data_bmse000562
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000562
_Entry.Title retinoic_acid
_Entry.Version_type update
_Entry.Submission_date 2008-12-11
_Entry.Accession_date 2008-12-11
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2008-12-11
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000562
_Entry.BMRB_internal_directory_name retinoic_acid
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000562
2 Mark Anderson E. bmse000562
3 John Markley L. bmse000562
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000562
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000562
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 20 bmse000562
'1H chemical shifts' 27 bmse000562
'1H chemical shifts' 27 bmse000562
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 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000562
2 . . 2009-03-17 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000562
3 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000562
4 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000562
5 . . 2009-06-18 2008-12-11 update Author 'removed previous assignments,' bmse000562
6 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000562
7 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000562
8 . . 2010-03-08 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000562
9 . . 2010-11-12 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000562
10 . . 2010-11-12 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000562
11 . . 2010-11-30 2008-12-11 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000562
12 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000562
13 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000562
14 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000562
15 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000562
16 . . 2011-10-14 2008-12-11 update BMRB 'Fixed erroneous data paths' bmse000562
17 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000562
18 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165342 to database loop' bmse000562
19 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000562
20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000562
21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000562
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000562
_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. bmse000562 1
2 T. Barrett T. ? bmse000562 1
3 D. Benson D. A. bmse000562 1
4 S. Bryant S. H. bmse000562 1
5 K. Canese K. ? bmse000562 1
6 V. Chetvenin V. ? bmse000562 1
7 D. Church D. M. bmse000562 1
8 M. DiCuccio M. ? bmse000562 1
9 R. Edgar R. ? bmse000562 1
10 S. Federhen S. ? bmse000562 1
11 L. Geer L. Y. bmse000562 1
12 W. Helmberg W. ? bmse000562 1
13 Y. Kapustin Y. ? bmse000562 1
14 D. Kenton D. L. bmse000562 1
15 O. Khovayko O. ? bmse000562 1
16 D. Lipman D. J. bmse000562 1
17 T. Madden T. L. bmse000562 1
18 D. Maglott D. R. bmse000562 1
19 J. Ostell J. ? bmse000562 1
20 K. Pruitt K. D. bmse000562 1
21 G. Schuler G. D. bmse000562 1
22 L. Schriml L. M. bmse000562 1
23 E. Sequeira E. ? bmse000562 1
24 S. Sherry S. T. bmse000562 1
25 K. Sirotkin K. ? bmse000562 1
26 A. Souvorov A. ? bmse000562 1
27 G. Starchenko G. ? bmse000562 1
28 T. Suzek T. O. bmse000562 1
29 R. Tatusov R. ? bmse000562 1
30 T. Tatusova T. A. bmse000562 1
31 L. Bagner L. ? bmse000562 1
32 E. Yaschenko E. ? bmse000562 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000562
_Assembly.ID 1
_Assembly.Name 'retinoic acid'
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 retinoic-acid 1 $retinoic-acid yes native no no bmse000562 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_retinoic-acid
_Entity.Sf_category entity
_Entity.Sf_framecode retinoic-acid
_Entity.Entry_ID bmse000562
_Entity.ID 1
_Entity.Name retinoic-acid
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Paramagnetic no
_Entity.Thiol_state 'not reported'
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 $chem_comp_1 bmse000562 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 bmse000562
_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.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $retinoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000562 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 bmse000562
_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 $retinoic-acid 'chemical synthesis' bmse000562 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 bmse000562
