data_bmse000852 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000852 _Entry.Title petroselinic_acid _Entry.Version_type update _Entry.Submission_date 2011-11-02 _Entry.Accession_date 2011-11-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000852 _Entry.BMRB_internal_directory_name petroselinic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000852 2 Mark Anderson E. bmse000852 3 John Markley L. bmse000852 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000852 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000852 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000852 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 128 bmse000852 '1H chemical shifts' 0 bmse000852 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-02 2011-11-02 original BMRB 'Original spectra from MMC' bmse000852 2 2011-12-14 2011-11-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000852 3 2011-12-16 2011-11-02 update BMRB 'Standardized solvent' bmse000852 4 2012-02-03 2011-11-02 update BMRB 'removed existing spectral peaks' bmse000852 5 2012-02-03 2011-11-02 update BMRB 'Updating or adding transitions and assignments - again' bmse000852 6 2012-03-19 2011-11-02 update BMRB 'removed existing assignments, existing spectral peaks' bmse000852 7 2012-03-19 2011-11-02 update BMRB 'Updating or adding transitions and assignments - again' bmse000852 8 2012-07-24 2011-11-02 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000852 9 2012-09-13 2011-11-02 update BMRB 'Added PubChem SID 126596892 to database loop' bmse000852 10 2012-10-17 2011-11-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000852 11 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000852 12 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000852 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000852 _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. bmse000852 1 2 T. Barrett T. ? bmse000852 1 3 D. Benson D. A. bmse000852 1 4 S. Bryant S. H. bmse000852 1 5 K. Canese K. ? bmse000852 1 6 V. Chetvenin V. ? bmse000852 1 7 D. Church D. M. bmse000852 1 8 M. DiCuccio M. ? bmse000852 1 9 R. Edgar R. ? bmse000852 1 10 S. Federhen S. ? bmse000852 1 11 L. Geer L. Y. bmse000852 1 12 W. Helmberg W. ? bmse000852 1 13 Y. Kapustin Y. ? bmse000852 1 14 D. Kenton D. L. bmse000852 1 15 O. Khovayko O. ? bmse000852 1 16 D. Lipman D. J. bmse000852 1 17 T. Madden T. L. bmse000852 1 18 D. Maglott D. R. bmse000852 1 19 J. Ostell J. ? bmse000852 1 20 K. Pruitt K. D. bmse000852 1 21 G. Schuler G. D. bmse000852 1 22 L. Schriml L. M. bmse000852 1 23 E. Sequeira E. ? bmse000852 1 24 S. Sherry S. T. bmse000852 1 25 K. Sirotkin K. ? bmse000852 1 26 A. Souvorov A. ? bmse000852 1 27 G. Starchenko G. ? bmse000852 1 28 T. Suzek T. O. bmse000852 1 29 R. Tatusov R. ? bmse000852 1 30 T. Tatusova T. A. bmse000852 1 31 L. Bagner L. ? bmse000852 1 32 E. Yaschenko E. ? bmse000852 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000852 _Assembly.ID 1 _Assembly.Name 'Petroselinic 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 'Petroselinic acid' 1 $Petroselinic-acid yes native no no bmse000852 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Petroselinic-acid _Entity.Sf_category entity _Entity.Sf_framecode Petroselinic-acid _Entity.Entry_ID bmse000852 _Entity.ID 1 _Entity.Name 'Petroselinic 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 bmse000852 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 bmse000852 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Petroselinic-acid 'not applicable' bmse000852 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 bmse000852 _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 $Petroselinic-acid 'chemical synthesis' bmse000852 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 bmse000852 _Chem_comp.ID 1 _Chem_comp.Name 'Petroselinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000852 _Chem_comp.InChI_code InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H34 O2' _Chem_comp.Formula_weight 282.46136 _Chem_comp.Formula_mono_iso_wt_nat 282.2558803356 _Chem_comp.Formula_mono_iso_wt_13C 300.316267416 _Chem_comp.Formula_mono_iso_wt_15N 282.2558803356 _Chem_comp.Formula_mono_iso_wt_13C_15N 300.316267416 _Chem_comp.Image_file_name bmse000852.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000852.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 'Petroselinic acid' synonym bmse000852 1 'cis-petroselinic acid' synonym bmse000852 1 Petroseleninsaeure synonym bmse000852 1 '(6Z)-Octadecenoic acid' synonym bmse000852 1 'cis-omega-12-octadecenoic acid' synonym bmse000852 1 Octadec-6c-ensaere synonym bmse000852 1 'cis-Delta(6)-octadecenoic acid' synonym bmse000852 1 'cis-6-Octadecenoic acid' synonym bmse000852 1 '(Z)-6-octadecenoic acid' synonym bmse000852 1 '(6Z)-petroselinic acid' synonym bmse000852 1 '(6Z)-6-Octadecenoic acid' synonym bmse000852 1 Petroselinsaeure synonym bmse000852 1 '(6Z)-octadec-6-enoic acid' synonym bmse000852 1 'cis-octadec-6-enoic acid' synonym bmse000852 1 '6-Octadecenoic acid, (Z)-' synonym bmse000852 1 ; Petroselinic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; delta-5-octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12 ; synonym bmse000852 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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- ; INCHI na na bmse000852 1 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- INCHI ALATIS 3.003 bmse000852 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 '(Z)-octadec-6-enoic acid' PUBCHEM_IUPAC_NAME bmse000852 1 'petroselinic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000852 1 '(Z)-octadec-6-enoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000852 1 '(Z)-6-octadecenoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000852 1 '(Z)-octadec-6-enoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000852 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCC=CCCCCC(=O)O bmse000852 1 isomeric CCCCCCCCCCC/C=C\CCCCC(=O)O bmse000852 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 O19 O 2.5369 -4.1900 1 bmse000852 1 O20 O 3.4030 -2.6900 2 bmse000852 1 C7 C 10.3312 0.3100 3 bmse000852 1 C6 C 11.1972 0.8100 4 bmse000852 1 C8 C 10.3312 -0.6900 5 bmse000852 1 C5 C 11.1972 1.8100 6 bmse000852 1 C9 C 9.4651 -1.1900 7 bmse000852 1 C4 C 12.0632 2.3100 8 bmse000852 1 C10 C 