data_bmse001197
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001197
_Entry.Title
;
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
;
_Entry.Type 'metabolite/natural product'
_Entry.Version_type original
_Entry.Submission_date 2016-06-24
_Entry.Accession_date 2016-06-24
_Entry.Last_release_date 2016-06-24
_Entry.Original_release_date 2016-06-24
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.92
_Entry.Original_NMR_STAR_version 3.1.1.92
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE001197
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 Maria Nesterova M. . . bmse001197
2 Lawrence Clos L. J. II bmse001197
3 Christopher Stancic C. . . bmse001197
4 Mark Anderson M. E. . bmse001197
5 John Markley J. L. . bmse001197
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 Resonance Facility at Madison' NMRFAM bmse001197
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse001197
spectral_peak_list 5 bmse001197
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 17 bmse001197
'1H chemical shifts' 18 bmse001197
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 . . 2016-06-24 . original BMRB . bmse001197
2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001197
3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001197
stop_
save_
###############
# Citations #
###############
save_citation_pubchem
_Citation.Sf_category citations
_Citation.Sf_framecode citation_pubchem
_Citation.Entry_ID bmse001197
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.DOI 10.1093/nar/gkl1031
_Citation.PubMed_ID 17170002
_Citation.Title
;
Database resources of the National Center for Biotechnology Information
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic Acids Research'
_Citation.Journal_volume 35
_Citation.Journal_issue 'Database issue'
_Citation.Journal_ISSN 0305-1048
_Citation.Page_first D1
_Citation.Page_last D2
_Citation.Year 2007
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 David Wheeler D. L. bmse001197 1
2 Tanya Barrett T. . bmse001197 1
3 Dennis Benson D. A. bmse001197 1
4 Stephen Bryant S. H. bmse001197 1
5 Kathi Canese K. . bmse001197 1
6 Vyacheslav Chetvenin V. . bmse001197 1
7 Deanna Church D. M. bmse001197 1
8 Michael DiCuccio M. . bmse001197 1
9 Ron Edgar R. . bmse001197 1
10 Scott Federhen S. . bmse001197 1
11 Lewis Geer L. Y. bmse001197 1
13 Yuri Kapustin Y. . bmse001197 1
14 Oleg Khovayko O. . bmse001197 1
15 David Landsman D. . bmse001197 1
16 David Lipman D. J. bmse001197 1
17 Thomas Madden T. L. bmse001197 1
18 Donna Maglott D. R. bmse001197 1
19 James Ostell J. . bmse001197 1
20 Vadim Miller V. . bmse001197 1
21 Kim Pruitt K. D. bmse001197 1
22 Gregory Schuler G. D. bmse001197 1
23 Edwin Sequeira E. . bmse001197 1
24 Steven Sherry S. T. bmse001197 1
25 Karl Sirotkin K. . bmse001197 1
26 Alexandre Souvorov A. . bmse001197 1
27 Grigory Starchenko G. . bmse001197 1
28 Roman Tatusov R. L. bmse001197 1
29 Tatiana Tatusova T. A. bmse001197 1
30 Lukas Wagner L. . bmse001197 1
31 Eugene Yaschenko E. . bmse001197 1
stop_
save_
save_citation_nmrbot
_Citation.Sf_category citations
_Citation.Sf_framecode citation_nmrbot
_Citation.Entry_ID bmse001197
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.DOI 10.1007/s11306-012-0490-9
_Citation.PubMed_ID PMC3651530
_Citation.Title
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Metabolomics
_Citation.Journal_name_full Metabolomics
_Citation.Journal_volume 9
_Citation.Journal_issue 3
_Citation.Journal_ISSN 1573-3882
_Citation.Page_first 558
_Citation.Page_last 563
_Citation.Year 2013
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 Lawrence Clos L. J. II bmse001197 2
2 M Jofre M. F. . bmse001197 2
3 James Ellinger J. J. . bmse001197 2
4 William Westler W. M. . bmse001197 2
5 John Markley J. L. . bmse001197 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse001197
_Assembly.ID 1
_Assembly.Name '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid'