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 'retinoic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000562
_Chem_comp.InChI_code InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C20 H28 O2'
_Chem_comp.Formula_weight 300.43512
_Chem_comp.Formula_mono_iso_wt_nat 300.208930143
_Chem_comp.Formula_mono_iso_wt_13C 320.276026899
_Chem_comp.Formula_mono_iso_wt_15N 300.208930143
_Chem_comp.Formula_mono_iso_wt_13C_15N 320.276026899
_Chem_comp.Image_file_name bmse000562.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000562.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
Tretinoin synonym bmse000562 1
'Retinoic acid, 9-cis-' synonym bmse000562 1
Alitretinoin synonym bmse000562 1
'Panretin Gel' synonym bmse000562 1
'Vitamin A acid, all-trans-' synonym bmse000562 1
'beta-Retinoic acid' synonym bmse000562 1
'Vitamin A acid' synonym bmse000562 1
'Retinoic Acid' synonym bmse000562 1
'all-trans-Retinoic acid' synonym bmse000562 1
'(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid' synonym bmse000562 1
'trans-Retinoic acid' synonym bmse000562 1
tretinoin synonym bmse000562 1
'2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-' synonym bmse000562 1
'Vitamin A1 acid, all-trans-' synonym bmse000562 1
'Retinoic acid, all-trans-' synonym bmse000562 1
'2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-' synonym bmse000562 1
'9-CIS-RETINOIC ACID' synonym bmse000562 1
'2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6Z,8E)-' synonym bmse000562 1
'Tretinoin, all-trans-' synonym bmse000562 1
'Tretinoin/All-Trans Retinoic Acid' synonym bmse000562 1
'Tretin M' synonym bmse000562 1
'all-trans-Vitamin A1 acid' synonym bmse000562 1
'3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)' synonym bmse000562 1
'all-trans-Vitamin A acid' synonym bmse000562 1
9-cis-Tretinoin synonym bmse000562 1
'Retionic acid' synonym bmse000562 1
'beta-Retinoic acid' synonym bmse000562 1
all-trans-Tretinoin synonym bmse000562 1
'(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid' synonym bmse000562 1
'all-trans-beta-Retinoic acid' synonym bmse000562 1
'all trans-Retinoic acid' synonym bmse000562 1
'Retinoic acid, cis-9,trans-13-' synonym bmse000562 1
'Retin A' synonym bmse000562 1
'9(Z)-Retinoic acid' synonym bmse000562 1
'3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid' synonym bmse000562 1
'all-(E)-Retinoic acid' synonym bmse000562 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/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
;
INCHI na na bmse000562 1
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHI ALATIS 3.003 bmse000562 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
'(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid' PUBCHEM_IUPAC_NAME bmse000562 1
'(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000562 1
'(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000562 1
'(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000562 1
'(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000562 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C bmse000562 1
isomeric CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C bmse000562 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
O21 O 8.1962 4.4400 1 bmse000562 1
O22 O 6.4641 4.4400 2 bmse000562 1
C20 C 3.0000 -3.5600 3 bmse000562 1
C13 C 3.0000 -4.5600 4 bmse000562 1
C7 C 3.8660 -5.0600 5 bmse000562 1
C18 C 3.8660 -3.0600 6 bmse000562 1
C10 C 4.7321 -4.5600 7 bmse000562 1
C17 C 4.7321 -3.5600 8 bmse000562 1
C4 C 2.0000 -3.5600 9 bmse000562 1
C5 C 2.5000 -2.6940 10 bmse000562 1
C12 C 3.8660 -2.0600 11 bmse000562 1
C3 C 5.5981 -3.0600 12 bmse000562 1
C11 C 4.7321 -1.5600 13 bmse000562 1
C15 C 4.7321 -0.5600 14 bmse000562 1
C1 C 3.8660 -0.0600 15 bmse000562 1
C8 C 5.5981 -0.0600 16 bmse000562 1
C6 C 5.5981 0.9400 17 bmse000562 1
C9 C 6.4641 1.4400 18 bmse000562 1
C16 C 6.4641 2.4400 19 bmse000562 1
C2 C 5.5981 2.9400 20 bmse000562 1
C14 C 7.3301 2.9400 21 bmse000562 1
C19 C 7.3301 3.9400 22 bmse000562 1
H47 H 2.3894 -4.4523 23 bmse000562 1
H48 H 2.7880 -5.1426 24 bmse000562 1
H39 H 3.4675 -5.5350 25 bmse000562 1
H40 H 4.2646 -5.5350 26 bmse000562 1
H43 H 4.9441 -5.1426 27 bmse000562 1
H44 H 5.3426 -4.4523 28 bmse000562 1
H33 H 2.0000 -2.9400 29 bmse000562 1
H32 H 1.3800 -3.5600 30 bmse000562 1
H34 H 2.0000 -4.1800 31 bmse000562 1
