data_bmse000923
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000923
_Entry.Title L_thyroxine
_Entry.Version_type update
_Entry.Submission_date 2012-02-17
_Entry.Accession_date 2012-02-17
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2012-02-17
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1.1.21
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000923
_Entry.BMRB_internal_directory_name L_thyroxine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000923
2 Mark Anderson E. bmse000923
3 John Markley L. bmse000923
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 bmse000923
2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000923
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000923
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 17 bmse000923
'1H chemical shifts' 9 bmse000923
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2012-02-17 2012-02-17 original BMRB 'Original spectra from MMC' bmse000923
2 . . 2012-03-26 2012-02-17 update BMRB 'removed existing spectral peaks' bmse000923
3 . . 2012-03-26 2012-02-17 update BMRB 'Updating or adding transitions and assignments - again' bmse000923
4 . . 2012-07-24 2012-02-17 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000923
5 . . 2012-09-13 2012-02-17 update BMRB 'Added PubChem SID 144080924 to database loop' bmse000923
6 . . 2012-09-18 2012-02-17 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000923
7 . . 2012-10-17 2012-02-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000923
8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000923
9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000923
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000923
_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. bmse000923 1
2 T. Barrett T. ? bmse000923 1
3 D. Benson D. A. bmse000923 1
4 S. Bryant S. H. bmse000923 1
5 K. Canese K. ? bmse000923 1
6 V. Chetvenin V. ? bmse000923 1
7 D. Church D. M. bmse000923 1
8 M. DiCuccio M. ? bmse000923 1
9 R. Edgar R. ? bmse000923 1
10 S. Federhen S. ? bmse000923 1
11 L. Geer L. Y. bmse000923 1
12 W. Helmberg W. ? bmse000923 1
13 Y. Kapustin Y. ? bmse000923 1
14 D. Kenton D. L. bmse000923 1
15 O. Khovayko O. ? bmse000923 1
16 D. Lipman D. J. bmse000923 1
17 T. Madden T. L. bmse000923 1
18 D. Maglott D. R. bmse000923 1
19 J. Ostell J. ? bmse000923 1
20 K. Pruitt K. D. bmse000923 1
21 G. Schuler G. D. bmse000923 1
22 L. Schriml L. M. bmse000923 1
23 E. Sequeira E. ? bmse000923 1
24 S. Sherry S. T. bmse000923 1
25 K. Sirotkin K. ? bmse000923 1
26 A. Souvorov A. ? bmse000923 1
27 G. Starchenko G. ? bmse000923 1
28 T. Suzek T. O. bmse000923 1
29 R. Tatusov R. ? bmse000923 1
30 T. Tatusova T. A. bmse000923 1
31 L. Bagner L. ? bmse000923 1
32 E. Yaschenko E. ? bmse000923 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000923
_Assembly.ID 1
_Assembly.Name L-Thyroxine
_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 L-Thyroxine 1 $L-Thyroxine yes native no no bmse000923 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_L-Thyroxine
_Entity.Sf_category entity
_Entity.Sf_framecode L-Thyroxine
_Entity.Entry_ID bmse000923
_Entity.ID 1
_Entity.Name L-Thyroxine
_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 bmse000923 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 bmse000923