9.4651 -2.1900 9 bmse000852 1 C3 C 12.0632 3.3100 10 bmse000852 1 C11 C 8.5991 -2.6900 11 bmse000852 1 C2 C 12.9292 3.8100 12 bmse000852 1 C12 C 8.5991 -3.6900 13 bmse000852 1 C14 C 6.8671 -3.6900 14 bmse000852 1 C15 C 6.0010 -4.1900 15 bmse000852 1 C1 C 12.9292 4.8100 16 bmse000852 1 C13 C 7.7331 -4.1900 17 bmse000852 1 C16 C 5.1350 -3.6900 18 bmse000852 1 C17 C 4.2690 -4.1900 19 bmse000852 1 C18 C 3.4030 -3.6900 20 bmse000852 1 H34 H 10.1191 0.8926 21 bmse000852 1 H35 H 9.7206 0.2023 22 bmse000852 1 H32 H 11.4092 0.2274 23 bmse000852 1 H33 H 11.8078 0.9177 24 bmse000852 1 H36 H 10.5432 -1.2726 25 bmse000852 1 H37 H 10.9417 -0.5823 26 bmse000852 1 H30 H 10.9851 2.3926 27 bmse000852 1 H31 H 10.5866 1.7023 28 bmse000852 1 H38 H 9.2531 -0.6074 29 bmse000852 1 H39 H 8.8546 -1.2977 30 bmse000852 1 H28 H 12.2753 1.7274 31 bmse000852 1 H29 H 12.6738 2.4177 32 bmse000852 1 H40 H 9.6772 -2.7726 33 bmse000852 1 H41 H 10.0757 -2.0823 34 bmse000852 1 H26 H 11.8512 3.8926 35 bmse000852 1 H27 H 11.4526 3.2023 36 bmse000852 1 H42 H 8.3871 -2.1074 37 bmse000852 1 H43 H 7.9885 -2.7977 38 bmse000852 1 H24 H 13.1413 3.2274 39 bmse000852 1 H25 H 13.5398 3.9177 40 bmse000852 1 H44 H 9.1360 -4.0000 41 bmse000852 1 H46 H 7.2656 -3.2151 42 bmse000852 1 H47 H 6.4685 -3.2151 43 bmse000852 1 H48 H 5.6025 -4.6650 44 bmse000852 1 H49 H 6.3996 -4.6650 45 bmse000852 1 H23 H 13.5492 4.8100 46 bmse000852 1 H21 H 12.9292 5.4300 47 bmse000852 1 H22 H 12.3092 4.8100 48 bmse000852 1 H45 H 7.7331 -4.8100 49 bmse000852 1 H50 H 5.5335 -3.2151 50 bmse000852 1 H51 H 4.7365 -3.2151 51 bmse000852 1 H52 H 3.8705 -4.6650 52 bmse000852 1 H53 H 4.6675 -4.6650 53 bmse000852 1 H54 H 2.0000 -3.8800 54 bmse000852 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O19 O1 BMRB bmse000852 1 O20 O2 BMRB bmse000852 1 C7 C3 BMRB bmse000852 1 C6 C4 BMRB bmse000852 1 C8 C5 BMRB bmse000852 1 C5 C6 BMRB bmse000852 1 C9 C7 BMRB bmse000852 1 C4 C8 BMRB bmse000852 1 C10 C9 BMRB bmse000852 1 C3 C10 BMRB bmse000852 1 C11 C11 BMRB bmse000852 1 C2 C12 BMRB bmse000852 1 C12 C13 BMRB bmse000852 1 C14 C14 BMRB bmse000852 1 C15 C15 BMRB bmse000852 1 C1 C16 BMRB bmse000852 1 C13 C17 BMRB bmse000852 1 C16 C18 BMRB bmse000852 1 C17 C19 BMRB bmse000852 1 C18 C20 BMRB bmse000852 1 H34 H21 BMRB bmse000852 1 H35 H22 BMRB bmse000852 1 H32 H23 BMRB bmse000852 1 H33 H24 BMRB bmse000852 1 H36 H25 BMRB bmse000852 1 H37 H26 BMRB bmse000852 1 H30 H27 BMRB bmse000852 1 H31 H28 BMRB bmse000852 1 H38 H29 BMRB bmse000852 1 H39 H30 BMRB bmse000852 1 H28 H31 BMRB bmse000852 1 H29 H32 BMRB bmse000852 1 H40 H33 BMRB bmse000852 1 H41 H34 BMRB bmse000852 1 H26 H35 BMRB bmse000852 1 H27 H36 BMRB bmse000852 1 H42 H37 BMRB bmse000852 1 H43 H38 BMRB bmse000852 1 H24 H39 BMRB bmse000852 1 H25 H40 BMRB bmse000852 1 H44 H41 BMRB bmse000852 1 H46 H42 BMRB bmse000852 1 H47 H43 BMRB bmse000852 1 H48 H44 BMRB bmse000852 1 H49 H45 BMRB bmse000852 1 H23 H46 BMRB bmse000852 1 H21 H47 BMRB bmse000852 1 H22 H48 BMRB bmse000852 1 H45 H49 BMRB bmse000852 1 H50 H50 BMRB bmse000852 1 H51 H51 BMRB bmse000852 1 H52 H52 BMRB bmse000852 1 H53 H53 BMRB bmse000852 1 H54 H54 BMRB bmse000852 1 O19 O19 ALATIS bmse000852 1 O20 