H37 H 3.0369 -2.3840 32 bmse000562 1
H35 H 2.1900 -2.1570 33 bmse000562 1
H36 H 1.9631 -3.0040 34 bmse000562 1
H46 H 3.3291 -1.7500 35 bmse000562 1
H30 H 5.9081 -3.5969 36 bmse000562 1
H29 H 6.1350 -2.7500 37 bmse000562 1
H31 H 5.2881 -2.5231 38 bmse000562 1
H45 H 5.2690 -1.8700 39 bmse000562 1
H25 H 4.1760 0.4769 40 bmse000562 1
H24 H 3.3291 0.2500 41 bmse000562 1
H23 H 3.5560 -0.5969 42 bmse000562 1
H41 H 6.1350 -0.3700 43 bmse000562 1
H38 H 5.0611 1.2500 44 bmse000562 1
H42 H 7.0010 1.1300 45 bmse000562 1
H28 H 5.9081 3.4769 46 bmse000562 1
H26 H 5.0611 3.2500 47 bmse000562 1
H27 H 5.2881 2.4031 48 bmse000562 1
H49 H 7.8671 2.6300 49 bmse000562 1
H50 H 8.1962 5.0600 50 bmse000562 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O21 O1 BMRB bmse000562 1
O22 O2 BMRB bmse000562 1
C20 C3 BMRB bmse000562 1
C13 C4 BMRB bmse000562 1
C7 C5 BMRB bmse000562 1
C18 C6 BMRB bmse000562 1
C10 C7 BMRB bmse000562 1
C17 C8 BMRB bmse000562 1
C4 C9 BMRB bmse000562 1
C5 C10 BMRB bmse000562 1
C12 C11 BMRB bmse000562 1
C3 C12 BMRB bmse000562 1
C11 C13 BMRB bmse000562 1
C15 C14 BMRB bmse000562 1
C1 C15 BMRB bmse000562 1
C8 C16 BMRB bmse000562 1
C6 C17 BMRB bmse000562 1
C9 C18 BMRB bmse000562 1
C16 C19 BMRB bmse000562 1
C2 C20 BMRB bmse000562 1
C14 C21 BMRB bmse000562 1
C19 C22 BMRB bmse000562 1
H47 H23 BMRB bmse000562 1
H48 H24 BMRB bmse000562 1
H39 H25 BMRB bmse000562 1
H40 H26 BMRB bmse000562 1
H43 H27 BMRB bmse000562 1
H44 H28 BMRB bmse000562 1
H33 H29 BMRB bmse000562 1
H32 H30 BMRB bmse000562 1
H34 H31 BMRB bmse000562 1
H37 H32 BMRB bmse000562 1
H35 H33 BMRB bmse000562 1
H36 H34 BMRB bmse000562 1
H46 H35 BMRB bmse000562 1
H30 H36 BMRB bmse000562 1
H29 H37 BMRB bmse000562 1
H31 H38 BMRB bmse000562 1
H45 H39 BMRB bmse000562 1
H25 H40 BMRB bmse000562 1
H24 H41 BMRB bmse000562 1
H23 H42 BMRB bmse000562 1
H41 H43 BMRB bmse000562 1
H38 H44 BMRB bmse000562 1
H42 H45 BMRB bmse000562 1
H28 H46 BMRB bmse000562 1
H26 H47 BMRB bmse000562 1
H27 H48 BMRB bmse000562 1
H49 H49 BMRB bmse000562 1
H50 H50 BMRB bmse000562 1
O21 O21 ALATIS bmse000562 1
O22 O22 ALATIS bmse000562 1
C20 C20 ALATIS bmse000562 1
C13 C13 ALATIS bmse000562 1
C7 C7 ALATIS bmse000562 1
C18 C18 ALATIS bmse000562 1
C10 C10 ALATIS bmse000562 1
C17 C17 ALATIS bmse000562 1
C4 C4 ALATIS bmse000562 1
C5 C5 ALATIS bmse000562 1
C12 C12 ALATIS bmse000562 1
C3 C3 ALATIS bmse000562 1
C11 C11 ALATIS bmse000562 1
C15 C15 ALATIS bmse000562 1
C1 C1 ALATIS bmse000562 1
C8 C8 ALATIS bmse000562 1
C6 C6 ALATIS bmse000562 1
C9 C9 ALATIS bmse000562 1
C16 C16 ALATIS bmse000562 1
C2 C2 ALATIS bmse000562 1
C14 C14 ALATIS bmse000562 1
C19 C19 ALATIS bmse000562 1
H47 H47 ALATIS bmse000562 1
H48 H48 ALATIS bmse000562 1
H39 H39 ALATIS bmse000562 1
H40 H40 ALATIS bmse000562 1
H43 H43 ALATIS bmse000562 1
H44 H44 ALATIS bmse000562 1
H33 H33 ALATIS bmse000562 1
H32 H32 ALATIS bmse000562 1
H34 H34 ALATIS bmse000562 1
H37 H37 ALATIS bmse000562 1
H35 H35 ALATIS bmse000562 1
H36 H36 ALATIS bmse000562 1
H46 H46 ALATIS bmse000562 1
H30 H30 ALATIS bmse000562 1
H29 H29 ALATIS bmse000562 1
H31 H31 ALATIS bmse000562 1
H45 H45 ALATIS bmse000562 1
H25 H25 ALATIS bmse000562 1
H24 H24 ALATIS bmse000562 1
H23 H23 ALATIS bmse000562 1
H41 H41 ALATIS bmse000562 1
H38 H38 ALATIS bmse000562 1
H42 H42 ALATIS bmse000562 1
H28 H28 ALATIS bmse000562 1
H26 H26 ALATIS bmse000562 1
H27 H27 ALATIS bmse000562 1
H49 H49 ALATIS bmse000562 1
H50 H50 ALATIS bmse000562 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 O21 C19 bmse000562 1
2 covalent SING O21 H50 bmse000562 1
3 covalent DOUB O22 C19 bmse000562 1
4 covalent SING C20 C13 bmse000562 1
5 covalent SING C20 C18 bmse000562 1
6 covalent SING C20 C4 bmse000562 1
7 covalent SING C20 C5 bmse000562 1
8 covalent SING C13 C7 bmse000562 1
9 covalent SING C13 H47 bmse000562 1
10 covalent SING C13 H48 bmse000562 1
11 covalent SING C7 C10 bmse000562 1
12 covalent SING C7 H39 bmse000562 1
13 covalent SING C7 H40 bmse000562 1
14 covalent DOUB C18 C17 bmse000562 1
15 covalent SING C18 C12 bmse000562 1
16 covalent SING C10 C17 bmse000562 1
17 covalent SING C10 H43 bmse000562 1
18 covalent SING C10 H44 bmse000562 1
19 covalent SING C17 C3 bmse000562 1
20 covalent SING C4 H33 bmse000562 1
21 covalent SING C4 H32 bmse000562 1
22 covalent SING C4 H34 bmse000562 1
23 covalent SING C5 H37 bmse000562 1
24 covalent SING C5 H35 bmse000562 1
25 covalent SING C5 H36 bmse000562 1
26 covalent DOUB C12 C11 bmse000562 1