_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 $L-Thyroxine 'not applicable' bmse000923 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 bmse000923
_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 $L-Thyroxine 'chemical synthesis' bmse000923 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 bmse000923
_Chem_comp.ID 1
_Chem_comp.Name L-Thyroxine
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000923
_Chem_comp.InChI_code InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C15 H11 N O4 I4'
_Chem_comp.Formula_weight 776.87002
_Chem_comp.Formula_mono_iso_wt_nat 776.6866798467
_Chem_comp.Formula_mono_iso_wt_13C 791.7370024137
_Chem_comp.Formula_mono_iso_wt_15N 777.6837147399
_Chem_comp.Formula_mono_iso_wt_13C_15N 792.7340373069
_Chem_comp.Image_file_name bmse000923.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000923.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
L-Thyroxine synonym bmse000923 1
Levoxyl synonym bmse000923 1
Thyratabs synonym bmse000923 1
Tetramet synonym bmse000923 1
thyroxine synonym bmse000923 1
Thyrax synonym bmse000923 1
Thyroxinal synonym bmse000923 1
levothyroxine synonym bmse000923 1
T4 synonym bmse000923 1
THX synonym bmse000923 1
Synthroid synonym bmse000923 1
Levothroid synonym bmse000923 1
Laevothyroxinum synonym bmse000923 1
Levothyroxine synonym bmse000923 1
3,5,3',5'-Tetraiodo-L-Thyronine synonym bmse000923 1
Levothyroxinum synonym bmse000923 1
'Levothyroxine sodium' synonym bmse000923 1
L-Thyroxin synonym bmse000923 1
levothyroxin synonym bmse000923 1
'Forthyron (TN)' synonym bmse000923 1
(-)-Thyroxine synonym bmse000923 1
L-T4 synonym bmse000923 1
3,5,3',5'-Tetraiodothyronine synonym bmse000923 1
Henning synonym bmse000923 1
Thyroxin synonym bmse000923 1
3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine synonym bmse000923 1
Thyroxine synonym bmse000923 1
L-3,5,3',5'-Tetraiodothyronine synonym bmse000923 1
Tetraiodothyronine synonym bmse000923 1
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine synonym bmse000923 1
4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine synonym bmse000923 1
d-Thyroxine synonym bmse000923 1
L-thyroxine synonym bmse000923 1
3,5,3'5'-Tetraiodo-L-thyronine synonym bmse000923 1
3,3',5,5''-Tetraiodo-L-thyronine synonym bmse000923 1
O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine synonym bmse000923 1
'Thyroxine I 125' synonym bmse000923 1
DL-Thyroxin synonym bmse000923 1
'Thyroxine iodine' synonym bmse000923 1
3,3',5,5'-Tetraiodo-L-thyronine synonym bmse000923 1
Levothyroxin synonym bmse000923 1
Thyreoideum synonym bmse000923 1
3,5,3',5'-tetraiodo-L-thyronine synonym bmse000923 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/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
;
INCHI na na bmse000923 1
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHI ALATIS 3.003 bmse000923 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
'(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid' PUBCHEM_IUPAC_NAME bmse000923 1
'(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000923 1
'(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000923 1
'(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000923 1
'(2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000923 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N bmse000923 1
isomeric C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N bmse000923 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