_Assembly.Number_of_components 1
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
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 '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid' 1 $entity_1 yes native no no bmse001197 1
stop_
loop_
_Atom.Assembly_atom_ID
_Atom.Entity_assembly_ID
_Atom.Entity_ID
_Atom.Comp_index_ID
_Atom.Seq_ID
_Atom.Comp_ID
_Atom.Atom_ID
_Atom.Type_symbol
_Atom.Entry_ID
_Atom.Assembly_ID
1 1 1 1 1 BMET001197 O23 O bmse001197 1
2 1 1 1 1 BMET001197 O22 O bmse001197 1
3 1 1 1 1 BMET001197 O20 O bmse001197 1
4 1 1 1 1 BMET001197 O21 O bmse001197 1
5 1 1 1 1 BMET001197 O18 O bmse001197 1
6 1 1 1 1 BMET001197 O19 O bmse001197 1
7 1 1 1 1 BMET001197 C12 C bmse001197 1
8 1 1 1 1 BMET001197 C11 C bmse001197 1
9 1 1 1 1 BMET001197 C14 C bmse001197 1
10 1 1 1 1 BMET001197 C10 C bmse001197 1
11 1 1 1 1 BMET001197 C16 C bmse001197 1
12 1 1 1 1 BMET001197 C15 C bmse001197 1
13 1 1 1 1 BMET001197 C6 C bmse001197 1
14 1 1 1 1 BMET001197 C8 C bmse001197 1
15 1 1 1 1 BMET001197 C17 C bmse001197 1
16 1 1 1 1 BMET001197 C4 C bmse001197 1
17 1 1 1 1 BMET001197 C2 C bmse001197 1
18 1 1 1 1 BMET001197 C9 C bmse001197 1
19 1 1 1 1 BMET001197 C5 C bmse001197 1
20 1 1 1 1 BMET001197 C7 C bmse001197 1
21 1 1 1 1 BMET001197 C1 C bmse001197 1
22 1 1 1 1 BMET001197 C3 C bmse001197 1
23 1 1 1 1 BMET001197 C13 C bmse001197 1
24 1 1 1 1 BMET001197 H43 H bmse001197 1
25 1 1 1 1 BMET001197 H42 H bmse001197 1
26 1 1 1 1 BMET001197 H36 H bmse001197 1
27 1 1 1 1 BMET001197 H37 H bmse001197 1
28 1 1 1 1 BMET001197 H40 H bmse001197 1
29 1 1 1 1 BMET001197 H41 H bmse001197 1
30 1 1 1 1 BMET001197 H33 H bmse001197 1
31 1 1 1 1 BMET001197 H27 H bmse001197 1
32 1 1 1 1 BMET001197 H28 H bmse001197 1
33 1 1 1 1 BMET001197 H29 H bmse001197 1
34 1 1 1 1 BMET001197 H34 H bmse001197 1
35 1 1 1 1 BMET001197 H35 H bmse001197 1
36 1 1 1 1 BMET001197 H38 H bmse001197 1
37 1 1 1 1 BMET001197 H39 H bmse001197 1
38 1 1 1 1 BMET001197 H26 H bmse001197 1
39 1 1 1 1 BMET001197 H25 H bmse001197 1
40 1 1 1 1 BMET001197 H24 H bmse001197 1
41 1 1 1 1 BMET001197 H32 H bmse001197 1
42 1 1 1 1 BMET001197 H30 H bmse001197 1
43 1 1 1 1 BMET001197 H31 H bmse001197 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse001197
_Entity.ID 1
_Entity.Name '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic 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.Nonpolymer_comp_ID BMET001197
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Formula_weight 320.3371
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 BMET001197 $chem_comp_1 bmse001197 1
stop_
loop_
_Entity_atom_list.ID
_Entity_atom_list.Comp_index_ID
_Entity_atom_list.Comp_ID
_Entity_atom_list.Atom_ID
_Entity_atom_list.Entry_ID
_Entity_atom_list.Entity_ID
1 1 BMET001197 O23 bmse001197 1
2 1 BMET001197 O22 bmse001197 1
3 1 BMET001197 O20 bmse001197 1
4 1 BMET001197 O21 bmse001197 1
5 1 BMET001197 O18 bmse001197 1
6 1 BMET001197 O19 bmse001197 1
7 1 BMET001197 C12 bmse001197 1
8 1 BMET001197 C11 bmse001197 1
9 1 BMET001197 C14 bmse001197 1
10 1 BMET001197 C10 bmse001197 1
11 1 BMET001197 C16 bmse001197 1
12 1 BMET001197 C15 bmse001197 1
13 1 BMET001197 C6 bmse001197 1
14 1 BMET001197 C8 bmse001197 1
15 1 BMET001197 C17 bmse001197 1
16 1 BMET001197 C4 bmse001197 1
17 1 BMET001197 C2 bmse001197 1
18 1 BMET001197 C9 bmse001197 1
19 1 BMET001197 C5 bmse001197 1
20 1 BMET001197 C7 bmse001197 1
21 1 BMET001197 C1 bmse001197 1
22 1 BMET001197 C3 bmse001197 1
23 1 BMET001197 C13 bmse001197 1
24 1 BMET001197 H43 bmse001197 1
25 1 BMET001197 H42 bmse001197 1
26 1 BMET001197 H36 bmse001197 1
27 1 BMET001197 H37 bmse001197 1
28 1 BMET001197 H40 bmse001197 1
29 1 BMET001197 H41 bmse001197 1
30 1 BMET001197 H33 bmse001197 1
31 1 BMET001197 H27 bmse001197 1
32 1 BMET001197 H28 bmse001197 1
33 1 BMET001197 H29 bmse001197 1
34 1 BMET001197 H34 bmse001197 1
35 1 BMET001197 H35 bmse001197 1
36 1 BMET001197 H38 bmse001197 1