27 covalent SING C12 H46 bmse000562 1
28 covalent SING C3 H30 bmse000562 1
29 covalent SING C3 H29 bmse000562 1
30 covalent SING C3 H31 bmse000562 1
31 covalent SING C11 C15 bmse000562 1
32 covalent SING C11 H45 bmse000562 1
33 covalent SING C15 C1 bmse000562 1
34 covalent DOUB C15 C8 bmse000562 1
35 covalent SING C1 H25 bmse000562 1
36 covalent SING C1 H24 bmse000562 1
37 covalent SING C1 H23 bmse000562 1
38 covalent SING C8 C6 bmse000562 1
39 covalent SING C8 H41 bmse000562 1
40 covalent DOUB C6 C9 bmse000562 1
41 covalent SING C6 H38 bmse000562 1
42 covalent SING C9 C16 bmse000562 1
43 covalent SING C9 H42 bmse000562 1
44 covalent SING C16 C2 bmse000562 1
45 covalent DOUB C16 C14 bmse000562 1
46 covalent SING C2 H28 bmse000562 1
47 covalent SING C2 H26 bmse000562 1
48 covalent SING C2 H27 bmse000562 1
49 covalent SING C14 C19 bmse000562 1
50 covalent SING C14 H49 bmse000562 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 85165342 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 444795 cid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 10321438 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 56314565 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 24702082 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 50126362 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 31294611 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 416403 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 24278674 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 8143163 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 8149916 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 47216527 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 26716947 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 10474256 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 46392576 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 164122 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 7847162 sid 'retinoic acid' 'matching entry' bmse000562 1
no PubChem 17396973 sid 'retinoic acid' 'matching entry' bmse000562 1
no 'CAS Registry' 5300-03-8 'registry number' 'retinoic acid' 'matching entry' bmse000562 1
no 'CAS Registry' 302-79-4 'registry number' 'retinoic acid' 'matching entry' bmse000562 1
no Sigma-Aldrich R2625_SIGMA ? 'retinoic acid' 'matching entry' bmse000562 1
no ChEBI CHEBI:15367 ? 'retinoic acid' 'matching entry' bmse000562 1
no ChemBank BSPBio_001500 ? 'retinoic acid' 'matching entry' bmse000562 1
no HSDB 7186 ? 'retinoic acid' 'matching entry' bmse000562 1
no ChemIDplus 005300038 ? 'retinoic acid' 'matching entry' bmse000562 1
no 'Shanghai Institute of Organic Chemistry' 1n4h ? 'retinoic acid' 'matching entry' bmse000562 1
no ChemSpider 13728944 ? 'retinoic acid' 'matching entry' bmse000562 1
no MMDB 53830.2 ? 'retinoic acid' 'matching entry' bmse000562 1
no CCRIS 7098 ? 'retinoic acid' 'matching entry' bmse000562 1
no DTP/NCI 122758 ? 'retinoic acid' 'matching entry' bmse000562 1
no NIST 2009898441 ? 'retinoic acid' 'matching entry' bmse000562 1
no 'EPA DSSTox' 54279 ? 'retinoic acid' 'matching entry' bmse000562 1
no LipidMAPS LMPR01090019 ? 'retinoic acid' 'matching entry' bmse000562 1
no PDSP Prestwick_424 ? 'retinoic acid' 'matching entry' bmse000562 1
no 'NINDS Approved Drug Screening Program' 01503119 ? 'retinoic acid' 'matching entry' bmse000562 1
no KEGG D00094 'compound ID' 'retinoic acid' 'matching entry' bmse000562 1
no NCGC NCGC00021808-15 ? 'retinoic acid' 'matching entry' bmse000562 1
yes MMCD cq_00524 ? 'retinoic acid' 'matching entry' bmse000562 1
yes MDL MFCD00001551 ? 'retinoic acid' 'matching entry' bmse000562 1
no PDB REA 'Chemical Component' 'retinoic acid' 'matching entry' bmse000562 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 bmse000562 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000562
_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.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'retinoic acid' 'natural abundance' 1 $retinoic-acid Solute Saturated 1 Sigma 'retinoic acid' n/a bmse000562 1
2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000562 1
3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000562 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 bmse000562
_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 bmse000562 1
temperature 298 K bmse000562 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000562