I19 I 2.5369 0.8100 1 bmse000923 1
I18 I 6.0010 0.8100 2 bmse000923 1
I17 I 6.0010 4.8100 3 bmse000923 1
I16 I 7.7331 1.8100 4 bmse000923 1
O24 O 4.2690 1.8100 5 bmse000923 1
O22 O 2.5369 -4.1900 6 bmse000923 1
O23 O 4.2690 -4.1900 7 bmse000923 1
O21 O 7.7331 3.8100 8 bmse000923 1
N20 N 2.5369 -2.1900 9 bmse000923 1
C3 C 4.2690 -2.1900 10 bmse000923 1
C12 C 3.4030 -2.6900 11 bmse000923 1
C6 C 4.2690 -1.1900 12 bmse000923 1
C1 C 5.1350 -0.6900 13 bmse000923 1
C2 C 3.4030 -0.6900 14 bmse000923 1
C14 C 4.2690 0.8100 15 bmse000923 1
C11 C 3.4030 0.3100 16 bmse000923 1
C10 C 5.1350 0.3100 17 bmse000923 1
C15 C 3.4030 -3.6900 18 bmse000923 1
C7 C 5.1350 2.3100 19 bmse000923 1
C4 C 6.0010 1.8100 20 bmse000923 1
C5 C 5.1350 3.3100 21 bmse000923 1
C9 C 6.0010 3.8100 22 bmse000923 1
C8 C 6.8671 2.3100 23 bmse000923 1
C13 C 6.8671 3.3100 24 bmse000923 1
H27 H 4.4810 -2.7726 25 bmse000923 1
H28 H 4.8796 -2.0823 26 bmse000923 1
H31 H 3.4030 -2.0700 27 bmse000923 1
H25 H 5.6720 -1.0000 28 bmse000923 1
H26 H 2.8660 -1.0000 29 bmse000923 1
H32 H 2.0000 -2.5000 30 bmse000923 1
H33 H 2.5369 -1.5700 31 bmse000923 1
H29 H 6.0010 1.1900 32 bmse000923 1
H30 H 4.5981 3.6200 33 bmse000923 1
H35 H 2.5369 -4.8100 34 bmse000923 1
H34 H 7.7331 4.4300 35 bmse000923 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
I19 I1 BMRB bmse000923 1
I18 I2 BMRB bmse000923 1
I17 I3 BMRB bmse000923 1
I16 I4 BMRB bmse000923 1
O24 O5 BMRB bmse000923 1
O22 O6 BMRB bmse000923 1
O23 O7 BMRB bmse000923 1
O21 O8 BMRB bmse000923 1
N20 N9 BMRB bmse000923 1
C3 C10 BMRB bmse000923 1
C12 C11 BMRB bmse000923 1
C6 C12 BMRB bmse000923 1
C1 C13 BMRB bmse000923 1
C2 C14 BMRB bmse000923 1
C14 C15 BMRB bmse000923 1
C11 C16 BMRB bmse000923 1
C10 C17 BMRB bmse000923 1
C15 C18 BMRB bmse000923 1
C7 C19 BMRB bmse000923 1
C4 C20 BMRB bmse000923 1
C5 C21 BMRB bmse000923 1
C9 C22 BMRB bmse000923 1
C8 C23 BMRB bmse000923 1
C13 C24 BMRB bmse000923 1
H27 H25 BMRB bmse000923 1
H28 H26 BMRB bmse000923 1
H31 H27 BMRB bmse000923 1
H25 H28 BMRB bmse000923 1
H26 H29 BMRB bmse000923 1
H32 H30 BMRB bmse000923 1
H33 H31 BMRB bmse000923 1
H29 H32 BMRB bmse000923 1
H30 H33 BMRB bmse000923 1
H35 H34 BMRB bmse000923 1
H34 H35 BMRB bmse000923 1
I19 I19 ALATIS bmse000923 1
I18 I18 ALATIS bmse000923 1
I17 I17 ALATIS bmse000923 1
I16 I16 ALATIS bmse000923 1
O24 O24 ALATIS bmse000923 1
O22 O22 ALATIS bmse000923 1
O23 O23 ALATIS bmse000923 1
O21 O21 ALATIS bmse000923 1
N20 N20 ALATIS bmse000923 1
C3 C3 ALATIS bmse000923 1
C12 C12 ALATIS bmse000923 1
C6 C6 ALATIS bmse000923 1
C1 C1 ALATIS bmse000923 1
C2 C2 ALATIS bmse000923 1
C14 C14 ALATIS bmse000923 1
C11 C11 ALATIS bmse000923 1
C10 C10 ALATIS bmse000923 1
C15 C15 ALATIS bmse000923 1
C7 C7 ALATIS bmse000923 1
C4 C4 ALATIS bmse000923 1
C5 C5 ALATIS bmse000923 1
C9 C9 ALATIS bmse000923 1
C8 C8 ALATIS bmse000923 1
C13 C13 ALATIS bmse000923 1
H27 H27 ALATIS bmse000923 1
H28 H28 ALATIS bmse000923 1
H31 H31 ALATIS bmse000923 1
H25 H25 ALATIS bmse000923 1
H26 H26 ALATIS bmse000923 1
H32 H32 ALATIS bmse000923 1
H33 H33 ALATIS bmse000923 1
H29 H29 ALATIS bmse000923 1
H30 H30 ALATIS bmse000923 1
H35 H35 ALATIS bmse000923 1
H34 H34 ALATIS bmse000923 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 I19 C11 bmse000923 1
2 covalent SING I18 C10 bmse000923 1
3 covalent SING I17 C9 bmse000923 1
4 covalent SING I16 C8 bmse000923 1
