data_bmse000700 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000700 _Entry.Title 16_hydroxyhexadecanoic_acid _Entry.Version_type update _Entry.Submission_date 2010-02-03 _Entry.Accession_date 2010-02-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-02-03 _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/BMSE000700 _Entry.BMRB_internal_directory_name 16_hydroxyhexadecanoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000700 2 Mark Anderson E. bmse000700 3 John Markley L. bmse000700 4 Ravi Rapolu ? bmse000700 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 bmse000700 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000700 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 16 bmse000700 '1H chemical shifts' 30 bmse000700 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 . . 2010-02-03 2010-02-03 original BMRB 'Original spectra from MMC' bmse000700 2 . . 2010-09-09 2010-02-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Joffre' bmse000700 3 . . 2010-11-12 2010-02-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000700 4 . . 2010-11-12 2010-02-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000700 5 . . 2011-03-04 2010-02-03 update BMRB 'Fixed peak list ID issue' bmse000700 6 . . 2011-04-04 2010-02-03 update BMRB 'Added Provenance tag to chem_comp' bmse000700 7 . . 2011-04-11 2010-02-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000700 8 . . 2011-09-09 2010-02-03 update BMRB 'Brought up to date with latest Dictionary' bmse000700 9 . . 2011-12-14 2010-02-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000700 10 . . 2011-12-16 2010-02-03 update BMRB 'Standardized solvent' bmse000700 11 . . 2012-09-13 2010-02-03 update BMRB 'Added PubChem SID 111677837 to database loop' bmse000700 12 . . 2012-10-17 2010-02-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000700 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000700 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000700 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000700 _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. bmse000700 1 2 T. Barrett T. ? bmse000700 1 3 D. Benson D. A. bmse000700 1 4 S. Bryant S. H. bmse000700 1 5 K. Canese K. ? bmse000700 1 6 V. Chetvenin V. ? bmse000700 1 7 D. Church D. M. bmse000700 1 8 M. DiCuccio M. ? bmse000700 1 9 R. Edgar R. ? bmse000700 1 10 S. Federhen S. ? bmse000700 1 11 L. Geer L. Y. bmse000700 1 12 W. Helmberg W. ? bmse000700 1 13 Y. Kapustin Y. ? bmse000700 1 14 D. Kenton D. L. bmse000700 1 15 O. Khovayko O. ? bmse000700 1 16 D. Lipman D. J. bmse000700 1 17 T. Madden T. L. bmse000700 1 18 D. Maglott D. R. bmse000700 1 19 J. Ostell J. ? bmse000700 1 20 K. Pruitt K. D. bmse000700 1 21 G. Schuler G. D. bmse000700 1 22 L. Schriml L. M. bmse000700 1 23 E. Sequeira E. ? bmse000700 1 24 S. Sherry S. T. bmse000700 1 25 K. Sirotkin K. ? bmse000700 1 26 A. Souvorov A. ? bmse000700 1 27 G. Starchenko G. ? bmse000700 1 28 T. Suzek T. O. bmse000700 1 29 R. Tatusov R. ? bmse000700 1 30 T. Tatusova T. A. bmse000700 1 31 L. Bagner L. ? bmse000700 1 32 E. Yaschenko E. ? bmse000700 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000700 _Assembly.ID 1 _Assembly.Name '16-hydroxyhexadecanoic 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 '16-hydroxyhexadecanoic acid' 1 $16-hydroxyhexadecanoic-acid yes native no no bmse000700 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_16-hydroxyhexadecanoic-acid _Entity.Sf_category entity _Entity.Sf_framecode 16-hydroxyhexadecanoic-acid _Entity.Entry_ID bmse000700 _Entity.ID 1 _Entity.Name '16-hydroxyhexadecanoic 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 bmse000700 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 bmse000700 _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 $16-hydroxyhexadecanoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000700 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 bmse000700 _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 $16-hydroxyhexadecanoic-acid 'chemical synthesis' bmse000700 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 bmse000700 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '16-hydroxyhexadecanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000700 _Chem_comp.InChI_code InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C16 H32 O3' _Chem_comp.Formula_weight 272.42348 _Chem_comp.Formula_mono_iso_wt_nat 272.2351448935 _Chem_comp.Formula_mono_iso_wt_13C 288.2888222983 _Chem_comp.Formula_mono_iso_wt_15N 272.2351448935 _Chem_comp.Formula_mono_iso_wt_13C_15N 288.2888222983 _Chem_comp.Image_file_name bmse000700.