_Software.ID 1
_Software.Name NMRPipe
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000562 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000562 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000562
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000562 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000562 2
Processing bmse000562 2
'Data analysis' bmse000562 2
'Peak picking' bmse000562 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000562
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 2.3
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000562 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000562 3
'Peak picking' bmse000562 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000562
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000562 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000562 4
'Peak picking' bmse000562 4
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 bmse000562
_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 bmse000562
_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 bmse000562 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000562 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' bmse000562 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000562 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000562 1
8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000562 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 bmse000562
_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 bmse000562 1
C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000562 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 bmse000562
_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 bmse000562 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000562 1
3 '1D 13C' 1 $sample_1 bmse000562 1
4 '1D DEPT90' 1 $sample_1 bmse000562 1
5 '1D DEPT135' 1 $sample_1 bmse000562 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000562 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000562 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000562 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_2 bmse000562 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 C20 C 13 34.472 1 C3 bmse000562 1
2 1 1 1 C13 C 13 39.806 1 C4 bmse000562 1
3 1 1 1 C7 C 13 19.419 1 C5 bmse000562 1
4 1 1 1 C18 C 13 137.872 1 C6 bmse000562 1
5 1 1 1 C10 C 13 33.331 1 C7 bmse000562 1
6 1 1 1 C17 C 13 130.387 1 C8 bmse000562 1
7 1 1 1 C4 C 13 29.172 1 C9 bmse000562 1
8 1 1 1 C5 C 13 29.172 1 C10 bmse000562 1
9 1 1 1 C12 C 13 129.226 1 C11 bmse000562 1
10 1 1 1 C3 C 13 21.972 1 C12 bmse000562 1
11 1 1 1 C11 C 13 137.419 1 C13 bmse000562 1
12 1 1 1 C15 C 13 140.478 1 C14 bmse000562 1
13 1 1 1 C1 C 13 13.156 1 C15 bmse000562 1
14 1 1 1 C8 C 13 129.616 1 C16 bmse000562 1
15 1 1 1 C6 C 13 132.066 1 C17 bmse000562 1
16 1 1 1 C9 C 13 135.113 1 C18 bmse000562 1
17 1 1 1 C16 C 13 155.496 1 C19 bmse000562 1
18 1 1 1 C2 C 13 14.285 1 C20 bmse000562 1
19 1 1 1 C14 C 13 117.849 1 C21 bmse000562 1
20 1 1 1 C19 C 13 172.467 1 C22 bmse000562 1
21 1 1 1 H47 H 1 1.471 1 H23 bmse000562 1
22 1 1 1 H48 H 1 1.471 1 H24 bmse000562 1
23 1 1 1 H39 H 1 1.620 1 H25 bmse000562 1
24 1 1 1 H40 H 1 1.620 1 H26 bmse000562 1
25 1 1 1 H43 H 1 2.020 4 H27 bmse000562 1
26 1 1 1 H44 H 1 2.020 4 H28 bmse000562 1
27 1 1 1 H33 H 1 1.032 1 H29 bmse000562 1
28 1 1 1 H32 H 1 1.032 1 H30 bmse000562 1
29 1 1 1 H34 H 1 1.032 1 H31 bmse000562 1
30 1 1 1 H37 H 1 1.032 1 H32 bmse000562 1
31 1 1 1 H35 H 1 1.032 1 H33 bmse000562 1
32 1 1 1 H36 H 1 1.032 1 H34 bmse000562 1
33 1 1 1 H46 H 1 6.306 4 H35 bmse000562 1
34 1 1 1 H30 H 1 1.718 1 H36 bmse000562 1
35 1 1 1 H29 H 1 1.718 1 H37 bmse000562 1
36 1 1 1 H31 H 1 1.718 1 H38 bmse000562 1
37 1 1 1 H45 H 1 6.147 4 H39 bmse000562 1
38 1 1 1 H25 H 1 2.020 4 H40 bmse000562 1
39 1 1 1 H24 H 1 2.020 4 H41 bmse000562 1
40 1 1 1 H23 H 1 2.020 4 H42 bmse000562 1
41 1 1 1 H41 H 1 6.147 4 H43 bmse000562 1
42 1 1 1 H38 H 1 7.047 1 H44 bmse000562 1
43 1 1 1 H42 H 1 6.306 4 H45 bmse000562 1
44 1 1 1 H28 H 1 2.369 1 H46 bmse000562 1
45 1 1 1 H26 H 1 2.369 1 H47 bmse000562 1
46 1 1 1 H27 H 1 2.369 1 H48 bmse000562 1
47 1 1 1 H49 H 1 5.800 1 H49 bmse000562 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 bmse000562
_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' 7002.80112044818 bmse000562 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