37 1 BMET001197 H39 bmse001197 1
38 1 BMET001197 H26 bmse001197 1
39 1 BMET001197 H25 bmse001197 1
40 1 BMET001197 H24 bmse001197 1
41 1 BMET001197 H32 bmse001197 1
42 1 BMET001197 H30 bmse001197 1
43 1 BMET001197 H31 bmse001197 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 bmse001197
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Superkingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001197 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 bmse001197
_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 $entity_1 'chemical synthesis' bmse001197 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 bmse001197
_Chem_comp.ID BMET001197
_Chem_comp.Provenance BMRB
_Chem_comp.Name '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code BMET001197
_Chem_comp.Initial_date 2016-06-24
_Chem_comp.Number_atoms_all 43
_Chem_comp.Number_atoms_nh 23
_Chem_comp.InChI_code InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula C17H20O6
_Chem_comp.Formula_weight 320.3371
_Chem_comp.Formula_mono_iso_wt_nat 320.125988360001
_Chem_comp.Formula_mono_iso_wt_13C 337.183020606001
_Chem_comp.Formula_mono_iso_wt_15N 320.125988360001
_Chem_comp.Formula_mono_iso_wt_13C_15N 337.183020606001
_Chem_comp.Image_file_name bmse001197.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001197.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
'Mycophenolic acid' name bmse001197 BMET001197
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
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001197 BMET001197
CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001197 BMET001197
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 SMILES_ISOMERIC RDKit 2016.03.1 bmse001197 BMET001197
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 SMILES_CANONICAL RDKit 2016.03.1 bmse001197 BMET001197
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O SMILES OpenBabel 2.3.2 bmse001197 BMET001197
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O SMILES_CANONICAL OpenBabel 2.3.2 bmse001197 BMET001197
HPNSFSBZBAHARI-RUDMXATFSA-N INCHI_KEY OpenBabel 2.3.2 bmse001197 BMET001197
HPNSFSBZBAHARI-RUDMXATFSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001197 BMET001197
HPNSFSBZBAHARI-RUDMXATFSA-N INCHI_KEY RDKit 2016.03.1 bmse001197 BMET001197
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHI OpenBabel 2.3.2 bmse001197 BMET001197
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHI PUBCHEM_IUPAC na bmse001197 BMET001197
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHI RDKit 2016.03.1 bmse001197 BMET001197
O1Cc2c(c(O)c(CC=C(CCC(O)=O)C)c(OC)c2C)C1=O SMILES RDKit 2016.03.1 bmse001197 BMET001197
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHI ALATIS 1.0 bmse001197 BMET001197
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001197 BMET001197
'(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid' PUBCHEM_IUPAC_NAME na na bmse001197 BMET001197
'(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001197 BMET001197
'(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001197 BMET001197
'(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001197 BMET001197
'(E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001197 BMET001197
'MYCOPHENOLIC ACID' 'SYSTEMATIC NAME' na na bmse001197 BMET001197
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Aromatic_flag
_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
O23 O N 0 no 11.861 -0.155 1 bmse001197 BMET001197
O22 O N 0 no 7.7331 -1.155 2 bmse001197 BMET001197
O20 O N 0 no 9.4651 1.845 3 bmse001197 BMET001197
O21 O N 0 no 11.588 1.6002 4 bmse001197 BMET001197
O18 O N 0 no 2.5369 0.845 5 bmse001197 BMET001197
O19 O N 0 no 3.403 -0.655 6 bmse001197 BMET001197
C12 C N 0 yes 10.3312 -0.655 7 bmse001197 BMET001197
C11 C N 0 yes 8.5991 0.345 8 bmse001197 BMET001197
C14 C N 0 yes 10.3312 0.345 9 bmse001197 BMET001197
C10 C N 0 yes 9.4651 -1.155 10 bmse001197 BMET001197
C16 C N 0 yes 8.5991 -0.655 11 bmse001197 BMET001197