O20 ALATIS bmse000852 1 C7 C7 ALATIS bmse000852 1 C6 C6 ALATIS bmse000852 1 C8 C8 ALATIS bmse000852 1 C5 C5 ALATIS bmse000852 1 C9 C9 ALATIS bmse000852 1 C4 C4 ALATIS bmse000852 1 C10 C10 ALATIS bmse000852 1 C3 C3 ALATIS bmse000852 1 C11 C11 ALATIS bmse000852 1 C2 C2 ALATIS bmse000852 1 C12 C12 ALATIS bmse000852 1 C14 C14 ALATIS bmse000852 1 C15 C15 ALATIS bmse000852 1 C1 C1 ALATIS bmse000852 1 C13 C13 ALATIS bmse000852 1 C16 C16 ALATIS bmse000852 1 C17 C17 ALATIS bmse000852 1 C18 C18 ALATIS bmse000852 1 H34 H34 ALATIS bmse000852 1 H35 H35 ALATIS bmse000852 1 H32 H32 ALATIS bmse000852 1 H33 H33 ALATIS bmse000852 1 H36 H36 ALATIS bmse000852 1 H37 H37 ALATIS bmse000852 1 H30 H30 ALATIS bmse000852 1 H31 H31 ALATIS bmse000852 1 H38 H38 ALATIS bmse000852 1 H39 H39 ALATIS bmse000852 1 H28 H28 ALATIS bmse000852 1 H29 H29 ALATIS bmse000852 1 H40 H40 ALATIS bmse000852 1 H41 H41 ALATIS bmse000852 1 H26 H26 ALATIS bmse000852 1 H27 H27 ALATIS bmse000852 1 H42 H42 ALATIS bmse000852 1 H43 H43 ALATIS bmse000852 1 H24 H24 ALATIS bmse000852 1 H25 H25 ALATIS bmse000852 1 H44 H44 ALATIS bmse000852 1 H46 H46 ALATIS bmse000852 1 H47 H47 ALATIS bmse000852 1 H48 H48 ALATIS bmse000852 1 H49 H49 ALATIS bmse000852 1 H23 H23 ALATIS bmse000852 1 H21 H21 ALATIS bmse000852 1 H22 H22 ALATIS bmse000852 1 H45 H45 ALATIS bmse000852 1 H50 H50 ALATIS bmse000852 1 H51 H51 ALATIS bmse000852 1 H52 H52 ALATIS bmse000852 1 H53 H53 ALATIS bmse000852 1 H54 H54 ALATIS bmse000852 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 O19 C18 bmse000852 1 2 covalent SING O19 H54 bmse000852 1 3 covalent DOUB O20 C18 bmse000852 1 4 covalent SING C7 C6 bmse000852 1 5 covalent SING C7 C8 bmse000852 1 6 covalent SING C7 H34 bmse000852 1 7 covalent SING C7 H35 bmse000852 1 8 covalent SING C6 C5 bmse000852 1 9 covalent SING C6 H32 bmse000852 1 10 covalent SING C6 H33 bmse000852 1 11 covalent SING C8 C9 bmse000852 1 12 covalent SING C8 H36 bmse000852 1 13 covalent SING C8 H37 bmse000852 1 14 covalent SING C5 C4 bmse000852 1 15 covalent SING C5 H30 bmse000852 1 16 covalent SING C5 H31 bmse000852 1 17 covalent SING C9 C10 bmse000852 1 18 covalent SING C9 H38 bmse000852 1 19 covalent SING C9 H39 bmse000852 1 20 covalent SING C4 C3 bmse000852 1 21 covalent SING C4 H28 bmse000852 1 22 covalent SING C4 H29 bmse000852 1 23 covalent SING C10 C11 bmse000852 1 24 covalent SING C10 H40 bmse000852 1 25 covalent SING C10 H41 bmse000852 1 26 covalent SING C3 C2 bmse000852 1 27 covalent SING C3 H26 bmse000852 1 28 covalent SING C3 H27 bmse000852 1 29 covalent SING C11 C12 bmse000852 1 30 covalent SING C11 H42 bmse000852 1 31 covalent SING C11 H43 bmse000852 1 32 covalent SING C2 C1 bmse000852 1 33 covalent SING C2 H24 bmse000852 1 34 covalent SING C2 H25 bmse000852 1 35 covalent DOUB C12 C13 bmse000852 1 36 covalent SING C12 H44 bmse000852 1 37 covalent SING C14 C15 bmse000852 1 38 covalent SING C14 C13 bmse000852 1 39 covalent SING C14 H46 bmse000852 1 40 covalent SING C14 H47 bmse000852 1 41 covalent SING C15 C16 bmse000852 1 42 covalent SING C15 H48 bmse000852 1 43 covalent SING C15 H49 bmse000852 1 44 covalent SING C1 H23 bmse000852 1 45 covalent SING C1 H21 bmse000852 