11   bmse000847   1    
     18   1   1   1   C8    C   13   34.960    1   C12   bmse000847   1    
     19   1   1   1   C9    C   13   34.960    1   C13   bmse000847   1    
     20   1   1   1   C10   C   13   177.759   1   C14   bmse000847   1    
     21   1   1   1   C11   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   H24   H   1    1.323     4   H22   bmse000847   1    
     29   1   1   1   H25   H   1    1.323     4   H23   bmse000847   1    
     30   1   1   1   H22   H   1    1.323     4   H24   bmse000847   1    
     31   1   1   1   H23   H   1    1.323     4   H25   bmse000847   1    
     32   1   1   1   H28   H   1    1.592     1   H26   bmse000847   1    
     33   1   1   1   H29   H   1    1.592     1   H27   bmse000847   1    
     34   1   1   1   H26   H   1    1.592     1   H28   bmse000847   1    
     35   1   1   1   H27   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_

    #########################
    #  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                       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

   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'   6493.50649350649   bmse000847   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   bmse000847   1    

   stop_

   loop_
      _Peak.ID
      _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.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.Val
      _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   H28   ?           bmse000847   1    
     2   1   1.592   1   1   1   1   H29   ?           bmse000847   1    
     2   1   1.592   1   1   1   1   H26   ?           bmse000847   1    
     2   1   1.592   1   1   1   1   H27   ?           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   H24   broadpeak   bmse000847   1    
     3   1   1.323   1   1   1   1   H25   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    

   stop_

   loop_
      _Spectral_transition.ID
      _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.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.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

   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   C   13   'Full C'   29761.9047619048   bmse000847   2    

   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   bmse000847   2    

   stop_

   loop_
      _Peak.ID
      _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.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.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   177.759   1   1   1   1   C10   bmse000847   2    
     1   1   177.759   1   1   1   1   C11   bmse000847   2    
     2   1   34.960    1   1   1   1   C8    bmse000847   2    
     2   1   34.960    1   1   1   1   C9    bmse000847   2    
     3   1   30.474    1   1   1   1   C1    bmse000847   2    
     3   1   30.474    1   1   1   1   C2    bmse000847   2    
     3   1   30.474    1   1   1   1   C3    bmse000847   2    
     3   1   30.474    1   1   1   1   C4    bmse000847   2    
     3   1   30.474    1   1   1   1   C5    bmse000847   2    
     4   1   30.394    1   1   1   1   C1    bmse000847   2    
     4   1   30.394    1   1   1   1   C2    bmse000847   2    
     4   1   30.394    1   1   1   1   C3    bmse000847   2    
     4   1   30.394    1   1   1   1   C4    bmse000847   2    
     4   1   30.394    1   1   1   1   C5    bmse000847   2    
     5   1   30.237    1   1   1   1   C1    bmse000847   2    
     5   1   30.237    1   1   1   1   C2    bmse000847   2    
     5   1   30.237    1   1   1   1   C3    bmse000847   2    
     5   1   30.237    1   1   1   1   C4    bmse000847   2    
     5   1   30.237    1   1   1   1   C5    bmse000847   2    
     6   1   26.111    1   1   1   1   C6    bmse000847   2    
     6   1   26.111    1   1   1   1   C7    bmse000847   2    

   stop_

   loop_
      _Spectral_transition.ID
      _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.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.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

   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   C   13   'Full C'   29761.9047619048   bmse000847   3    

   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   bmse000847   3    

   stop_

   loop_
      _Peak.ID
      _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.Phase_val
      _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.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   34.963   1   1   1   1   C8   bmse000847   3    
     1   1   34.963   1   1   1   1   C9   bmse000847   3    
     2   1   30.476   1   1   1   1   C1   bmse000847   3    
     2   1   30.476   1   1   1   1   C2   bmse000847   3    
     2   1   30.476   1   1   1   1   C3   bmse000847   3    
     2   1   30.476   1   1   1   1   C4   bmse000847   3    
     2   1   30.476   1   1   1   1   C5   bmse000847   3    
     3   1   30.396   1   1   1   1   C1   bmse000847   3    
     3   1   30.396   1   1   1   1   C2   bmse000847   3    
     3   1   30.396   1   1   1   1   C3   bmse000847   3    
     3   1   30.396   1   1   1   1   C4   bmse000847   3    
     3   1   30.396   1   1   1   1   C5   bmse000847   3    
     4   1   30.239   1   1   1   1   C1   bmse000847   3    
     4   1   30.239   1   1   1   1   C2   bmse000847   3    
     4   1   30.239   1   1   1   1   C3   bmse000847   3    
     4   1   30.239   1   1   1   1   C4   bmse000847   3    
     4   1   30.239   1   1   1   1   C5   bmse000847   3    
     5   1   26.113   1   1   1   1   C6   bmse000847   3    
     5   1   26.113   1   1   1   1   C7   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

   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'   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.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000847   4    

   stop_

   loop_
      _Peak.ID
      _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.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.Val
      _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.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   C8    bmse000847   4    
     1   2   34.992   1   1   1   1   C9    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   H24   bmse000847   4    
     2   1   1.324    1   1   1   1   H25   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   2   30.272   1   1   1   1   C1    bmse000847   4    
     2   2   30.272   1   1   1   1   C2    bmse000847   4    
     2   2   30.272   1   1   1   1   C3    bmse000847   4    
     2   2   30.272   1   1   1   1   C4    bmse000847   4    
     2   2   30.272   1   1   1   1   C5    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   1   1.592    1   1   1   1   H26   bmse000847   4    
     3   1   1.592    1   1   1   1   H27   bmse000847   4    
     3   2   26.106   1   1   1   1   C6    bmse000847   4    
     3   2   26.106   1   1   1   1   C7    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   1   1.585    1   1   1   1   H26   bmse000847   4    
     4   1   1.585    1   1   1   1   H27   bmse000847   4    
     4   2   34.999   1   1   1   1   C8    bmse000847   4    
     4   2   34.999   1   1   1   1   C9    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   1   1.594    1   1   1   1   H26   bmse000847   4    
     5   1   1.594    1   1   1   1   H27   bmse000847   4    
     5   2   30.224   1   1   1   1   C1    bmse000847   4    
     5   2   30.224   1   1   1   1   C2    bmse000847   4    
     5   2   30.224   1   1   1   1   C3    bmse000847   4    
     5   2   30.224   1   1   1   1   C4    bmse000847   4    
     5   2   30.224   1   1   1   1   C5    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   C6    bmse000847   4    
     6   2   26.100   1   1   1   1   C7    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   H24   bmse000847   4    
     7   1   1.332    1   1   1   1   H25   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   2   26.046   1   1   1   1   C6    bmse000847   4    
     7   2   26.046   1   1   1   1   C7    bmse000847   4    

   stop_

save_
