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_