2 $software_2 bmse000562 1
4 $software_4 bmse000562 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000562 1
2 bmse000562 1
3 bmse000562 1
4 bmse000562 1
5 bmse000562 1
6 bmse000562 1
7 bmse000562 1
8 bmse000562 1
9 bmse000562 1
10 bmse000562 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 integration bmse000562 1
2 2 integration bmse000562 1
3 2 integration bmse000562 1
4 1 integration bmse000562 1
5 3 integration bmse000562 1
6 5 integration bmse000562 1
7 3 integration bmse000562 1
8 2 integration bmse000562 1
9 2 integration bmse000562 1
10 6 integration bmse000562 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 7.047 q bmse000562 1
2 1 6.306 m bmse000562 1
3 1 6.147 m bmse000562 1
4 1 5.800 s bmse000562 1
5 1 2.369 s bmse000562 1
6 1 2.020 m bmse000562 1
7 1 1.718 s bmse000562 1
8 1 1.620 m bmse000562 1
9 1 1.471 m bmse000562 1
10 1 1.032 s bmse000562 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_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 7.047 1 1 1 H38 bmse000562 1
2 1 6.306 1 1 1 H46 bmse000562 1
2 1 6.306 1 1 1 H42 bmse000562 1
3 1 6.147 1 1 1 H31 bmse000562 1
3 1 6.147 1 1 1 H41 bmse000562 1
4 1 5.800 1 1 1 H49 bmse000562 1
5 1 2.369 1 1 1 H28 bmse000562 1
5 1 2.369 1 1 1 H26 bmse000562 1
5 1 2.369 1 1 1 H27 bmse000562 1
6 1 2.020 1 1 1 H43 bmse000562 1
6 1 2.020 1 1 1 H44 bmse000562 1
6 1 2.020 1 1 1 H25 bmse000562 1
6 1 2.020 1 1 1 H24 bmse000562 1
6 1 2.020 1 1 1 H23 bmse000562 1
7 1 1.718 1 1 1 H30 bmse000562 1
7 1 1.718 1 1 1 H29 bmse000562 1
7 1 1.718 1 1 1 H31 bmse000562 1
8 1 1.620 1 1 1 H39 bmse000562 1
8 1 1.620 1 1 1 H40 bmse000562 1
9 1 1.471 1 1 1 H47 bmse000562 1
9 1 1.471 1 1 1 H48 bmse000562 1
10 1 1.032 1 1 1 H33 bmse000562 1
10 1 1.032 1 1 1 H32 bmse000562 1
10 1 1.032 1 1 1 H34 bmse000562 1
10 1 1.032 1 1 1 H37 bmse000562 1
10 1 1.032 1 1 1 H35 bmse000562 1
10 1 1.032 1 1 1 H36 bmse000562 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000562 1
2 bmse000562 1
3 bmse000562 1
4 bmse000562 1
5 bmse000562 1
6 bmse000562 1
7 bmse000562 1
8 bmse000562 1
9 bmse000562 1
10 bmse000562 1
11 bmse000562 1
12 bmse000562 1
13 bmse000562 1
14 bmse000562 1
15 bmse000562 1
16 bmse000562 1
17 bmse000562 1
18 bmse000562 1
19 bmse000562 1
20 bmse000562 1
21 bmse000562 1
22 bmse000562 1
23 bmse000562 1
24 bmse000562 1
25 bmse000562 1
26 bmse000562 1
27 bmse000562 1
28 bmse000562 1
29 bmse000562 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 3.860 Height bmse000562 1
2 4.619 Height bmse000562 1
3 4.647 Height bmse000562 1
4 4.396 Height bmse000562 1
5 7.271 Height bmse000562 1
6 4.748 Height bmse000562 1
7 7.307 Height bmse000562 1
8 6.333 Height bmse000562 1
9 11.366 Height bmse000562 1
10 6.304 Height bmse000562 1
11 6.536 Height bmse000562 1
12 11.189 Height bmse000562 1
13 41.276 Height bmse000562 1
14 6.637 Height bmse000562 1
15 13.415 Height bmse000562 1
16 46.627 Height bmse000562 1
17 40.611 Height bmse000562 1
18 2.756 Height bmse000562 1
19 6.432 Height bmse000562 1
20 8.714 Height bmse000562 1
21 6.752 Height bmse000562 1
22 7.670 Height bmse000562 1
23 3.405 Height bmse000562 1
24 10.547 Height bmse000562 1
25 8.640 Height bmse000562 1
26 9.327 Height bmse000562 1
27 7.873 Height bmse000562 1
28 7.964 Height bmse000562 1
29 101.639 Height bmse000562 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 7.074 bmse000562 1
2 1 7.051 bmse000562 1
3 1 7.044 bmse000562 1
4 1 7.021 bmse000562 1
5 1 6.332 bmse000562 1
6 1 6.313 bmse000562 1
7 1 6.301 bmse000562 1
8 1 6.282 bmse000562 1
9 1 6.164 bmse000562 1
10 1 6.147 bmse000562 1
11 1 6.132 bmse000562 1
12 1 5.800 bmse000562 1
13 1 2.368 bmse000562 1
14 1 2.038 bmse000562 1
15 1 2.026 bmse000562 1
16 1 2.012 bmse000562 1
17 1 1.718 bmse000562 1
18 1 1.643 bmse000562 1
19 1 1.631 bmse000562 1
20 1 1.620 bmse000562 1
21 1 1.612 bmse000562 1
22 1 1.608 bmse000562 1
23 1 1.594 bmse000562 1
24 1 1.483 bmse000562 1
25 1 1.478 bmse000562 1
26 1 1.471 bmse000562 1
27 1 1.466 bmse000562 1
28 1 1.460 bmse000562 1
29 1 1.032 bmse000562 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 bmse000562
_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' 30303.0303030303 bmse000562 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
2 $software_2 bmse000562 2
4 $software_4 bmse000562 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000562 2
2 bmse000562 2
3 bmse000562 2
4 bmse000562 2