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000700.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 'Juniperic acid' synonym bmse000700 1 '16-hydroxy-hexadecanoic acid' synonym bmse000700 1 'Hexadecanoic acid, 16-hydroxy-' synonym bmse000700 1 'omega-Hydroxypalmitic acid' synonym bmse000700 1 '16-Hydroxypalmitic acid' synonym bmse000700 1 'Palmitic acid, 16-hydroxy-' synonym bmse000700 1 '16-Hydroxyhexadecanoic acid' synonym bmse000700 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/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) ; INCHI na na bmse000700 1 InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHI ALATIS 3.003 bmse000700 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 '16-hydroxyhexadecanoic acid' PUBCHEM_IUPAC_NAME bmse000700 1 '16-hydroxypalmitic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000700 1 '16-hydroxyhexadecanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000700 1 '16-hydroxyhexadecanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000700 1 '16-hydroxyhexadecanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000700 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(CCCCCCCC(=O)O)CCCCCCCO bmse000700 1 isomeric C(CCCCCCCC(=O)O)CCCCCCCO bmse000700 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 O17 O 17.2594 0.2500 1 bmse000700 1 O18 O 2.5369 0.7500 2 bmse000700 1 O19 O 3.4030 -0.7500 3 bmse000700 1 C1 C 10.3312 0.2500 4 bmse000700 1 C2 C 9.4651 0.7500 5 bmse000700 1 C3 C 11.1972 0.7500 6 bmse000700 1 C4 C 8.5991 0.2500 7 bmse000700 1 C5 C 12.0632 0.2500 8 bmse000700 1 C6 C 7.7331 0.7500 9 bmse000700 1 C7 C 12.9292 0.7500 10 bmse000700 1 C8 C 6.8671 0.2500 11 bmse000700 1 C9 C 13.7953 0.2500 12 bmse000700 1 C10 C 6.0010 0.7500 13 bmse000700 1 C11 C 14.6613 0.7500 14 bmse000700 1 C12 C 5.1350 0.2500 15 bmse000700 1 C13 C 15.5273 0.2500 16 bmse000700 1 C14 C 4.2690 0.7500 17 bmse000700 1 C15 C 16.3933 0.7500 18 bmse000700 1 C16 C 3.4030 0.2500 19 bmse000700 1 H20 H 10.7297 -0.2249 20 bmse000700 1 H21 H 9.9326 -0.2249 21 bmse000700 1 H22 H 9.0666 1.2249 22 bmse000700 1 H23 H 9.8637 1.2249 23 bmse000700 1 H24 H 10.7987 1.2249 24 bmse000700 1 H25 H 11.5957 1.2249 25 bmse000700 1 H26 H 8.9976 -0.2249 26 bmse000700 1 H27 H 8.2006 -0.2249 27 bmse000700 1 H28 H 12.4617 -0.2249 28 bmse000700 1 H29 H 11.6647 -0.2249 29 bmse000700 1 H30 H 7.3346 1.2249 30 bmse000700 1 H31 H 8.1316 1.2249 31 bmse000700 1 H32 H 12.5307 1.2249 32 bmse000700 1 H33 H 13.3278 1.2249 33 bmse000700 1 H34 H 7.2656 -0.2249 34 bmse000700 1 H35 H 6.4685 -0.2249 35 bmse000700 1 H36 H 14.1938 -0.2249 36 bmse000700 1 H37 H 13.3967 -0.2249 37 bmse000700 1 H38 H 5.6025 1.2249 38 bmse000700 1 H39 H 6.3996 1.2249 39 bmse000700 1 H40 H 14.2628 1.2249 40 bmse000700 1 H41 H 15.0598 1.2249 41 bmse000700 1 H42 H 4.7365 -0.2249 42 bmse000700 1 H43 H 5.5335 -0.2249 43 bmse000700 1 H44 H 15.9258 -0.2249 44 bmse000700 1 H45 H 15.1288 -0.2249 45 bmse000700 1 H46 H 3.8705 1.2249 46 bmse000700 1 H47 H 4.6675 1.2249 47 bmse000700 1 H48 H 15.9948 1.2249 48 bmse000700 1 H49 H 16.7919 1.2249 49 bmse000700 1 H50 H 17.7963 0.5600 50 bmse000700 1 H51 H 2.0000 0.4400 51 bmse000700 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O17 O1 BMRB bmse000700 1 O18 O2 BMRB bmse000700 1 O19 O3 BMRB bmse000700 1 C1 C4 BMRB bmse000700 1 C2 C5 BMRB bmse000700 1 C3 C6 BMRB bmse000700 1 C4 C7 BMRB bmse000700 1 C5 C8 BMRB bmse000700 1 C6 C9 BMRB bmse000700 1 C7 C10 BMRB bmse000700 1 C8 C11 BMRB bmse000700 1 C9 C12 BMRB bmse000700 1 C10 C13 BMRB bmse000700 1 C11 C14 BMRB bmse000700 1 C12 C15 BMRB bmse000700 1 C13 C16 BMRB bmse000700 1 C14 C17 BMRB bmse000700 1 C15 C18 BMRB bmse000700 1 C16 C19 BMRB bmse000700 1 H20 H20 BMRB bmse000700 1 H21 H21 BMRB bmse000700 1 H22 H22 BMRB bmse000700 1 H23 H23 BMRB bmse000700 1 H24 H24 BMRB bmse000700 1 H25 H25 BMRB bmse000700 1 H26 H26 BMRB bmse000700 1 H27 H27 BMRB bmse000700 1 H28 H28 BMRB bmse000700 1 H29 H29 BMRB bmse000700 1 H30 H30 BMRB bmse000700 1 H31 H31 BMRB bmse000700 1 H32 H32 BMRB bmse000700 1 H33 H33 BMRB bmse000700 1 H34 H34 BMRB bmse000700 1 H35 H35 BMRB bmse000700 1 H36 H36 BMRB bmse000700 1 H37 H37 BMRB bmse000700 1 H38 H38 BMRB bmse000700 1 H39 H39 BMRB bmse000700 1 H40 H40 BMRB bmse000700 1 H41 H41 BMRB bmse000700 1 H42 H42 BMRB bmse000700 1 H43 H43 BMRB bmse000700 1 H44 H44 BMRB bmse000700 1 H45 H45 BMRB bmse000700 1 H46 H46 BMRB bmse000700 1 H47 H47 BMRB bmse000700 1 H48 H48 BMRB bmse000700 1 H49 H49 BMRB bmse000700 