5 covalent SING O24 C14 bmse000923 1
6 covalent SING O24 C7 bmse000923 1
7 covalent SING O22 C15 bmse000923 1
8 covalent SING O22 H35 bmse000923 1
9 covalent DOUB O23 C15 bmse000923 1
10 covalent SING O21 C13 bmse000923 1
11 covalent SING O21 H34 bmse000923 1
12 covalent SING C12 N20 bmse000923 1
13 covalent SING N20 H32 bmse000923 1
14 covalent SING N20 H33 bmse000923 1
15 covalent SING C3 C12 bmse000923 1
16 covalent SING C3 C6 bmse000923 1
17 covalent SING C3 H27 bmse000923 1
18 covalent SING C3 H28 bmse000923 1
19 covalent SING C12 C15 bmse000923 1
20 covalent SING C12 H31 bmse000923 1
21 covalent DOUB C6 C1 bmse000923 1
22 covalent SING C6 C2 bmse000923 1
23 covalent SING C1 C10 bmse000923 1
24 covalent SING C1 H25 bmse000923 1
25 covalent DOUB C2 C11 bmse000923 1
26 covalent SING C2 H26 bmse000923 1
27 covalent SING C14 C11 bmse000923 1
28 covalent DOUB C14 C10 bmse000923 1
29 covalent DOUB C7 C4 bmse000923 1
30 covalent SING C7 C5 bmse000923 1
31 covalent SING C4 C8 bmse000923 1
32 covalent SING C4 H29 bmse000923 1
33 covalent DOUB C5 C9 bmse000923 1
34 covalent SING C5 H30 bmse000923 1
35 covalent SING C9 C13 bmse000923 1
36 covalent DOUB C8 C13 bmse000923 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 144080924 sid L-Thyroxine 'matching entry' bmse000923 1
yes PubChem 5819 cid L-Thyroxine 'matching entry' bmse000923 1
yes CAS 51-48-9 ? L-Thyroxine 'matching entry' bmse000923 1
yes PubChem 24900033 sid L-Thyroxine 'matching entry' bmse000923 1
yes MMCD cq_01174 ? L-Thyroxine 'matching entry' bmse000923 1
yes 'EC Number' 200-101-1 ? L-Thyroxine 'matching entry' bmse000923 1
yes 'MDL number' MFCD00002595 ? L-Thyroxine 'matching entry' bmse000923 1
no PubChem 124636589 sid L-Thyroxine 'matching entry' bmse000923 1
no PubChem 103605014 sid L-Thyroxine 'matching entry' bmse000923 1
no PubChem 56313120 sid L-Thyroxine 'matching entry' bmse000923 1
no PubChem 126523112 sid L-Thyroxine 'matching entry' bmse000923 1
no PubChem 96024815 sid L-Thyroxine 'matching entry' bmse000923 1
no PubChem 4950 sid L-Thyroxine 'matching entry' bmse000923 1
no PubChem 2899 sid L-Thyroxine 'matching entry' bmse000923 1
no 'CAS Registry' 51-48-9 'registry number' L-Thyroxine 'matching entry' bmse000923 1
no Sigma-Aldrich T2376_SIGMA ? L-Thyroxine 'matching entry' bmse000923 1
no 811 HMDB00248 ? L-Thyroxine 'matching entry' bmse000923 1
no ChEBI CHEBI:18332 ? L-Thyroxine 'matching entry' bmse000923 1
no 'EPA DSSTox' 48042 ? L-Thyroxine 'matching entry' bmse000923 1
no BioCyc L-THYROXINE ? L-Thyroxine 'matching entry' bmse000923 1
no 'Center for Chemical Genomics, University of Michigan' CCG-38738 ? L-Thyroxine 'matching entry' bmse000923 1
no ChEMBL CHEMBL1624 ? L-Thyroxine 'matching entry' bmse000923 1
no KEGG D08125 'compound ID' L-Thyroxine 'matching entry' bmse000923 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 bmse000923 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000923
_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 L-Thyroxine 'natural abundance' 1 $L-Thyroxine Solute 40 mM sigma/aldrich L-Thyroxine bmse000923 1
2 DMSO ? ? ? Solvent 100 % ? ? bmse000923 1
3 TMS ? ? ? Reference 200 uM ? ? bmse000923 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 bmse000923
_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 bmse000923 1
temperature 298 K bmse000923 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000923