C15 C N 0 yes 9.4651 0.845 12 bmse001197 BMET001197
C6 C N 0 no 7.7331 0.845 13 bmse001197 BMET001197
C8 C N 0 no 11.2774 -0.9597 14 bmse001197 BMET001197
C17 C N 0 no 11.2774 0.6497 15 bmse001197 BMET001197
C4 C N 0 no 6.8671 0.345 16 bmse001197 BMET001197
C2 C N 0 no 9.4651 -2.155 17 bmse001197 BMET001197
C9 C N 0 no 6.001 0.845 18 bmse001197 BMET001197
C5 C N 0 no 5.135 0.345 19 bmse001197 BMET001197
C7 C N 0 no 4.269 0.845 20 bmse001197 BMET001197
C1 C N 0 no 6.001 1.845 21 bmse001197 BMET001197
C3 C N 0 no 7.7331 -2.155 22 bmse001197 BMET001197
C13 C N 0 no 3.403 0.345 23 bmse001197 BMET001197
H43 H N 0 no 8.1316 1.32 24 bmse001197 BMET001197
H42 H N 0 no 7.3346 1.32 25 bmse001197 BMET001197
H36 H N 0 no 11.0264 -1.5266 26 bmse001197 BMET001197
H37 H N 0 no 11.8148 -1.269 27 bmse001197 BMET001197
H40 H N 0 no 6.8671 -0.275 28 bmse001197 BMET001197
H41 H N 0 no 8.8451 -2.155 29 bmse001197 BMET001197
H33 H N 0 no 9.4651 -2.775 30 bmse001197 BMET001197
H27 H N 0 no 10.0851 -2.155 31 bmse001197 BMET001197
H28 H N 0 no 4.7365 -0.1299 32 bmse001197 BMET001197
H29 H N 0 no 5.5335 -0.1299 33 bmse001197 BMET001197
H34 H N 0 no 4.6675 1.32 34 bmse001197 BMET001197
H35 H N 0 no 3.8705 1.32 35 bmse001197 BMET001197
H38 H N 0 no 6.621 1.845 36 bmse001197 BMET001197
H39 H N 0 no 6.001 2.465 37 bmse001197 BMET001197
H26 H N 0 no 5.381 1.845 38 bmse001197 BMET001197
H25 H N 0 no 8.9282 2.155 39 bmse001197 BMET001197
H24 H N 0 no 7.1131 -2.155 40 bmse001197 BMET001197
H32 H N 0 no 7.7331 -2.775 41 bmse001197 BMET001197
H30 H N 0 no 8.3531 -2.155 42 bmse001197 BMET001197
H31 H N 0 no 2.0 0.535 43 bmse001197 BMET001197
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.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING O23 C8 no N 1 bmse001197 BMET001197
2 ester SING O23 C17 no N 2 bmse001197 BMET001197
3 covalent SING O22 C16 no N 3 bmse001197 BMET001197
4 covalent SING O22 C3 no N 4 bmse001197 BMET001197
5 covalent SING O20 C15 no N 5 bmse001197 BMET001197
6 covalent SING O20 H25 no N 6 bmse001197 BMET001197
7 carbonyl DOUB O21 C17 no N 7 bmse001197 BMET001197
8 ester SING O18 C13 no N 8 bmse001197 BMET001197
9 covalent SING O18 H31 no N 9 bmse001197 BMET001197
10 carbonyl DOUB O19 C13 no N 10 bmse001197 BMET001197
11 covalent AROM C12 C14 yes N 11 bmse001197 BMET001197
12 covalent AROM C12 C10 yes N 12 bmse001197 BMET001197
13 covalent SING C12 C8 no N 13 bmse001197 BMET001197
14 covalent AROM C11 C16 yes N 14 bmse001197 BMET001197
15 covalent AROM C11 C15 yes N 15 bmse001197 BMET001197
16 covalent SING C11 C6 no N 16 bmse001197 BMET001197
17 covalent AROM C14 C15 yes N 17 bmse001197 BMET001197
18 covalent SING C14 C17 no N 18 bmse001197 BMET001197
19 covalent AROM C10 C16 yes N 19 bmse001197 BMET001197
20 covalent SING C10 C2 no N 20 bmse001197 BMET001197
21 covalent SING C6 C4 no N 21 bmse001197 BMET001197
22 covalent SING C6 H43 no N 22 bmse001197 BMET001197
23 covalent SING C6 H42 no N 23 bmse001197 BMET001197
24 covalent SING C8 H36 no N 24 bmse001197 BMET001197
25 covalent SING C8 H37 no N 25 bmse001197 BMET001197
26 covalent DOUB C4 C9 no E 26 bmse001197 BMET001197
27 covalent SING C4 H40 no N 27 bmse001197 BMET001197
28 covalent SING C2 H41 no N 28 bmse001197 BMET001197
29 covalent SING C2 H33 no N 29 bmse001197 BMET001197
30 covalent SING C2 H27 no N 30 bmse001197 BMET001197
31 covalent SING C9 C5 no N 31 bmse001197 BMET001197
32 covalent SING C9 C1 no N 32 bmse001197 BMET001197
33 covalent SING C5 C7 no N 33 bmse001197 BMET001197
34 covalent SING C5 H28 no N 34 bmse001197 BMET001197
35 covalent SING C5 H29 no N 35 bmse001197 BMET001197
36 covalent SING C7 C13 no N 36 bmse001197 BMET001197
37 covalent SING C7 H34 no N 37 bmse001197 BMET001197
38 covalent SING C7 H35 no N 38 bmse001197 BMET001197
39 covalent SING C1 H38 no N 39 bmse001197 BMET001197
40 covalent SING C1 H39 no N 40 bmse001197 BMET001197