5 bmse000562 2
6 bmse000562 2
7 bmse000562 2
8 bmse000562 2
9 bmse000562 2
10 bmse000562 2
11 bmse000562 2
12 bmse000562 2
13 bmse000562 2
14 bmse000562 2
15 bmse000562 2
16 bmse000562 2
17 bmse000562 2
18 bmse000562 2
19 bmse000562 2
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 1 172.467 s bmse000562 2
2 1 155.496 s bmse000562 2
3 1 140.478 s bmse000562 2
4 1 137.872 s bmse000562 2
5 1 137.419 s bmse000562 2
6 1 135.113 s bmse000562 2
7 1 132.066 s bmse000562 2
8 1 130.387 s bmse000562 2
9 1 129.616 s bmse000562 2
10 1 129.226 s bmse000562 2
11 1 117.849 s bmse000562 2
12 1 39.806 s bmse000562 2
13 1 34.472 s bmse000562 2
14 1 33.331 s bmse000562 2
15 1 29.172 s bmse000562 2
16 1 21.972 s bmse000562 2
17 1 19.419 s bmse000562 2
18 1 14.263 s bmse000562 2
19 1 13.156 s bmse000562 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_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 1 172.467 1 1 1 C19 bmse000562 2
2 1 155.496 1 1 1 C16 bmse000562 2
3 1 140.478 1 1 1 C15 bmse000562 2
4 1 137.872 1 1 1 C18 bmse000562 2
5 1 137.419 1 1 1 C11 bmse000562 2
6 1 135.113 1 1 1 C9 bmse000562 2
7 1 132.066 1 1 1 C6 bmse000562 2
8 1 130.387 1 1 1 C17 bmse000562 2
9 1 129.616 1 1 1 C8 bmse000562 2
10 1 129.226 1 1 1 C12 bmse000562 2
11 1 117.849 1 1 1 C14 bmse000562 2
12 1 39.806 1 1 1 C13 bmse000562 2
13 1 34.472 1 1 1 C20 bmse000562 2
14 1 33.331 1 1 1 C10 bmse000562 2
15 1 29.172 1 1 1 C4 bmse000562 2
15 1 29.172 1 1 1 C5 bmse000562 2
16 1 21.972 1 1 1 C3 bmse000562 2
17 1 19.419 1 1 1 C7 bmse000562 2
18 1 14.263 1 1 1 C2 bmse000562 2
19 1 13.156 1 1 1 C1 bmse000562 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000562 2
2 bmse000562 2
3 bmse000562 2
4 bmse000562 2
5 bmse000562 2
6 bmse000562 2
7 bmse000562 2
8 bmse000562 2
9 bmse000562 2
10 bmse000562 2
11 bmse000562 2
12 bmse000562 2
13 bmse000562 2
14 bmse000562 2
15 bmse000562 2
16 bmse000562 2
17 bmse000562 2
18 bmse000562 2
19 bmse000562 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 22.154 Height bmse000562 2
2 24.801 Height bmse000562 2
3 25.053 Height bmse000562 2
4 23.320 Height bmse000562 2
5 15.732 Height bmse000562 2
6 18.917 Height bmse000562 2
7 19.762 Height bmse000562 2
8 23.516 Height bmse000562 2
9 25.168 Height bmse000562 2
10 20.582 Height bmse000562 2
11 32.991 Height bmse000562 2
12 39.020 Height bmse000562 2
13 30.045 Height bmse000562 2
14 30.290 Height bmse000562 2
15 50.487 Height bmse000562 2
16 36.426 Height bmse000562 2
17 23.710 Height bmse000562 2
18 12.184 Height bmse000562 2
19 13.498 Height bmse000562 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 1 172.477 bmse000562 2
2 1 155.505 bmse000562 2
3 1 140.490 bmse000562 2
4 1 137.886 bmse000562 2
5 1 137.432 bmse000562 2
6 1 135.128 bmse000562 2
7 1 132.080 bmse000562 2
8 1 130.402 bmse000562 2
9 1 129.631 bmse000562 2
10 1 129.240 bmse000562 2
11 1 117.868 bmse000562 2
12 1 39.830 bmse000562 2
13 1 34.496 bmse000562 2
14 1 33.355 bmse000562 2
15 1 29.194 bmse000562 2
16 1 21.996 bmse000562 2
17 1 19.437 bmse000562 2
18 1 14.291 bmse000562 2
19 1 13.169 bmse000562 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 bmse000562
_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' 28943.5600578871 bmse000562 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
2 $software_2 bmse000562 3
4 $software_4 bmse000562 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000562 3
2 bmse000562 3
3 bmse000562 3
4 bmse000562 3
5 bmse000562 3
6 bmse000562 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 1 137.419 bmse000562 3
2 1 135.113 bmse000562 3
3 1 132.066 bmse000562 3
4 1 129.616 bmse000562 3
5 1 129.226 bmse000562 3
6 1 117.849 bmse000562 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_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 1 137.419 1 1 1 C11 bmse000562 3
2 1 135.113 1 1 1 C9 bmse000562 3
3 1 132.066 1 1 1 C6 bmse000562 3
4 1 129.616 1 1 1 C8 bmse000562 3
5 1 129.226 1 1 1 C12 bmse000562 3
6 1 117.849 1 1 1 C14 bmse000562 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 bmse000562
_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' 28943.5600578871 bmse000562 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
2 $software_2 bmse000562 4
4 $software_4 bmse000562 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000562 4
2 bmse000562 4
3 bmse000562 4
4 bmse000562 4
5 bmse000562 4
6 bmse000562 4
7 bmse000562 4
8 bmse000562 4