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000923 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000923 1
Processing bmse000923 1
'Data analysis' bmse000923 1
'Peak picking' bmse000923 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 bmse000923
_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 bmse000923
_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 bmse000923 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 1
9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000923 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' bmse000923 1
1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000923 1
1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000923 1
1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000923 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000923 1
2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000923 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000923 1
3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000923 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000923 1
4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000923 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000923 1
5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000923 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000923 1
6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000923 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000923 1
7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000923 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000923 1
8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000923 1
9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000923 1
9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000923 1
9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000923 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 bmse000923
_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 bmse000923 1
C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000923 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 bmse000923
_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 bmse000923 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000923 1
3 '1D 13C' 1 $sample_1 bmse000923 1
4 '1D DEPT90' 1 $sample_1 bmse000923 1
5 '1D DEPT135' 1 $sample_1 bmse000923 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000923 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000923 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000923 1
9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000923 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 bmse000923 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 C3 C 13 35.524 1 C10 bmse000923 1
2 1 1 1 C12 C 13 55.446 1 C11 bmse000923 1
3 1 1 1 C6 C 13 139.775 1 C12 bmse000923 1
4 1 1 1 C1 C 13 141.383 1 C13 bmse000923 1
5 1 1 1 C2 C 13 141.383 1 C14 bmse000923 1
6 1 1 1 C14 C 13 151.848 4 C15 bmse000923 1
7 1 1 1 C14 C 13 151.584 4 C15 bmse000923 1
8 1 1 1 C11 C 13 92.380 1 C16 bmse000923 1
9 1 1 1 C10 C 13 92.380 1 C17 bmse000923 1
10 1 1 1 C15 C 13 169.299 1 C18 bmse000923 1
11 1 1 1 C7 C 13 150.546 1 C19 bmse000923 1
12 1 1 1 C4 C 13 125.458 1 C20 bmse000923 1
13 1 1 1 C5 C 13 125.458 1 C21 bmse000923 1
14 1 1 1 C9 C 13 88.450 1 C22 bmse000923 1
15 1 1 1 C8 C 13 88.450 1 C23 bmse000923 1
16 1 1 1 C13 C 13 151.848 4 C24 bmse000923 1