41 covalent SING C1 H26 no N 41 bmse001197 BMET001197
42 covalent SING C3 H24 no N 42 bmse001197 BMET001197
43 covalent SING C3 H32 no N 43 bmse001197 BMET001197
44 covalent SING C3 H30 no N 44 bmse001197 BMET001197
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_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
yes MMCD cq_14375 . . bmse001197 BMET001197
yes PDB MOA comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001197 BMET001197
yes PubChem 446541 cid . bmse001197 BMET001197
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_pubchem bmse001197 BMET001197
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001197
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_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.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Mycophenolic acid' 'M5255 Sigma' bmse001197 1
2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001197 1
3 TMS . . . . . reference 0.05 % . . . bmse001197 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 bmse001197
_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
pressure 1 . atm bmse001197 1
temperature 298 0.1 K bmse001197 1
stop_
save_
############################
# Computer software used #
############################
save_software_topspin
_Software.Sf_category software
_Software.Sf_framecode software_topspin
_Software.Entry_ID bmse001197
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001197 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001197 1
'data analysis' bmse001197 1
'peak picking' bmse001197 1
processing bmse001197 1
stop_
save_
save_software_nmrbot
_Software.Sf_category software
_Software.Sf_framecode software_nmrbot
_Software.Entry_ID bmse001197
_Software.ID 2
_Software.Name NMRbot
_Software.Version 20140226
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001197 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001197 2
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $citation_nmrbot bmse001197 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_kerry
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode kerry
_NMR_spectrometer.Entry_ID bmse001197
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'equipped with SampleJet automated sample changer'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III'
_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 bmse001197
_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 $kerry bmse001197 1
2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001197 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001197 1
1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001197 1
1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001197 1
2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001197 1
2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001197 1
3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001197 1
3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001197 1
3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001197 1
4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001197 1
4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001197 1
4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001197 1
5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001197 1
5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001197 1
5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001197 1
6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001197 1
6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001197 1
6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001197 1
7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001197 1
8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001197 1
8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001197 1
9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001197 1
9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001197 1
10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001197 1