1 H50 H50 BMRB bmse000700 1 H51 H51 BMRB bmse000700 1 O17 O17 ALATIS bmse000700 1 O18 O18 ALATIS bmse000700 1 O19 O19 ALATIS bmse000700 1 C1 C1 ALATIS bmse000700 1 C2 C2 ALATIS bmse000700 1 C3 C3 ALATIS bmse000700 1 C4 C4 ALATIS bmse000700 1 C5 C5 ALATIS bmse000700 1 C6 C6 ALATIS bmse000700 1 C7 C7 ALATIS bmse000700 1 C8 C8 ALATIS bmse000700 1 C9 C9 ALATIS bmse000700 1 C10 C10 ALATIS bmse000700 1 C11 C11 ALATIS bmse000700 1 C12 C12 ALATIS bmse000700 1 C13 C13 ALATIS bmse000700 1 C14 C14 ALATIS bmse000700 1 C15 C15 ALATIS bmse000700 1 C16 C16 ALATIS bmse000700 1 H20 H20 ALATIS bmse000700 1 H21 H21 ALATIS bmse000700 1 H22 H22 ALATIS bmse000700 1 H23 H23 ALATIS bmse000700 1 H24 H24 ALATIS bmse000700 1 H25 H25 ALATIS bmse000700 1 H26 H26 ALATIS bmse000700 1 H27 H27 ALATIS bmse000700 1 H28 H28 ALATIS bmse000700 1 H29 H29 ALATIS bmse000700 1 H30 H30 ALATIS bmse000700 1 H31 H31 ALATIS bmse000700 1 H32 H32 ALATIS bmse000700 1 H33 H33 ALATIS bmse000700 1 H34 H34 ALATIS bmse000700 1 H35 H35 ALATIS bmse000700 1 H36 H36 ALATIS bmse000700 1 H37 H37 ALATIS bmse000700 1 H38 H38 ALATIS bmse000700 1 H39 H39 ALATIS bmse000700 1 H40 H40 ALATIS bmse000700 1 H41 H41 ALATIS bmse000700 1 H42 H42 ALATIS bmse000700 1 H43 H43 ALATIS bmse000700 1 H44 H44 ALATIS bmse000700 1 H45 H45 ALATIS bmse000700 1 H46 H46 ALATIS bmse000700 1 H47 H47 ALATIS bmse000700 1 H48 H48 ALATIS bmse000700 1 H49 H49 ALATIS bmse000700 1 H50 H50 ALATIS bmse000700 1 H51 H51 ALATIS bmse000700 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 O17 C15 bmse000700 1 2 covalent SING O17 H50 bmse000700 1 3 covalent SING O18 C16 bmse000700 1 4 covalent SING O18 H51 bmse000700 1 5 covalent DOUB O19 C16 bmse000700 1 6 covalent SING C1 C2 bmse000700 1 7 covalent SING C1 C3 bmse000700 1 8 covalent SING C1 H20 bmse000700 1 9 covalent SING C1 H21 bmse000700 1 10 covalent SING C2 C4 bmse000700 1 11 covalent SING C2 H22 bmse000700 1 12 covalent SING C2 H23 bmse000700 1 13 covalent SING C3 C5 bmse000700 1 14 covalent SING C3 H24 bmse000700 1 15 covalent SING C3 H25 bmse000700 1 16 covalent SING C4 C6 bmse000700 1 17 covalent SING C4 H26 bmse000700 1 18 covalent SING C4 H27 bmse000700 1 19 covalent SING C5 C7 bmse000700 1 20 covalent SING C5 H28 bmse000700 1 21 covalent SING C5 H29 bmse000700 1 22 covalent SING C6 C8 bmse000700 1 23 covalent SING C6 H30 bmse000700 1 24 covalent SING C6 H31 bmse000700 1 25 covalent SING C7 C9 bmse000700 1 26 covalent SING C7 H32 bmse000700 1 27 covalent SING C7 H33 bmse000700 1 28 covalent SING C8 C10 bmse000700 1 29 covalent SING C8 H34 bmse000700 1 30 covalent SING C8 H35 bmse000700 1 31 covalent SING C9 C11 bmse000700 1 32 covalent SING C9 H36 bmse000700 1 33 covalent SING C9 H37 bmse000700 1 34 covalent SING C10 C12 bmse000700 1 35 covalent SING C10 H38 bmse000700 1 36 covalent SING C10 H39 bmse000700 1 37 covalent SING C11 C13 bmse000700 1 38 covalent SING C11 H40 bmse000700 1 39 covalent SING C11 H41 bmse000700 1 40 covalent SING C12 C14 bmse000700 1 41 covalent SING C12 H42 bmse000700 1 42 covalent SING C12 H43 bmse000700 1 43 covalent SING C13 C15 bmse000700 1 44 covalent SING C13 H44 bmse000700 1 45 covalent SING C13 H45 bmse000700 1 46 covalent SING C14 C16 bmse000700 1 47 covalent SING C14 H46 bmse000700 1 48 covalent SING C14 H47 bmse000700 1 49 covalent SING C15 H48 bmse000700 1 50 covalent SING C15 H49 bmse000700 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 111677837 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 10466 cid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 24850642 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 7850148 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 10378429 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 87246603 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 5711813 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no PubChem 153752 sid '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no 'CAS Registry' 506-13-8 'registry number' '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no Sigma-Aldrich 177490_ALDRICH ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no ChEBI CHEBI:55328 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no EINECS 208-028-7 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no LipidMAPS LMFA01050051 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no ChemDB 5752896 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no ChemIDplus 000506138 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 no NIST 2917536532 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 