17 1 1 1 C13 C 13 151.584 4 C24 bmse000923 1
18 1 1 1 H27 H 1 2.834 1 H25 bmse000923 1
19 1 1 1 H27 H 1 3.144 1 H25 bmse000923 1
20 1 1 1 H28 H 1 2.834 1 H26 bmse000923 1
21 1 1 1 H28 H 1 3.144 1 H26 bmse000923 1
22 1 1 1 H31 H 1 3.509 1 H27 bmse000923 1
23 1 1 1 H25 H 1 7.835 1 H28 bmse000923 1
24 1 1 1 H26 H 1 7.835 1 H29 bmse000923 1
25 1 1 1 H29 H 1 7.131 1 H32 bmse000923 1
26 1 1 1 H30 H 1 7.131 1 H33 bmse000923 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 6 bmse000923 1
1 16 bmse000923 1
2 7 bmse000923 1
2 17 bmse000923 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 bmse000923
_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' 8012.82051282051 bmse000923 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 bmse000923 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000923 1
2 bmse000923 1
3 bmse000923 1
4 bmse000923 1
5 bmse000923 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 2 0.5 integration bmse000923 1
2 1 0.5 integration bmse000923 1
3 1 0.5 integration bmse000923 1
4 1 0.5 integration bmse000923 1
5 1 0.5 integration bmse000923 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 7.84 m bmse000923 1
2 1 7.13 dd bmse000923 1
3 1 3.51 m bmse000923 1
4 1 3.14 s bmse000923 1
5 1 2.83 s bmse000923 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.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 7.84 1 1 1 1 H25 bmse000923 1
1 1 7.84 1 1 1 1 H26 bmse000923 1
2 1 7.13 1 1 1 1 H29 bmse000923 1
2 1 7.13 1 1 1 1 H30 bmse000923 1
3 1 3.51 1 1 1 1 H31 bmse000923 1
4 1 3.14 1 1 1 1 H27 bmse000923 1
4 1 3.14 1 1 1 1 H28 bmse000923 1
5 1 2.83 1 1 1 1 H27 bmse000923 1
5 1 2.83 1 1 1 1 H28 bmse000923 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000923 1
2 bmse000923 1
3 bmse000923 1
4 bmse000923 1
5 bmse000923 1
6 bmse000923 1
7 bmse000923 1
8 bmse000923 1
9 bmse000923 1
10 bmse000923 1
11 bmse000923 1
12 bmse000923 1
13 bmse000923 1
14 bmse000923 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 15.00 Height bmse000923 1
2 5.11 Height bmse000923 1
3 1.21 Height bmse000923 1
4 1.36 Height bmse000923 1
5 1.44 Height bmse000923 1
6 1.40 Height bmse000923 1
7 0.96 Height bmse000923 1
8 1.03 Height bmse000923 1
9 1.22 Height bmse000923 1
10 1.08 Height bmse000923 1
11 1.09 Height bmse000923 1
12 1.14 Height bmse000923 1
13 1.07 Height bmse000923 1
14 0.93 Height bmse000923 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 7.8351 bmse000923 1
2 1 7.1313 bmse000923 1
3 1 3.5217 bmse000923 1
4 1 3.5126 bmse000923 1
5 1 3.5047 bmse000923 1
6 1 3.4954 bmse000923 1
7 1 3.1615 bmse000923 1
8 1 3.1527 bmse000923 1
9 1 3.1328 bmse000923 1
10 1 3.1241 bmse000923 1
11 1 2.8565 bmse000923 1
12 1 2.8391 bmse000923 1
13 1 2.8277 bmse000923 1
14 1 2.8105 bmse000923 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 bmse000923
_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 bmse000923 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 bmse000923 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000923 2
2 bmse000923 2
3 bmse000923 2
4 bmse000923 2
5 bmse000923 2
6 bmse000923 2
7 bmse000923 2
8 bmse000923 2
9 bmse000923 2
10 bmse000923 2
11 bmse000923 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 1 169.299 bmse000923 2
2 1 151.848 bmse000923 2
3 1 151.584 bmse000923 2
4 1 150.546 bmse000923 2
5 1 141.383 bmse000923 2
6 1 139.775 bmse000923 2