10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001197 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref_set01
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_ref_set01
_Chem_shift_reference.Entry_ID bmse001197
_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
C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001197 1
H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001197 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_chem_shift_set01
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set01
_Assigned_chem_shift_list.Entry_ID bmse001197
_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_ref_set01
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 bmse001197 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001197 1
3 '1D 13C' 1 $sample_1 bmse001197 1
4 '1D DEPT90' 1 $sample_1 bmse001197 1
5 '1D DEPT135' 1 $sample_1 bmse001197 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001197 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001197 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001197 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001197 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_topspin bmse001197 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 7 1 1 1 BMET001197 C12 C 13 116.7258 1 bmse001197 1
2 8 1 1 1 BMET001197 C11 C 13 122.0674 1 bmse001197 1
3 9 1 1 1 BMET001197 C14 C 13 106.3672 1 bmse001197 1
4 10 1 1 1 BMET001197 C10 C 13 144.0345 1 bmse001197 1
5 11 1 1 1 BMET001197 C16 C 13 163.6413 1 bmse001197 1
6 12 1 1 1 BMET001197 C15 C 13 153.6409 1 bmse001197 1
7 13 1 1 1 BMET001197 C6 C 13 22.5882 1 bmse001197 1
8 14 1 1 1 BMET001197 C8 C 13 70.0686 1 bmse001197 1
9 15 1 1 1 BMET001197 C17 C 13 172.9515 1 bmse001197 1
10 16 1 1 1 BMET001197 C4 C 13 122.8988 1 bmse001197 1
11 17 1 1 1 BMET001197 C2 C 13 11.5812 1 bmse001197 1
12 18 1 1 1 BMET001197 C9 C 13 133.8743 1 bmse001197 1
13 19 1 1 1 BMET001197 C5 C 13 32.6603 1 bmse001197 1
14 20 1 1 1 BMET001197 C7 C 13 34.2158 1 bmse001197 1
15 21 1 1 1 BMET001197 C1 C 13 16.1496 1 bmse001197 1
16 22 1 1 1 BMET001197 C3 C 13 61.0176 1 bmse001197 1
17 23 1 1 1 BMET001197 C13 C 13 179.0958 1 bmse001197 1
18 24 1 1 1 BMET001197 H43 H 1 3.3827 1 bmse001197 1
19 25 1 1 1 BMET001197 H42 H 1 3.3827 1 bmse001197 1
20 26 1 1 1 BMET001197 H36 H 1 5.1932 1 bmse001197 1
21 27 1 1 1 BMET001197 H37 H 1 5.1932 1 bmse001197 1
22 28 1 1 1 BMET001197 H40 H 1 5.255 1 bmse001197 1
23 29 1 1 1 BMET001197 H41 H 1 2.1486 1 bmse001197 1
24 30 1 1 1 BMET001197 H33 H 1 2.1486 1 bmse001197 1
25 31 1 1 1 BMET001197 H27 H 1 2.1486 1 bmse001197 1
26 32 1 1 1 BMET001197 H28 H 1 2.4359 1 bmse001197 1
27 33 1 1 1 BMET001197 H29 H 1 2.4359 1 bmse001197 1
28 34 1 1 1 BMET001197 H34 H 1 2.3064 1 bmse001197 1
29 35 1 1 1 BMET001197 H35 H 1 2.3064 1 bmse001197 1
30 36 1 1 1 BMET001197 H38 H 1 1.8087 1 bmse001197 1
31 37 1 1 1 BMET001197 H39 H 1 1.8087 1 bmse001197 1
32 38 1 1 1 BMET001197 H26 H 1 1.8087 1 bmse001197 1
33 40 1 1 1 BMET001197 H24 H 1 3.7536 1 bmse001197 1
34 41 1 1 1 BMET001197 H32 H 1 3.7536 1 bmse001197 1
35 42 1 1 1 BMET001197 H30 H 1 3.7536 1 bmse001197 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01
_Spectral_peak_list.Entry_ID bmse001197
_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 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 16.03 ppm bmse001197 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_topspin bmse001197 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 1
2 bmse001197 1
3 bmse001197 1
4 bmse001197 1
5 bmse001197 1
6 bmse001197 1
7 bmse001197 1
8 bmse001197 1
9 bmse001197 1
10 bmse001197 1
11 bmse001197 1
12 bmse001197 1
13 bmse001197 1
14 bmse001197 1
15 bmse001197 1
16 bmse001197 1
17 bmse001197 1
18 bmse001197 1
19 bmse001197 1
20 bmse001197 1
21 bmse001197 1
22 bmse001197 1
23 bmse001197 1
24 bmse001197 1
25 bmse001197 1
26 bmse001197 1
27 bmse001197 1
28 bmse001197 1
29 bmse001197 1