1 46 covalent SING C1 H22 bmse000852 1 47 covalent SING C13 H45 bmse000852 1 48 covalent SING C16 C17 bmse000852 1 49 covalent SING C16 H50 bmse000852 1 50 covalent SING C16 H51 bmse000852 1 51 covalent SING C17 C18 bmse000852 1 52 covalent SING C17 H52 bmse000852 1 53 covalent SING C17 H53 bmse000852 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 126596892 sid 'Petroselinic acid' 'matching entry' bmse000852 1 yes PubChem 5281125 cid 'Petroselinic acid' 'matching entry' bmse000852 1 yes CAS 593-39-5 ? 'Petroselinic acid' 'matching entry' bmse000852 1 yes PubChem '24898972 ' sid 'Petroselinic acid' 'matching entry' bmse000852 1 yes MMCD cq_05053 ? 'Petroselinic acid' 'matching entry' bmse000852 1 yes 'MDL number' MFCD00046561 ? 'Petroselinic acid' 'matching entry' bmse000852 1 no PubChem 7849934 sid 'Petroselinic acid' 'matching entry' bmse000852 1 no PubChem 10528722 sid 'Petroselinic acid' 'matching entry' bmse000852 1 no PubChem 8144382 sid 'Petroselinic acid' 'matching entry' bmse000852 1 no PubChem 10559 sid 'Petroselinic acid' 'matching entry' bmse000852 1 no PubChem '24898972 ' sid 'Petroselinic acid' 'matching entry' bmse000852 1 no PubChem 24898972 sid 'Petroselinic acid' 'matching entry' bmse000852 1 no 'CAS Registry' 593-39-5 'registry number' 'Petroselinic acid' 'matching entry' bmse000852 1 no Sigma-Aldrich P8750_SIGMA ? 'Petroselinic acid' 'matching entry' bmse000852 1 no ChEBI CHEBI:28194 ? 'Petroselinic acid' 'matching entry' bmse000852 1 no LipidMAPS LMFA01030066 ? 'Petroselinic acid' 'matching entry' bmse000852 1 no KEGG C08363 'compound ID' 'Petroselinic acid' 'matching entry' bmse000852 1 no 'NIST Chemistry WebBook' 3457095772 ? 'Petroselinic acid' 'matching entry' bmse000852 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 bmse000852 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000852 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Petroselinic acid' 'natural abundance' 1 $Petroselinic-acid Solute 100 mM sigma 'Petroselinic acid sodium salt' bmse000852 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000852 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000852 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 bmse000852 _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 bmse000852 1 temperature 298 K bmse000852 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000852 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000852 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000852 1 Processing bmse000852 1 'Data analysis' bmse000852 1 'Peak picking' bmse000852 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000852 _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 bmse000852 _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 bmse000852 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000852 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' bmse000852 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000852 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000852 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000852 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000852 