7 1 125.458 bmse000923 2
8 1 92.380 bmse000923 2
9 1 88.450 bmse000923 2
10 1 55.446 bmse000923 2
11 1 35.524 bmse000923 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 1 169.299 1 1 1 1 C15 bmse000923 2
2 1 151.848 1 1 1 1 C14 bmse000923 2
2 1 151.848 1 1 1 1 C13 bmse000923 2
3 1 151.584 1 1 1 1 C14 bmse000923 2
3 1 151.584 1 1 1 1 C13 bmse000923 2
4 1 150.546 1 1 1 1 C7 bmse000923 2
5 1 141.383 1 1 1 1 C1 bmse000923 2
5 1 141.383 1 1 1 1 C2 bmse000923 2
6 1 139.775 1 1 1 1 C6 bmse000923 2
7 1 125.458 1 1 1 1 C4 bmse000923 2
7 1 125.458 1 1 1 1 C5 bmse000923 2
8 1 92.380 1 1 1 1 C11 bmse000923 2
8 1 92.380 1 1 1 1 C10 bmse000923 2
9 1 88.450 1 1 1 1 C9 bmse000923 2
9 1 88.450 1 1 1 1 C8 bmse000923 2
10 1 55.446 1 1 1 1 C12 bmse000923 2
11 1 35.524 1 1 1 1 C3 bmse000923 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000923 2
2 bmse000923 2
3 bmse000923 2
4 bmse000923 2
5 bmse000923 2
6 bmse000923 2
7 bmse000923 2
8 bmse000923 2
9 bmse000923 2
10 bmse000923 2
11 bmse000923 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 0.33 Height bmse000923 2
2 0.30 Height bmse000923 2
3 0.21 Height bmse000923 2
4 0.25 Height bmse000923 2
5 0.53 Height bmse000923 2
6 0.29 Height bmse000923 2
7 0.34 Height bmse000923 2
8 0.59 Height bmse000923 2
9 0.58 Height bmse000923 2
10 0.35 Height bmse000923 2
11 0.25 Height bmse000923 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 1 169.2985 bmse000923 2
2 1 151.8476 bmse000923 2
3 1 151.5839 bmse000923 2
4 1 150.5457 bmse000923 2
5 1 141.3829 bmse000923 2
6 1 139.7748 bmse000923 2
7 1 125.4575 bmse000923 2
8 1 92.3804 bmse000923 2
9 1 88.4497 bmse000923 2
10 1 55.4457 bmse000923 2
11 1 35.5241 bmse000923 2
stop_
save_
save_spectral_peak_DEPT_90
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90
_Spectral_peak_list.Entry_ID bmse000923
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_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 bmse000923 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 bmse000923 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000923 3
2 bmse000923 3
3 bmse000923 3
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 1 141.384 bmse000923 3
2 1 125.458 bmse000923 3
3 1 55.446 bmse000923 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 1 141.384 1 1 1 1 C1 bmse000923 3
1 1 141.384 1 1 1 1 C2 bmse000923 3
2 1 125.458 1 1 1 1 C4 bmse000923 3
2 1 125.458 1 1 1 1 C5 bmse000923 3
3 1 55.446 1 1 1 1 C12 bmse000923 3
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 bmse000923
_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 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 bmse000923 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 bmse000923 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000923 4
2 bmse000923 4
3 bmse000923 4
4 bmse000923 4
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 1 140.779 positive bmse000923 4
2 1 124.853 positive bmse000923 4
3 1 54.841 positive bmse000923 4
4 1 34.918 negative bmse000923 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 1 140.779 1 1 1 1 C1 bmse000923 4
1 1 140.779 1 1 1 1 C2 bmse000923 4
2 1 124.853 1 1 1 1 C4 bmse000923 4
2 1 124.853 1 1 1 1 C5 bmse000923 4
3 1 54.841 1 1 1 1 C12 bmse000923 4
4 1 34.918 1 1 1 1 C3 bmse000923 4
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 bmse000923