30 bmse001197 1
31 bmse001197 1
32 bmse001197 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 0.34 'relative height' bmse001197 1
2 0.35 'relative height' bmse001197 1
3 0.41 'relative height' bmse001197 1
4 0.68 'relative height' bmse001197 1
5 0.68 'relative height' bmse001197 1
6 0.40 'relative height' bmse001197 1
7 0.24 'relative height' bmse001197 1
8 0.35 'relative height' bmse001197 1
9 0.34 'relative height' bmse001197 1
10 4.44 'relative height' bmse001197 1
11 0.15 'relative height' bmse001197 1
12 0.19 'relative height' bmse001197 1
13 0.20 'relative height' bmse001197 1
14 0.22 'relative height' bmse001197 1
15 0.27 'relative height' bmse001197 1
16 0.32 'relative height' bmse001197 1
17 0.40 'relative height' bmse001197 1
18 15.00 'relative height' bmse001197 1
19 1.66 'relative height' bmse001197 1
20 1.57 'relative height' bmse001197 1
21 0.89 'relative height' bmse001197 1
22 0.98 'relative height' bmse001197 1
23 2.05 'relative height' bmse001197 1
24 1.04 'relative height' bmse001197 1
25 0.65 'relative height' bmse001197 1
26 1.54 'relative height' bmse001197 1
27 1.03 'relative height' bmse001197 1
28 1.21 'relative height' bmse001197 1
29 0.61 'relative height' bmse001197 1
30 9.22 'relative height' bmse001197 1
31 4.84 'relative height' bmse001197 1
32 4.83 'relative height' bmse001197 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 5.2650 bmse001197 1
2 1 5.2625 bmse001197 1
3 1 5.2535 bmse001197 1
4 1 5.2511 bmse001197 1
5 1 5.2486 bmse001197 1
6 1 5.2462 bmse001197 1
7 1 5.2396 bmse001197 1
8 1 5.2373 bmse001197 1
9 1 5.2348 bmse001197 1
10 1 5.1975 bmse001197 1
11 1 3.7739 bmse001197 1
12 1 3.7710 bmse001197 1
13 1 3.7699 bmse001197 1
14 1 3.7689 bmse001197 1
15 1 3.7670 bmse001197 1
16 1 3.7651 bmse001197 1
17 1 3.7631 bmse001197 1
18 1 3.7564 bmse001197 1
19 1 3.3931 bmse001197 1
20 1 3.3794 bmse001197 1
21 1 2.4541 bmse001197 1
22 1 2.4527 bmse001197 1
23 1 2.4391 bmse001197 1
24 1 2.4347 bmse001197 1
25 1 2.4323 bmse001197 1
26 1 2.4222 bmse001197 1
27 1 2.3209 bmse001197 1
28 1 2.3049 bmse001197 1
29 1 2.2900 bmse001197 1
30 1 2.1468 bmse001197 1
31 1 1.8049 bmse001197 1
32 1 1.8037 bmse001197 1
stop_
save_
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001197
_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 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 248.61 ppm bmse001197 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_topspin bmse001197 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 3
2 bmse001197 3
3 bmse001197 3
4 bmse001197 3
5 bmse001197 3
6 bmse001197 3
7 bmse001197 3
8 bmse001197 3
9 bmse001197 3
10 bmse001197 3
11 bmse001197 3
12 bmse001197 3
13 bmse001197 3
14 bmse001197 3
15 bmse001197 3
16 bmse001197 3
17 bmse001197 3
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 0.93 'relative height' bmse001197 3
2 1.03 'relative height' bmse001197 3
3 1.36 'relative height' bmse001197 3
4 1.27 'relative height' bmse001197 3
5 1.28 'relative height' bmse001197 3
6 1.28 'relative height' bmse001197 3
7 2.07 'relative height' bmse001197 3
8 0.87 'relative height' bmse001197 3
9 1.24 'relative height' bmse001197 3
10 0.48 'relative height' bmse001197 3
11 1.70 'relative height' bmse001197 3
12 1.36 'relative height' bmse001197 3
13 2.46 'relative height' bmse001197 3
14 2.21 'relative height' bmse001197 3
15 1.33 'relative height' bmse001197 3
16 1.63 'relative height' bmse001197 3
17 2.70 'relative height' bmse001197 3
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 1 179.0958 bmse001197 3
2 1 172.9515 bmse001197 3
3 1 163.6413 bmse001197 3
4 1 153.6409 bmse001197 3
5 1 144.0345 bmse001197 3
6 1 133.8743 bmse001197 3
7 1 122.9329 bmse001197 3
8 1 122.0674 bmse001197 3
9 1 116.7258 bmse001197 3
10 1 106.3672 bmse001197 3
11 1 70.0686 bmse001197 3
12 1 61.0176 bmse001197 3
13 1 34.2158 bmse001197 3
14 1 32.6603 bmse001197 3
15 1 22.5882 bmse001197 3
16 1 16.1496 bmse001197 3