9 bmse000562 4
10 bmse000562 4
11 bmse000562 4
12 bmse000562 4
13 bmse000562 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 1 137.419 positive bmse000562 4
2 1 135.113 positive bmse000562 4
3 1 132.066 positive bmse000562 4
4 1 129.616 positive bmse000562 4
5 1 129.226 positive bmse000562 4
6 1 117.849 positive bmse000562 4
7 1 39.806 negative bmse000562 4
8 1 33.331 negative bmse000562 4
9 1 29.172 positive bmse000562 4
10 1 21.972 positive bmse000562 4
11 1 19.419 negative bmse000562 4
12 1 14.263 positive bmse000562 4
13 1 13.156 positive bmse000562 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_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 1 137.419 1 1 1 C11 bmse000562 4
2 1 135.113 1 1 1 C9 bmse000562 4
3 1 132.066 1 1 1 C6 bmse000562 4
4 1 129.616 1 1 1 C8 bmse000562 4
5 1 129.226 1 1 1 C12 bmse000562 4
6 1 117.849 1 1 1 C14 bmse000562 4
7 1 39.806 1 1 1 C13 bmse000562 4
8 1 33.331 1 1 1 C10 bmse000562 4
9 1 29.172 1 1 1 C4 bmse000562 4
9 1 29.172 1 1 1 C5 bmse000562 4
10 1 21.972 1 1 1 C3 bmse000562 4
11 1 19.419 1 1 1 C7 bmse000562 4
12 1 14.263 1 1 1 C2 bmse000562 4
13 1 13.156 1 1 1 C1 bmse000562 4
stop_
save_
save_spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Entry_ID bmse000562
_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' 4699.24812030075 bmse000562 5
2 C 13 'Full C' 21367.5213675214 bmse000562 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 bmse000562 5
3 $software_3 bmse000562 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000562 5
2 bmse000562 5
3 bmse000562 5
4 bmse000562 5
5 bmse000562 5
6 bmse000562 5
7 bmse000562 5
8 bmse000562 5
9 bmse000562 5
10 bmse000562 5
11 bmse000562 5
12 bmse000562 5
13 bmse000562 5
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 6.141 bmse000562 5
1 2 137.330 bmse000562 5
2 1 6.308 bmse000562 5
2 2 134.758 bmse000562 5
3 1 7.039 bmse000562 5
3 2 131.463 bmse000562 5
4 1 6.146 bmse000562 5
4 2 129.391 bmse000562 5
5 1 6.288 bmse000562 5
5 2 128.741 bmse000562 5
6 1 5.790 bmse000562 5
6 2 117.404 bmse000562 5
7 1 1.466 bmse000562 5
7 2 39.755 bmse000562 5
8 1 2.017 bmse000562 5
8 2 33.109 bmse000562 5
9 1 1.022 bmse000562 5
9 2 29.040 bmse000562 5
10 1 1.607 bmse000562 5
10 2 19.165 bmse000562 5
11 1 2.003 bmse000562 5
11 2 12.874 bmse000562 5
12 1 2.360 bmse000562 5
12 2 13.840 bmse000562 5
13 1 1.711 bmse000562 5
13 2 21.894 bmse000562 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_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 6.141 1 1 1 H31 ? bmse000562 5
1 1 6.141 1 1 1 H41 ? bmse000562 5
1 2 137.330 1 1 1 C11 ? bmse000562 5
2 1 6.308 1 1 1 H42 ? bmse000562 5
2 1 6.308 1 1 1 H46 ? bmse000562 5
2 2 134.758 1 1 1 C9 ? bmse000562 5
3 1 7.039 1 1 1 H38 ? bmse000562 5
3 2 131.463 1 1 1 C6 'Long range coupling with peak(s) to c18' bmse000562 5
4 1 6.146 1 1 1 H41 ? bmse000562 5
4 1 6.146 1 1 1 H31 ? bmse000562 5
4 2 129.391 1 1 1 C8 ? bmse000562 5
5 1 6.288 1 1 1 H46 ? bmse000562 5
5 1 6.288 1 1 1 H42 ? bmse000562 5
5 2 128.741 1 1 1 C12 'Long range coupling with peak(s) to c13' bmse000562 5
6 1 5.790 1 1 1 H49 ? bmse000562 5
6 2 117.404 1 1 1 C14 ? bmse000562 5
7 1 1.466 1 1 1 H47 ? bmse000562 5
7 1 1.466 1 1 1 H48 ? bmse000562 5
7 2 39.755 1 1 1 C13 ? bmse000562 5
8 1 2.017 1 1 1 H43 ? bmse000562 5
8 1 2.017 1 1 1 H44 ? bmse000562 5
8 1 2.017 1 1 1 H25 ? bmse000562 5
8 1 2.017 1 1 1 H24 ? bmse000562 5
8 1 2.017 1 1 1 H23 ? bmse000562 5
8 2 33.109 1 1 1 C10 ? bmse000562 5
9 1 1.022 1 1 1 H33 ? bmse000562 5
9 1 1.022 1 1 1 H32 ? bmse000562 5
9 1 1.022 1 1 1 H34 ? bmse000562 5
9 1 1.022 1 1 1 H37 ? bmse000562 5
9 1 1.022 1 1 1 H35 ? bmse000562 5
9 1 1.022 1 1 1 H36 ? bmse000562 5
9 2 29.040 1 1 1 C4 ? bmse000562 5
9 2 29.040 1 1 1 C5 ? bmse000562 5
10 1 1.607 1 1 1 H39 ? bmse000562 5
10 1 1.607 1 1 1 H40 ? bmse000562 5
10 2 19.165 1 1 1 C7 'Long range coupling with peak(s) to c4, 7' bmse000562 5
11 1 2.003 1 1 1 H43 ? bmse000562 5
11 1 2.003 1 1 1 H44 ? bmse000562 5
11 1 2.003 1 1 1 H25 ? bmse000562 5
11 1 2.003 1 1 1 H24 ? bmse000562 5
11 1 2.003 1 1 1 H23 ? bmse000562 5
11 2 12.874 1 1 1 C1 ? bmse000562 5
12 1 2.360 1 1 1 H28 ? bmse000562 5
12 1 2.360 1 1 1 H26 ? bmse000562 5
12 1 2.360 1 1 1 H27 ? bmse000562 5
12 2 13.840 1 1 1 C2 ? bmse000562 5
13 1 1.711 1 1 1 H30 ? bmse000562 5
13 1 1.711 1 1 1 H29 ? bmse000562 5
13 1 1.711 1 1 1 H31 ? bmse000562 5
13 2 21.894 1 1 1 C3 ? bmse000562 5
stop_
save_