_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 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' 5357.14285714286 bmse000923 5
2 C 13 'Full C' 18952.4292241049 bmse000923 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_1 bmse000923 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000923 5
2 bmse000923 5
3 bmse000923 5
4 bmse000923 5
5 bmse000923 5
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 7.835 1JCH bmse000923 5
1 2 140.879 1JCH bmse000923 5
2 1 7.131 1JCH bmse000923 5
2 2 124.881 1JCH bmse000923 5
3 1 3.509 1JCH bmse000923 5
3 2 54.863 1JCH bmse000923 5
4 1 3.143 1JCH bmse000923 5
4 2 34.835 1JCH bmse000923 5
5 1 2.834 1JCH bmse000923 5
5 2 34.841 1JCH bmse000923 5
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 7.835 1 1 1 1 H25 bmse000923 5
1 1 7.835 1 1 1 1 H26 bmse000923 5
1 2 140.879 1 1 1 1 C1 bmse000923 5
1 2 140.879 1 1 1 1 C2 bmse000923 5
2 1 7.131 1 1 1 1 H29 bmse000923 5
2 1 7.131 1 1 1 1 H30 bmse000923 5
2 2 124.881 1 1 1 1 C4 bmse000923 5
2 2 124.881 1 1 1 1 C5 bmse000923 5
3 1 3.509 1 1 1 1 H31 bmse000923 5
3 2 54.863 1 1 1 1 C12 bmse000923 5
4 1 3.143 1 1 1 1 H27 bmse000923 5
4 1 3.143 1 1 1 1 H28 bmse000923 5
4 2 34.835 1 1 1 1 C3 bmse000923 5
5 1 2.834 1 1 1 1 H27 bmse000923 5
5 1 2.834 1 1 1 1 H28 bmse000923 5
5 2 34.841 1 1 1 1 C3 bmse000923 5
stop_
save_
save_spectral_peak_HMBC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HMBC
_Spectral_peak_list.Entry_ID bmse000923
_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 7
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC'
_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' 6666.66666666667 bmse000923 6
2 C 13 'Full C' 27916.7751765283 bmse000923 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_1 bmse000923 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000923 6
2 bmse000923 6
3 bmse000923 6
4 bmse000923 6
5 bmse000923 6
6 bmse000923 6
7 bmse000923 6
8 bmse000923 6
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 2.836 LR bmse000923 6
1 2 140.574 LR bmse000923 6
2 1 3.134 LR bmse000923 6
2 2 140.498 LR bmse000923 6
3 1 3.508 LR bmse000923 6
3 2 139.197 LR bmse000923 6
4 1 2.836 LR bmse000923 6
4 2 139.102 LR bmse000923 6
5 1 7.834 LR bmse000923 6
5 2 151.251 LR bmse000923 6
6 1 7.127 LR bmse000923 6
6 2 150.346 LR bmse000923 6
7 1 7.834 LR bmse000923 6
7 2 91.724 LR bmse000923 6
8 1 7.131 LR bmse000923 6
8 2 87.914 LR bmse000923 6
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 2.836 1 1 1 1 H27 bmse000923 6
1 1 2.836 1 1 1 1 H28 bmse000923 6
1 2 140.574 1 1 1 1 C1 bmse000923 6
1 2 140.574 1 1 1 1 C2 bmse000923 6
2 1 3.134 1 1 1 1 H27 bmse000923 6
2 1 3.134 1 1 1 1 H28 bmse000923 6
2 2 140.498 1 1 1 1 C1 bmse000923 6
2 2 140.498 1 1 1 1 C2 bmse000923 6
3 1 3.508 1 1 1 1 H31 bmse000923 6
3 2 139.197 1 1 1 1 C6 bmse000923 6
4 1 2.836 1 1 1 1 H27 bmse000923 6
4 1 2.836 1 1 1 1 H28 bmse000923 6
4 2 139.102 1 1 1 1 C6 bmse000923 6
5 1 7.834 1 1 1 1 H25 bmse000923 6
5 1 7.834 1 1 1 1 H26 bmse000923 6
5 2 151.251 1 1 1 1 C14 bmse000923 6
6 1 7.127 1 1 1 1 H29 bmse000923 6
6 1 7.127 1 1 1 1 H30 bmse000923 6
6 2 150.346 1 1 1 1 C7 bmse000923 6
7 1 7.834 1 1 1 1 H25 bmse000923 6
7 1 7.834 1 1 1 1 H26 bmse000923 6
7 2 91.724 1 1 1 1 C11 bmse000923 6
7 2 91.724 1 1 1 1 C10 bmse000923 6
8 1 7.131 1 1 1 1 H29 bmse000923 6
8 1 7.131 1 1 1 1 H30 bmse000923 6
8 2 87.914 1 1 1 1 C9 bmse000923 6
8 2 87.914 1 1 1 1 C8 bmse000923 6
stop_
save_