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000852 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000852 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000852 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000852 1 3 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000852 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000852 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000852 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000852 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000852 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000852 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000852 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000852 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000852 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000852 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000852 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000852 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000852 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000852 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 bmse000852 _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 bmse000852 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000852 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 bmse000852 _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 bmse000852 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000852 1 3 '1D 13C' 1 $sample_1 bmse000852 1 4 '1D DEPT90' 1 $sample_1 bmse000852 1 5 '1D DEPT135' 1 $sample_1 bmse000852 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000852 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000852 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000852 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000852 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 C7 C 13 33.201 4 C3 bmse000852 1 2 1 1 1 C7 C 13 31.142 4 C3 bmse000852 1 3 1 1 1 C7 C 13 31.009 4 C3 bmse000852 1 4 1 1 1 C7 C 13 30.916 4 C3 bmse000852 1 5 1 1 1 C7 C 13 30.886 4 C3 bmse000852 1 6 1 1 1 C7 C 13 30.790 4 C3 bmse000852 1 7 1 1 1 C7 C 13 30.608 4 C3 bmse000852 1 8 1 1 1 C7 C 13 30.498 4 C3 bmse000852 1 9 1 1 1 C7 C 13 28.272 4 C3 bmse000852 1 10 1 1 1 C7 C 13 23.865 4 C3 bmse000852 1 11 1 1 1 C6 C 13 33.201 4 C4 bmse000852 1 12 1 1 1 C6 C 13 31.142 4 C4 bmse000852 1 13 1 1 1 C6 C 13 31.009 4 C4 bmse000852 1 14 1 1 1 C6 C 13 30.916 4 C4 bmse000852 1 15 1 1 1 C6 C 13 30.886 4 C4 bmse000852 1 16 1 1 1 C6 C 13 30.790 4 C4 bmse000852 1 17 1 1 1 C6 C 13 30.608 4 C4 bmse000852 1 18 1 1 1 C6 C 13 30.498 4 C4 bmse000852 1 19 1 1 1 C6 C 13 28.272 4 C4 bmse000852 1 20 1 1 1 C6 C 13 23.865 4 C4 bmse000852 1 21 1 1 1 C8 C 13 33.201 4 C5 bmse000852 1 22 1 1 1 C8 C 13 31.142 4 C5 bmse000852 1 23 1 1 1 C8 C 13 31.009 4 C5 bmse000852 1 24 1 1 1 C8 C 13 30.916 4 C5 bmse000852 1 25 1 1 1 C8 C 13 30.886 4 C5 bmse000852 1 26 1 1 1 C8 C 13 30.790 4 C5 bmse000852 1 27 1 1 1 C8 C 13 30.608 4 C5 bmse000852 1 28 1 1 1 C8 C 13 30.498 4 C5 bmse000852 1 29 1 1 1 C8 C 13 28.272 4 C5 bmse000852 1 30 1 1 1 C8 C 13 23.865 4 C5 bmse000852 1 31 1 1 1 C5 C 13 33.201 4 C6 bmse000852 1 32 1 1 1 C5 C 13 31.142 4 C6 