yes MMCD cq_10346 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 1 yes MDL MFCD00002750 ? '16-hydroxyhexadecanoic acid' 'matching entry' bmse000700 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 bmse000700 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000700 _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 '16-hydroxyhexadecanoic acid' 'natural abundance' 1 $16-hydroxyhexadecanoic-acid Solute Saturated 1 Sigma '16-hydroxyhexadecanoic acid' n/a bmse000700 1 2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000700 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000700 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 bmse000700 _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 bmse000700 1 temperature 298 K bmse000700 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000700 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000700 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000700 1 Processing bmse000700 1 'Data analysis' bmse000700 1 'Peak picking' bmse000700 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000700 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000700 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000700 2 Processing bmse000700 2 'Data analysis' bmse000700 2 'Peak picking' bmse000700 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000700 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000700 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000700 3 'Peak picking' bmse000700 3 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 bmse000700 _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 bmse000700 _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 bmse000700 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000700 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' bmse000700 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000700 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000700 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000700 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 bmse000700 _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 bmse000700 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000700 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 bmse000700 _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 bmse000700 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000700 1 3 '1D 13C' 1 $sample_1 bmse000700 1 4 '1D DEPT90' 1 $sample_1 bmse000700 1 5 '1D DEPT135' 1 $sample_1 bmse000700 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000700 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000700 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000700 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 bmse000700 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 33 1 C4 bmse000700 1 2 1 1 1 C2 C 13 33.367 4 C5 bmse000700 1 3 1 1 1 C3 C 13 30.480 4 C6 bmse000700 1 4 1 1 1 C4 C 13 30.425 4 C7 bmse000700 1 5 1 1 1 C5 C 13 30.334 4 C8 bmse000700 1 6 1 1 1 C6 C 13 30.158 4 C9 bmse000700 1 7 1 1 1 C7 C 13 29.950 4 C10 bmse000700 1 8 1 1 1 C8 C 13 26.689 4 C11 bmse000700 1 9 1 1 1 C9 C 13 33.367 4 C12 bmse000700 1 10 1 1 1 C10 C 13 30.480 4 C13 bmse000700 1 11 1 1 1 C11 C 13 30.425 4 C14 bmse000700 1 12 1 1 1 C12 C 13 25.782 1 C15 bmse000700 1 13 1 1 1 C13 C 13 30.334 4 C16 bmse000700 1 14 1 1 1 C14 C 13 34.774 1 C17 bmse000700 1 15 1 1 1 C15 C 13 62.364 1 C18 bmse000700 1 16 1 1 1 C16 C 13 176.749 1 C19 bmse000700 1 17 1 1 1 H20 H 1 1.521 4 H20 bmse000700 1 18 1 1 1 H21 H 1 1.291 4 H21 bmse000700 1 19 1 1 1 H22 H 1 1.521 4 H22 bmse000700 1 20 1 1 1 H23 H 1 1.291 4 H23 bmse000700 1 21 1 1 1 H24 H 1 1.521 4 H24 bmse000700 1 22 1 1 1 H25 H 1 1.291 4 H25 bmse000700 1 23 1 1 1 H26 H 1 1.521 4 H26 bmse000700 1 24 1 1 1 H27 H 1 1.291 4 H27 bmse000700 1 25 1 1 1 H28 H 1 1.521 4 H28 bmse000700 1 26 1 1 1 H29 H 1 1.291 4 H29 bmse000700 1 27 1 1 1 H30 H 1 1.521 4 H30 bmse000700 1 28 1 1 1 H31 H 1 1.291 4 H31 bmse000700 1 29 1 1 1 H32 H 1 1.521 4 H32 bmse000700 1 30 1 1 1 H33 H 1 1.291 4 H33 bmse000700 1 31 1 1 1 H34 H 1 1.521 4 H34 bmse000700 1 32 1 1 1 H35 H 1 1.291 4 H35 bmse000700 1 33 1 1 1 H36 H 1 1.521 4 H36 bmse000700 1 34 1 1 1 H37 H 1 1.291 4 H37 bmse000700 1 35 1 1 1 H38 H 1 1.521 4 H38 bmse000700 1 36 1 1 1 H39 H 1 1.291 4 H39 bmse000700 1 37 1 1 1 H40 H 1 1.521 4 H40 bmse000700 1 38 1 1 1 H41 H 1 1.291 4 H41 bmse000700 1 39 1 1 1 H42 H 1 1.594 1 H42 bmse000700 1 40 1 1 1 H43 H 1 1.594 1 H43 bmse000700 1 41 1 1 1 H44 H 1 1.521 4 H44 bmse000700 1 