17 1 11.5812 bmse001197 3
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 23 179.0958 1 17 1 1 1 BMET001197 C13 bmse001197 3
10 1 9 106.3672 1 3 1 1 1 BMET001197 C14 bmse001197 3
11 1 14 70.0686 1 8 1 1 1 BMET001197 C8 bmse001197 3
12 1 22 61.0176 1 16 1 1 1 BMET001197 C3 bmse001197 3
13 1 20 34.2158 1 14 1 1 1 BMET001197 C7 bmse001197 3
14 1 19 32.6603 1 13 1 1 1 BMET001197 C5 bmse001197 3
15 1 13 22.5882 1 7 1 1 1 BMET001197 C6 bmse001197 3
16 1 21 16.1496 1 15 1 1 1 BMET001197 C1 bmse001197 3
17 1 17 11.5812 1 11 1 1 1 BMET001197 C2 bmse001197 3
2 1 15 172.9515 1 9 1 1 1 BMET001197 C17 bmse001197 3
3 1 11 163.6413 1 5 1 1 1 BMET001197 C16 bmse001197 3
4 1 12 153.6409 1 6 1 1 1 BMET001197 C15 bmse001197 3
5 1 10 144.0345 1 4 1 1 1 BMET001197 C10 bmse001197 3
6 1 18 133.8743 1 12 1 1 1 BMET001197 C9 bmse001197 3
7 1 16 122.9329 1 10 1 1 1 BMET001197 C4 bmse001197 3
8 1 8 122.0674 1 2 1 1 1 BMET001197 C11 bmse001197 3
9 1 7 116.7258 1 1 1 1 1 BMET001197 C12 bmse001197 3
stop_
save_
save_spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Entry_ID bmse001197
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001197 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_topspin bmse001197 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 4
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 15.00 'relative height' bmse001197 4
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 1 122.9278 bmse001197 4
stop_
save_
save_spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Entry_ID bmse001197
_Spectral_peak_list.ID 5
_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 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001197 5
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_topspin bmse001197 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 5
2 bmse001197 5
3 bmse001197 5
4 bmse001197 5
5 bmse001197 5
6 bmse001197 5
7 bmse001197 5
8 bmse001197 5
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 13.92 'relative height' bmse001197 5
2 -12.63 'relative height' bmse001197 5
3 15.00 'relative height' bmse001197 5
4 -13.53 'relative height' bmse001197 5
5 -14.69 'relative height' bmse001197 5
6 -14.46 'relative height' bmse001197 5
7 9.95 'relative height' bmse001197 5
8 14.80 'relative height' bmse001197 5
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 1 122.9273 bmse001197 5
2 1 70.0646 bmse001197 5
3 1 61.0110 bmse001197 5
4 1 34.2080 bmse001197 5
5 1 32.6542 bmse001197 5
6 1 22.5807 bmse001197 5
7 1 16.1486 bmse001197 5
8 1 11.5744 bmse001197 5
stop_
save_
save_spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Entry_ID bmse001197
_Spectral_peak_list.ID 6
_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 'F1: 13C, F2: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 165.64 ppm bmse001197 6
2 H 1 'Full H' 12.99 ppm bmse001197 6
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_topspin bmse001197 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001197 6
2 bmse001197 6
3 bmse001197 6
4 bmse001197 6
5 bmse001197 6
6 bmse001197 6
7 bmse001197 6
8 bmse001197 6
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 77093.78 'absolute height' bmse001197 6
2 287190.55 'absolute height' bmse001197 6
3 288215.90 'absolute height' bmse001197 6
4 129131.47 'absolute height' bmse001197 6
5 136408.68 'absolute height' bmse001197 6
6 161913.00 'absolute height' bmse001197 6
7 183139.12 'absolute height' bmse001197 6
8 163479.46 'absolute height' bmse001197 6
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 1 122.8988 bmse001197 6
1 2 5.2550 bmse001197 6
2 1 70.0033 bmse001197 6
2 2 5.1932 bmse001197 6
3 1 61.0411 bmse001197 6
3 2 3.7536 bmse001197 6
4 1 34.1451 bmse001197 6
4 2 2.3064 bmse001197 6
5 1 32.6784 bmse001197 6
5 2 2.4359 bmse001197 6
6 1 22.7047 bmse001197 6
6 2 3.3827 bmse001197 6
7 1 16.1925 bmse001197 6
7 2 1.8087 bmse001197 6
8 1 11.6164 bmse001197 6
8 2 2.1486 bmse001197 6
stop_
save_