bmse000852 1 33 1 1 1 C5 C 13 31.009 4 C6 bmse000852 1 34 1 1 1 C5 C 13 30.916 4 C6 bmse000852 1 35 1 1 1 C5 C 13 30.886 4 C6 bmse000852 1 36 1 1 1 C5 C 13 30.790 4 C6 bmse000852 1 37 1 1 1 C5 C 13 30.608 4 C6 bmse000852 1 38 1 1 1 C5 C 13 30.498 4 C6 bmse000852 1 39 1 1 1 C5 C 13 28.272 4 C6 bmse000852 1 40 1 1 1 C5 C 13 23.865 4 C6 bmse000852 1 41 1 1 1 C9 C 13 33.201 4 C7 bmse000852 1 42 1 1 1 C9 C 13 31.142 4 C7 bmse000852 1 43 1 1 1 C9 C 13 31.009 4 C7 bmse000852 1 44 1 1 1 C9 C 13 30.916 4 C7 bmse000852 1 45 1 1 1 C9 C 13 30.886 4 C7 bmse000852 1 46 1 1 1 C9 C 13 30.790 4 C7 bmse000852 1 47 1 1 1 C9 C 13 30.608 4 C7 bmse000852 1 48 1 1 1 C9 C 13 30.498 4 C7 bmse000852 1 49 1 1 1 C9 C 13 28.272 4 C7 bmse000852 1 50 1 1 1 C9 C 13 23.865 4 C7 bmse000852 1 51 1 1 1 C4 C 13 33.201 4 C8 bmse000852 1 52 1 1 1 C4 C 13 31.142 4 C8 bmse000852 1 53 1 1 1 C4 C 13 31.009 4 C8 bmse000852 1 54 1 1 1 C4 C 13 30.916 4 C8 bmse000852 1 55 1 1 1 C4 C 13 30.886 4 C8 bmse000852 1 56 1 1 1 C4 C 13 30.790 4 C8 bmse000852 1 57 1 1 1 C4 C 13 30.608 4 C8 bmse000852 1 58 1 1 1 C4 C 13 30.498 4 C8 bmse000852 1 59 1 1 1 C4 C 13 28.272 4 C8 bmse000852 1 60 1 1 1 C4 C 13 23.865 4 C8 bmse000852 1 61 1 1 1 C10 C 13 33.201 4 C9 bmse000852 1 62 1 1 1 C10 C 13 31.142 4 C9 bmse000852 1 63 1 1 1 C10 C 13 31.009 4 C9 bmse000852 1 64 1 1 1 C10 C 13 30.916 4 C9 bmse000852 1 65 1 1 1 C10 C 13 30.886 4 C9 bmse000852 1 66 1 1 1 C10 C 13 30.790 4 C9 bmse000852 1 67 1 1 1 C10 C 13 30.608 4 C9 bmse000852 1 68 1 1 1 C10 C 13 30.498 4 C9 bmse000852 1 69 1 1 1 C10 C 13 28.272 4 C9 bmse000852 1 70 1 1 1 C10 C 13 23.865 4 C9 bmse000852 1 71 1 1 1 C3 C 13 33.201 4 C10 bmse000852 1 72 1 1 1 C3 C 13 31.142 4 C10 bmse000852 1 73 1 1 1 C3 C 13 31.009 4 C10 bmse000852 1 74 1 1 1 C3 C 13 30.916 4 C10 bmse000852 1 75 1 1 1 C3 C 13 30.886 4 C10 bmse000852 1 76 1 1 1 C3 C 13 30.790 4 C10 bmse000852 1 77 1 1 1 C3 C 13 30.608 4 C10 bmse000852 1 78 1 1 1 C3 C 13 30.498 4 C10 bmse000852 1 79 1 1 1 C3 C 13 28.272 4 C10 bmse000852 1 80 1 1 1 C3 C 13 23.865 4 C10 bmse000852 1 81 1 1 1 C11 C 13 33.201 4 C11 bmse000852 1 82 1 1 1 C11 C 13 31.142 4 C11 bmse000852 1 83 1 1 1 C11 C 13 31.009 4 C11 bmse000852 1 84 1 1 1 C11 C 13 30.916 4 C11 bmse000852 1 85 1 1 1 C11 C 13 30.886 4 C11 bmse000852 1 86 1 1 1 C11 C 13 30.790 4 C11 bmse000852 1 87 1 1 1 C11 C 13 30.608 4 C11 bmse000852 1 88 1 1 1 C11 C 13 30.498 4 C11 bmse000852 1 89 1 1 1 C11 C 13 28.272 4 C11 bmse000852 1 90 1 1 1 C11 C 13 23.865 4 C11 bmse000852 1 91 1 1 1 C2 C 13 33.201 4 C12 bmse000852 1 92 1 1 1 C2 C 13 31.142 4 C12 bmse000852 1 93 1 1 1 C2 C 13 31.009 4 C12 bmse000852 1 94 1 1 1 C2 C 13 30.916 4 C12 bmse000852 1 95 1 1 1 C2 C 13 30.886 4 C12 bmse000852 1 96 1 1 1 C2 C 13 30.790 4 C12 bmse000852 1 97 1 1 1 C2 C 13 30.608 4 C12 bmse000852 1 98 1 1 1 C2 C 13 30.498 4 C12 bmse000852 1 99 1 1 1 C2 C 13 28.272 4 C12 bmse000852 1 100 1 1 1 C2 C 13 23.865 4 C12 bmse000852 1 101 1 1 1 C12 C 13 130.934 4 C13 bmse000852 1 102 1 1 1 C12 C 13 130.878 4 C13 bmse000852 1 103 1 1 1 C14 C 13 33.201 4 C14 bmse000852 1 104 1 1 1 C14 C 13 31.142 4 C14 bmse000852 1 105 1 1 1 C14 C 13 31.009 4 C14 bmse000852 1 106 1 1 1 C14 