42 1 1 1 H45 H 1 1.291 4 H45 bmse000700 1 43 1 1 1 H46 H 1 2.241 1 H46 bmse000700 1 44 1 1 1 H47 H 1 2.241 1 H47 bmse000700 1 45 1 1 1 H48 H 1 3.518 1 H48 bmse000700 1 46 1 1 1 H49 H 1 3.518 1 H49 bmse000700 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000700 1 1 3 bmse000700 1 1 4 bmse000700 1 1 5 bmse000700 1 1 6 bmse000700 1 1 7 bmse000700 1 1 8 bmse000700 1 1 9 bmse000700 1 1 10 bmse000700 1 1 11 bmse000700 1 1 13 bmse000700 1 2 17 bmse000700 1 2 18 bmse000700 1 2 19 bmse000700 1 2 20 bmse000700 1 2 21 bmse000700 1 2 22 bmse000700 1 2 23 bmse000700 1 2 24 bmse000700 1 2 25 bmse000700 1 2 26 bmse000700 1 2 27 bmse000700 1 2 28 bmse000700 1 2 29 bmse000700 1 2 30 bmse000700 1 2 31 bmse000700 1 2 32 bmse000700 1 2 33 bmse000700 1 2 34 bmse000700 1 2 35 bmse000700 1 2 36 bmse000700 1 2 37 bmse000700 1 2 38 bmse000700 1 2 41 bmse000700 1 2 42 bmse000700 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 bmse000700 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000700 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000700 1 2 $software_2 bmse000700 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000700 1 2 bmse000700 1 3 bmse000700 1 4 bmse000700 1 5 bmse000700 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 2 integration bmse000700 1 2 2 integration bmse000700 1 3 2 integration bmse000700 1 4 2 integration bmse000700 1 5 22 integration bmse000700 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 3.518 ? bmse000700 1 2 1 2.241 t bmse000700 1 3 1 1.594 m bmse000700 1 4 1 1.521 m bmse000700 1 5 1 1.291 m bmse000700 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 3.518 1 1 1 H48 bmse000700 1 1 1 3.518 1 1 1 H49 bmse000700 1 2 1 2.241 1 1 1 H46 bmse000700 1 2 1 2.241 1 1 1 H47 bmse000700 1 3 1 1.594 1 1 1 H42 bmse000700 1 3 1 1.594 1 1 1 H43 bmse000700 1 4 1 1.521 1 1 1 H20 bmse000700 1 4 1 1.521 1 1 1 H21 bmse000700 1 4 1 1.521 1 1 1 H22 bmse000700 1 4 1 1.521 1 1 1 H23 bmse000700 1 4 1 1.521 1 1 1 H24 bmse000700 1 4 1 1.521 1 1 1 H25 bmse000700 1 4 1 1.521 1 1 1 H26 bmse000700 1 4 1 1.521 1 1 1 H27 bmse000700 1 4 1 1.521 1 1 1 H28 bmse000700 1 4 1 1.521 1 1 1 H29 bmse000700 1 4 1 1.521 1 1 1 H30 bmse000700 1 4 1 1.521 1 1 1 H31 bmse000700 1 4 1 1.521 1 1 1 H32 bmse000700 1 4 1 1.521 1 1 1 H33 bmse000700 1 4 1 1.521 1 1 1 H34 bmse000700 1 4 1 1.521 1 1 1 H35 bmse000700 1 4 1 1.521 1 1 1 H36 bmse000700 1 4 1 1.521 1 1 1 H37 bmse000700 1 4 1 1.521 1 1 1 H38 bmse000700 1 4 1 1.521 1 1 1 H39 bmse000700 1 4 1 1.521 1 1 1 H40 bmse000700 1 4 1 1.521 1 1 1 H41 bmse000700 1 4 1 1.521 1 1 1 H44 bmse000700 1 4 1 1.521 1 1 1 H45 bmse000700 1 5 1 1.291 1 1 1 H20 bmse000700 1 5 1 1.291 1 1 1 H21 bmse000700 1 5 1 1.291 1 1 1 H22 bmse000700 1 5 1 1.291 1 1 1 H23 bmse000700 1 5 1 1.291 1 1 1 H24 bmse000700 1 5 1 1.291 1 1 1 H25 bmse000700 1 5 1 1.291 1 1 1 H26 bmse000700 1 5 1 1.291 1 1 1 H27 bmse000700 1 5 1 1.291 1 1 1 H28 bmse000700 1 5 1 1.291 1 1 1 H29 bmse000700 1 5 1 1.291 1 1 1 H30 bmse000700 1 5 1 1.291 1 1 1 H31 bmse000700 1 5 1 1.291 1 1 1 H32 bmse000700 1 5 1 1.291 1 1 1 H33 bmse000700 1 5 1 1.291 1 1 1 H34 bmse000700 1 5 1 1.291 1 1 1 H35 bmse000700 1 5 1 1.291 1 1 1 H36 bmse000700 1 5 1 1.291 1 1 1 H37 bmse000700 1 5 1 1.291 1 1 1 H38 bmse000700 1 5 1 1.291 1 1 1 H39 bmse000700 1 5 1 1.291 1 1 1 H40 bmse000700 1 5 1 1.291 1 1 1 H41 bmse000700 1 5 1 1.291 1 1 1 H44 bmse000700 1 5 1 1.291 1 1 1 H45 bmse000700 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000700 1 2 bmse000700 1 3 bmse000700 1 4 bmse000700 1 5 bmse000700 1 6 bmse000700 1 7 bmse000700 1 8 bmse000700 1 9 bmse000700 1 10 bmse000700 1 11 bmse000700 1 12 bmse000700 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 7.508 Height bmse000700 1 2 13.162 Height bmse000700 1 3 7.047 Height bmse000700 1 4 6.211 Height bmse000700 1 5 12.207 Height bmse000700 1 6 6.912 Height bmse000700 1 7 6.675 Height bmse000700 1 8 5.129 Height bmse000700 1 9 4.792 Height bmse000700 1 10 7.066 Height bmse000700 1 11 5.635 Height bmse000700 1 12 99.315 Height bmse000700 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 3.531 bmse000700 1 2 1 3.518 bmse000700 1 3 1 3.504 bmse000700 1 4 1 2.255 bmse000700 1 5 1 2.241 bmse000700 1 6 1 2.226 bmse000700 1 7 1 1.590 bmse000700 1 8 1 1.578 bmse000700 1 9 1 1.532 bmse000700 1 10 1 1.519 bmse000700 1 11 1 1.506 bmse000700 1 12 1 1.291 bmse000700 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 bmse000700 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000700 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000700 2 2 $software_2 bmse000700 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000700 2 2 bmse000700 2 3 bmse000700 2 4 bmse000700 2 5 bmse000700 2 6 bmse000700 2 7 bmse000700 2 8 bmse000700 2 9 bmse000700 2 10 bmse000700 2 11 bmse000700 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 176.749 bmse000700 2 2 1 62.364 bmse000700 2 3 1 34.774 bmse000700 2 4 1 33.367 bmse000700 2 5 1 30.48 bmse000700 2 6 1 30.425 bmse000700 2 7 1 30.334 bmse000700 2 8 1 30.158 bmse000700 2 9 1 29.95 bmse000700 2 10 1 26.689 bmse000700 2 11 1 25.782 bmse000700 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 1 176.749 1 1 1 C16 bmse000700 2 2 1 62.364 1 1 1 C15 bmse000700 2 3 1 34.774 1 1 1 C14 bmse000700 2 4 1 33.367 1 1 1 C1 bmse000700 2 4 1 33.367 1 1 1 C2 bmse000700 2 4 1 33.367 1 1 1 C3 bmse000700 2 4 1 33.367 1 1 1 C4 bmse000700 2 4 1 33.367 1 1 1 C5 bmse000700 2 4 1 33.367 1 1 1 C6 bmse000700 2 4 1 33.367 1 1 1 C7 bmse000700 2 4 1 33.367 1 1 1 C8 bmse000700 2 4 1 33.367 1 1 1 C9 bmse000700 2 4 1 33.367 1 1 1 C10 bmse000700 2 4 1 33.367 1 1 1 C11 bmse000700 2 4 1 33.367 1 1 1 C13 bmse000700 2 5 1 30.48 1 1 1 C1 bmse000700 2 5 1 30.48 1 1 1 C2 bmse000700 2 5 1 30.48 1 1 1 C3 bmse000700 2 5 1 30.48 1 1 1 C4 bmse000700 2 5 1 30.48 1 1 1 C5 bmse000700 2 5 1 30.48 1 1 1 C6 bmse000700 2 5 1 30.48 1 1 1 C7 bmse000700 2 5 1 30.48 1 1 1 C8 bmse000700 2 5 1 30.48 1 1 1 C9 bmse000700 2 5 1 30.48 1 1 1 C10 bmse000700 2 5 1 30.48 1 1 1 C11 bmse000700 2 5 1 30.48 1 1 1 C13 bmse000700 2 6 1 30.425 1 1 1 C1 bmse000700 2 6 1 30.425 1 1 1 C2 bmse000700 2 6 1 30.425 1 1 1 C3 bmse000700 2 6 1 30.425 1 1 1 C4 bmse000700 2 6 1 30.425 1 1 1 C5 bmse000700 2 6 1 30.425 1 1 1 C6 bmse000700 2 6 1 30.425 1 1 1 C7 bmse000700 2 6 1 30.425 1 1 1 C8 bmse000700 2 6 1 30.425 1 1 1 C9 bmse000700 2 6 1 30.425 1 1 1 C10 bmse000700 2 6 1 30.425 1 1 1 C11 bmse000700 2 6 1 30.425 1 1 1 C13 bmse000700 2 7 1 30.334 1 1 1 C1 bmse000700 2 7 1 30.334 1 1 1 C2 bmse000700 2 7 1 30.334 1 1 1 C3 bmse000700 2 7 1 30.334 1 1 1 C4 bmse000700 2 7 1 30.334 1 1 1 C5 bmse000700 2 7 1 30.334 1 1 1 C6 bmse000700 2 7 1 30.334 1 1 1 C7 bmse000700 2 7 1 30.334 1 1 1 C8 bmse000700 2 7 1 30.334 1 1 1 C9 bmse000700 2 7 1 30.334 1 1 1 C10 bmse000700 2 7 1 30.334 1 1 1 C11 bmse000700 2 7 1 30.334 1 1 1 C13 bmse000700 2 8 1 30.158 1 1 1 C1 bmse000700 2 8 1 30.158 1 1 1 C2 bmse000700 2 8 1 30.158 1 1 1 C3 bmse000700 2 8 1 30.158 1 1 1 C4 bmse000700 2 8 1 30.158 1 1 1 C5 bmse000700 2 8 1 30.158 1 1 1 C6 bmse000700 2 8 1 30.158 1 1 1 C7 bmse000700 2 8 1 30.158 1 1 1 C8 bmse000700 2 8 1 30.158 1 1 1 C9 bmse000700 2 8 1 30.158 1 1 1 C10 bmse000700 2 8 1 30.158 1 1 1 C11 bmse000700 2 8 1 30.158 1 1 1 C13 bmse000700 2 9 1 29.95 1 1 1 C1 bmse000700 2 9 1 29.95 1 1 1 C2 bmse000700 2 9 1 29.95 1 1 1 C3 bmse000700 2 9 1 29.95 1 1 1 C4 bmse000700 2 9 1 29.95 1 1 1 C5 bmse000700 2 9 1 29.95 1 1 1 C6 bmse000700 2 9 1 29.95 1 1 1 C7 bmse000700 2 9 1 29.95 1 1 1 C8 bmse000700 2 9 1 29.95 1 1 1 C9 bmse000700 2 9 1 29.95 1 1 1 C10 bmse000700 2 9 1 29.95 1 1 1 C11 bmse000700 2 9 1 29.95 1 1 1 C13 bmse000700 2 10 1 26.689 1 1 1 C1 bmse000700 2 10 1 26.689 1 1 1 C2 bmse000700 2 10 1 26.689 1 1 1 C3 bmse000700 2 10 1 26.689 1 1 1 C4 bmse000700 2 10 1 26.689 1 1 1 C5 bmse000700 2 10 1 26.689 1 1 1 C6 bmse000700 2 10 1 26.689 1 1 1 C7 bmse000700 2 10 1 26.689 1 1 1 C8 bmse000700 2 10 1 26.689 1 1 1 C9 bmse000700 2 10 1 26.689 1 1 1 C10 bmse000700 2 10 1 26.689 1 1 1 C11 bmse000700 2 10 1 26.689 1 1 1 C13 bmse000700 2 11 1 25.782 1 1 1 C12 bmse000700 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000700 2 2 bmse000700 2 3 bmse000700 2 4 bmse000700 2 5 bmse000700 2 6 bmse000700 2 7 bmse000700 2 8 bmse000700 2 9 bmse000700 2 10 bmse000700 2 11 bmse000700 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 6.704 Height bmse000700 2 2 14.417 Height bmse000700 2 3 14.987 Height bmse000700 2 4 14.900 Height bmse000700 2 5 57.012 Height bmse000700 2 6 17.636 Height bmse000700 2 7 20.617 Height bmse000700 2 8 13.747 Height bmse000700 2 9 14.695 Height bmse000700 2 10 13.627 Height bmse000700 2 11 16.155 Height bmse000700 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 1 176.767 bmse000700 2 2 1 62.379 bmse000700 2 3 1 34.788 bmse000700 2 4 1 33.380 bmse000700 2 5 1 30.490 bmse000700 2 6 1 30.434 bmse000700 2 7 1 30.342 bmse000700 2 8 1 30.170 bmse000700 2 9 1 29.958 bmse000700 2 10 1 26.700 bmse000700 2 11 1 25.795 bmse000700 2 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000700 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000700 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000700 3 2 $software_2 bmse000700 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000700 3 2 bmse000700 3 3 bmse000700 3 4 bmse000700 3 5 bmse000700 3 6 bmse000700 3 7 bmse000700 3 8 bmse000700 3 9 bmse000700 3 10 bmse000700 3 11 bmse000700 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 62.363 negative bmse000700 3 2 1 34.774 negative bmse000700 3 3 1 33.366 negative bmse000700 3 4 1 30.481 negative bmse000700 3 5 1 30.425 negative bmse000700 3 6 1 30.341 negative bmse000700 3 7 1 30.332 negative bmse000700 3 8 1 30.157 negative bmse000700 3 9 1 29.948 negative bmse000700 3 10 1 26.688 negative bmse000700 3 11 1 25.783 negative bmse000700 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 62.363 1 1 1 C15 bmse000700 3 2 1 34.774 1 1 1 C14 bmse000700 3 3 1 33.366 1 1 1 C1 bmse000700 3 3 1 33.366 1 1 1 C2 bmse000700 3 3 1 33.366 1 1 1 C3 bmse000700 3 3 1 33.366 1 1 1 C4 bmse000700 3 3 1 33.366 1 1 1 C5 bmse000700 3 3 1 33.366 1 1 1 C6 bmse000700 3 3 1 33.366 1 1 1 C7 bmse000700 3 3 1 33.366 1 1 1 C8 bmse000700 3 3 1 33.366 1 1 1 C9 bmse000700 3 3 1 33.366 1 1 1 C10 bmse000700 3 3 1 33.366 1 1 1 C11 bmse000700 3 3 1 33.366 1 1 1 C13 bmse000700 3 4 1 30.481 1 1 1 C1 bmse000700 3 4 1 30.481 1 1 1 C2 bmse000700 3 4 1 30.481 1 1 1 C3 bmse000700 3 4 1 30.481 1 1 1 C4 bmse000700 3 4 1 30.481 1 1 1 C5 bmse000700 3 4 1 30.481 1 1 1 C6 bmse000700 3 4 1 30.481 1 1 1 C7 bmse000700 3 4 1 30.481 1 1 1 C8 bmse000700 3 4 1 30.481 1 1 1 C9 bmse000700 3 4 1 30.481 1 1 1 C10 bmse000700 3 4 1 30.481 1 1 1 C11 bmse000700 3 4 1 30.481 1 1 1 C13 bmse000700 3 5 1 30.425 1 1 1 C1 bmse000700 3 5 1 30.425 1 1 1 C2 bmse000700 3 5 1 30.425 1 1 1 C3 bmse000700 3 5 1 30.425 1 1 1 C4 bmse000700 3 5 1 30.425 1 1 1 C5 bmse000700 3 5 1 30.425 1 1 1 C6 bmse000700 3 5 1 30.425 1 1 1 C7 bmse000700 3 5 1 30.425 1 1 1 C8 bmse000700 3 5 1 30.425 1 1 1 C9 bmse000700 3 5 1 30.425 1 1 1 C10 bmse000700 3 5 1 30.425 1 1 1 C11 bmse000700 3 5 1 30.425 1 1 1 C13 bmse000700 3 6 1 30.341 1 1 1 C1 bmse000700 3 6 1 30.341 1 1 1 C2 bmse000700 3 6 1 30.341 1 1 1 C3 bmse000700 3 6 1 30.341 1 1 1 C4 bmse000700 3 6 1 30.341 1 1 1 C5 bmse000700 3 6 1 30.341 1 1 1 C6 bmse000700 3 6 1 30.341 1 1 1 C7 bmse000700 3 6 1 30.341 1 1 1 C8 bmse000700 3 6 1 30.341 1 1 1 C9 bmse000700 3 6 1 30.341 1 1 1 C10 bmse000700 3 6 1 30.341 1 1 1 C11 bmse000700 3 6 1 30.341 1 1 1 C13 bmse000700 3 7 1 30.332 1 1 1 C1 bmse000700 3 7 1 30.332 1 1 1 C2 bmse000700 3 7 1 30.332 1 1 1 C3 bmse000700 3 7 1 30.332 1 1 1 C4 bmse000700 3 7 1 30.332 1 1 1 C5 bmse000700 3 7 1 30.332 1 1 1 C6 bmse000700 3 7 1 30.332 1 1 1 C7 bmse000700 3 7 1 30.332 1 1 1 C8 bmse000700 3 7 1 30.332 1 1 1 C9 bmse000700 3 7 1 30.332 1 1 1 C10 bmse000700 3 7 1 30.332 1 1 1 C11 bmse000700 3 7 1 30.332 1 1 1 C13 bmse000700 3 8 1 30.157 1 1 1 C1 bmse000700 3 8 1 30.157 1 1 1 C2 bmse000700 3 8 1 30.157 1 1 1 C3 bmse000700 3 8 1 30.157 1 1 1 C4 bmse000700 3 8 1 30.157 1 1 1 C5 bmse000700 3 8 1 30.157 1 1 1 C6 bmse000700 3 8 1 30.157 1 1 1 C7 bmse000700 3 8 1 30.157 1 1 1 C8 bmse000700 3 8 1 30.157 1 1 1 C9 bmse000700 3 8 1 30.157 1 1 1 C10 bmse000700 3 8 1 30.157 1 1 1 C11 bmse000700 3 8 1 30.157 1 1 1 C13 bmse000700 3 9 1 29.948 1 1 1 C1 bmse000700 3 9 1 29.948 1 1 1 C2 bmse000700 3 9 1 29.948 1 1 1 C3 bmse000700 3 9 1 29.948 1 1 1 C4 bmse000700 3 9 1 29.948 1 1 1 C5 bmse000700 3 9 1 29.948 1 1 1 C6 bmse000700 3 9 1 29.948 1 1 1 C7 bmse000700 3 9 1 29.948 1 1 1 C8 bmse000700 3 9 1 29.948 1 1 1 C9 bmse000700 3 9 1 29.948 1 1 1 C10 bmse000700 3 9 1 29.948 1 1 1 C11 bmse000700 3 9 1 29.948 1 1 1 C13 bmse000700 3 10 1 26.688 1 1 1 C1 bmse000700 3 10 1 26.688 1 1 1 C2 bmse000700 3 10 1 26.688 1 1 1 C3 bmse000700 3 10 1 26.688 1 1 1 C4 bmse000700 3 10 1 26.688 1 1 1 C5 bmse000700 3 10 1 26.688 1 1 1 C6 bmse000700 3 10 1 26.688 1 1 1 C7 bmse000700 3 10 1 26.688 1 1 1 C8 bmse000700 3 10 1 26.688 1 1 1 C9 bmse000700 3 10 1 26.688 1 1 1 C10 bmse000700 3 10 1 26.688 1 1 1 C11 bmse000700 3 10 1 26.688 1 1 1 C13 bmse000700 3 11 1 25.783 1 1 1 C12 bmse000700 3 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 bmse000700 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000700 4 2 C 13 'Full C' 29664.5950108848 bmse000700 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000700 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000700 4 2 bmse000700 4 3 bmse000700 4 4 bmse000700 4 5 bmse000700 4 6 bmse000700 4 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 3.514 bmse000700 4 1 2 62.224 bmse000700 4 2 1 2.234 bmse000700 4 2 2 34.744 bmse000700 4 3 1 1.516 bmse000700 4 3 2 33.339 bmse000700 4 4 1 1.295 bmse000700 4 4 2 30.310 bmse000700 4 5 1 1.323 bmse000700 4 5 2 26.623 bmse000700 4 6 1 1.587 bmse000700 4 6 2 25.811 bmse000700 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.514 1 1 1 H48 ? bmse000700 4 1 1 3.514 1 1 1 H49 ? bmse000700 4 1 2 62.224 1 1 1 C15 ? bmse000700 4 2 1 2.234 1 1 1 H46 ? bmse000700 4 2 1 2.234 1 1 1 H47 ? bmse000700 4 2 2 34.744 1 1 1 C14 ? bmse000700 4 3 1 1.516 1 1 1 H20 ? bmse000700 4 3 1 1.516 1 1 1 H21 ? bmse000700 4 3 1 1.516 1 1 1 H22 ? bmse000700 4 3 1 1.516 1 1 1 H23 ? bmse000700 4 3 1 1.516 1 1 1 H24 ? bmse000700 4 3 1 1.516 1 1 1 H25 ? bmse000700 4 3 1 1.516 1 1 1 H26 ? bmse000700 4 3 1 1.516 1 1 1 H27 ? bmse000700 4 3 1 1.516 1 1 1 H28 ? bmse000700 4 3 1 1.516 1 1 1 H29 ? bmse000700 4 3 1 1.516 1 1 1 H30 ? bmse000700 4 3 1 1.516 1 1 1 H31 ? bmse000700 4 3 1 1.516 1 1 1 H32 ? bmse000700 4 3 1 1.516 1 1 1 H33 ? bmse000700 4 3 1 1.516 1 1 1 H34 ? bmse000700 4 3 1 1.516 1 1 1 H35 ? bmse000700 4 3 1 1.516 1 1 1 H36 ? bmse000700 4 3 1 1.516 1 1 1 H37 ? bmse000700 4 3 1 1.516 1 1 1 H38 ? bmse000700 4 3 1 1.516 1 1 1 H39 ? bmse000700 4 3 1 1.516 1 1 1 H40 ? bmse000700 4 3 1 1.516 1 1 1 H41 ? bmse000700 4 3 1 1.516 1 1 1 H44 ? bmse000700 4 3 1 1.516 1 1 1 H45 ? bmse000700 4 3 2 33.339 1 1 1 C1 ? bmse000700 4 3 2 33.339 1 1 1 C2 ? bmse000700 4 3 2 33.339 1 1 1 C3 ? bmse000700 4 3 2 33.339 1 1 1 C4 ? bmse000700 4 3 2 33.339 1 1 1 C5 ? bmse000700 4 3 2 33.339 1 1 1 C6 ? bmse000700 4 3 2 33.339 1 1 1 C7 ? bmse000700 4 3 2 33.339 1 1 1 C8 ? bmse000700 4 3 2 33.339 1 1 1 C9 ? bmse000700 4 3 2 33.339 1 1 1 C10 ? bmse000700 4 3 2 33.339 1 1 1 C11 ? bmse000700 4 3 2 33.339 1 1 1 C13 ? bmse000700 4 4 1 1.295 1 1 1 H20 ? bmse000700 4 4 1 1.295 1 1 1 H21 ? bmse000700 4 4 1 1.295 1 1 1 H22 ? bmse000700 4 4 1 1.295 1 1 1 H23 ? bmse000700 4 4 1 1.295 1 1 1 H24 ? bmse000700 4 4 1 1.295 1 1 1 H25 ? bmse000700 4 4 1 1.295 1 1 1 H26 ? bmse000700 4 4 1 1.295 1 1 1 H27 ? bmse000700 4 4 1 1.295 1 1 1 H28 ? bmse000700 4 4 1 1.295 1 1 1 H29 ? bmse000700 4 4 1 1.295 1 1 1 H30 ? bmse000700 4 4 1 1.295 1 1 1 H31 ? bmse000700 4 4 1 1.295 1 1 1 H32 ? bmse000700 4 4 1 1.295 1 1 1 H33 ? bmse000700 4 4 1 1.295 1 1 1 H34 ? bmse000700 4 4 1 1.295 1 1 1 H35 ? bmse000700 4 4 1 1.295 1 1 1 H36 ? bmse000700 4 4 1 1.295 1 1 1 H37 ? bmse000700 4 4 1 1.295 1 1 1 H38 ? bmse000700 4 4 1 1.295 1 1 1 H39 ? bmse000700 4 4 1 1.295 1 1 1 H40 ? bmse000700 4 4 1 1.295 1 1 1 H41 ? bmse000700 4 4 1 1.295 1 1 1 H44 ? bmse000700 4 4 1 1.295 1 1 1 H45 ? bmse000700 4 4 2 30.310 1 1 1 C1 ? bmse000700 4 4 2 30.310 1 1 1 C2 ? bmse000700 4 4 2 30.310 1 1 1 C3 ? bmse000700 4 4 2 30.310 1 1 1 C4 ? bmse000700 4 4 2 30.310 1 1 1 C5 ? bmse000700 4 4 2 30.310 1 1 1 C6 ? bmse000700 4 4 2 30.310 1 1 1 C7 ? bmse000700 4 4 2 30.310 1 1 1 C8 ? bmse000700 4 4 2 30.310 1 1 1 C9 ? bmse000700 4 4 2 30.310 1 1 1 C10 ? bmse000700 4 4 2 30.310 1 1 1 C11 ? bmse000700 4 4 2 30.310 1 1 1 C13 ? bmse000700 4 5 1 1.323 1 1 1 H20 ? bmse000700 4 5 1 1.323 1 1 1 H21 ? bmse000700 4 5 1 1.323 1 1 1 H22 ? bmse000700 4 5 1 1.323 1 1 1 H23 ? bmse000700 4 5 1 1.323 1 1 1 H24 ? bmse000700 4 5 1 1.323 1 1 1 H25 ? bmse000700 4 5 1 1.323 1 1 1 H26 ? bmse000700 4 5 1 1.323 1 1 1 H27 ? bmse000700 4 5 1 1.323 1 1 1 H28 ? bmse000700 4 5 1 1.323 1 1 1 H29 ? bmse000700 4 5 1 1.323 1 1 1 H30 ? bmse000700 4 5 1 1.323 1 1 1 H31 ? bmse000700 4 5 1 1.323 1 1 1 H32 ? bmse000700 4 5 1 1.323 1 1 1 H33 ? bmse000700 4 5 1 1.323 1 1 1 H34 ? bmse000700 4 5 1 1.323 1 1 1 H35 ? bmse000700 4 5 1 1.323 1 1 1 H36 ? bmse000700 4 5 1 1.323 1 1 1 H37 ? bmse000700 4 5 1 1.323 1 1 1 H38 ? bmse000700 4 5 1 1.323 1 1 1 H39 ? bmse000700 4 5 1 1.323 1 1 1 H40 ? bmse000700 4 5 1 1.323 1 1 1 H41 ? bmse000700 4 5 1 1.323 1 1 1 H44 ? bmse000700 4 5 1 1.323 1 1 1 H45 ? bmse000700 4 5 2 26.623 1 1 1 C1 ? bmse000700 4 5 2 26.623 1 1 1 C2 ? bmse000700 4 5 2 26.623 1 1 1 C3 ? bmse000700 4 5 2 26.623 1 1 1 C4 ? bmse000700 4 5 2 26.623 1 1 1 C5 ? bmse000700 4 5 2 26.623 1 1 1 C6 ? bmse000700 4 5 2 26.623 1 1 1 C7 ? bmse000700 4 5 2 26.623 1 1 1 C8 ? bmse000700 4 5 2 26.623 1 1 1 C9 ? bmse000700 4 5 2 26.623 1 1 1 C10 ? bmse000700 4 5 2 26.623 1 1 1 C11 ? bmse000700 4 5 2 26.623 1 1 1 C13 ? bmse000700 4 6 1 1.587 1 1 1 H42 'Long range coupling with peak(s) to c 17' bmse000700 4 6 1 1.587 1 1 1 H43 'Long range coupling with peak(s) to c 17' bmse000700 4 6 2 25.811 1 1 1 C12 'Long range coupling with peak(s) to c 17' bmse000700 4 stop_ save_