C 13 30.916 4 C14 bmse000852 1 107 1 1 1 C14 C 13 30.886 4 C14 bmse000852 1 108 1 1 1 C14 C 13 30.790 4 C14 bmse000852 1 109 1 1 1 C14 C 13 30.608 4 C14 bmse000852 1 110 1 1 1 C14 C 13 30.498 4 C14 bmse000852 1 111 1 1 1 C14 C 13 28.272 4 C14 bmse000852 1 112 1 1 1 C14 C 13 23.865 4 C14 bmse000852 1 113 1 1 1 C15 C 13 33.201 4 C15 bmse000852 1 114 1 1 1 C15 C 13 31.142 4 C15 bmse000852 1 115 1 1 1 C15 C 13 31.009 4 C15 bmse000852 1 116 1 1 1 C15 C 13 30.916 4 C15 bmse000852 1 117 1 1 1 C15 C 13 30.886 4 C15 bmse000852 1 118 1 1 1 C15 C 13 30.790 4 C15 bmse000852 1 119 1 1 1 C15 C 13 30.608 4 C15 bmse000852 1 120 1 1 1 C15 C 13 30.498 4 C15 bmse000852 1 121 1 1 1 C15 C 13 28.272 4 C15 bmse000852 1 122 1 1 1 C15 C 13 23.865 4 C15 bmse000852 1 123 1 1 1 C1 C 13 14.572 1 C16 bmse000852 1 124 1 1 1 C13 C 13 130.934 4 C17 bmse000852 1 125 1 1 1 C13 C 13 130.878 4 C17 bmse000852 1 126 1 1 1 C16 C 13 27.640 1 C18 bmse000852 1 127 1 1 1 C17 C 13 39.311 1 C19 bmse000852 1 128 1 1 1 C18 C 13 183.094 1 C20 bmse000852 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 1 bmse000852 1 1 11 bmse000852 1 1 21 bmse000852 1 1 31 bmse000852 1 1 41 bmse000852 1 1 51 bmse000852 1 1 61 bmse000852 1 1 71 bmse000852 1 1 81 bmse000852 1 1 91 bmse000852 1 1 103 bmse000852 1 1 113 bmse000852 1 2 2 bmse000852 1 2 12 bmse000852 1 2 22 bmse000852 1 2 32 bmse000852 1 2 42 bmse000852 1 2 52 bmse000852 1 2 62 bmse000852 1 2 72 bmse000852 1 2 82 bmse000852 1 2 92 bmse000852 1 2 104 bmse000852 1 2 114 bmse000852 1 3 3 bmse000852 1 3 13 bmse000852 1 3 23 bmse000852 1 3 33 bmse000852 1 3 43 bmse000852 1 3 53 bmse000852 1 3 63 bmse000852 1 3 73 bmse000852 1 3 83 bmse000852 1 3 93 bmse000852 1 3 105 bmse000852 1 3 115 bmse000852 1 4 4 bmse000852 1 4 14 bmse000852 1 4 24 bmse000852 1 4 34 bmse000852 1 4 44 bmse000852 1 4 54 bmse000852 1 4 64 bmse000852 1 4 74 bmse000852 1 4 84 bmse000852 1 4 94 bmse000852 1 4 106 bmse000852 1 4 116 bmse000852 1 5 5 bmse000852 1 5 15 bmse000852 1 5 25 bmse000852 1 5 35 bmse000852 1 5 45 bmse000852 1 5 55 bmse000852 1 5 65 bmse000852 1 5 75 bmse000852 1 5 85 bmse000852 1 5 95 bmse000852 1 5 107 bmse000852 1 5 117 bmse000852 1 6 6 bmse000852 1 6 16 bmse000852 1 6 26 bmse000852 1 6 36 bmse000852 1 6 46 bmse000852 1 6 56 bmse000852 1 6 66 bmse000852 1 6 76 bmse000852 1 6 86 bmse000852 1 6 96 bmse000852 1 6 108 bmse000852 1 6 118 bmse000852 1 7 7 bmse000852 1 7 17 bmse000852 1 7 27 bmse000852 1 7 37 bmse000852 1 7 47 bmse000852 1 7 57 bmse000852 1 7 67 bmse000852 1 7 77 bmse000852 1 7 87 bmse000852 1 7 97 bmse000852 1 7 109 bmse000852 1 7 119 bmse000852 1 8 8 bmse000852 1 8 18 bmse000852 1 8 28 bmse000852 1 8 38 bmse000852 1 8 48 bmse000852 1 8 58 bmse000852 1 8 68 bmse000852 1 8 78 bmse000852 1 8 88 bmse000852 1 8 98 bmse000852 1 8 110 bmse000852 1 8 120 bmse000852 1 9 9 bmse000852 1 9 19 bmse000852 1 9 29 bmse000852 1 9 39 bmse000852 1 9 49 bmse000852 1 9 59 bmse000852 1 9 69 bmse000852 1 9 79 bmse000852 1 9 89 bmse000852 1 9 99 bmse000852 1 9 111 bmse000852 1 9 121 bmse000852 1 10 10 bmse000852 1 10 20 bmse000852 1 10 30 bmse000852 1 10 40 bmse000852 1 10 50 bmse000852 1 10 60 bmse000852 1 10 70 bmse000852 1 10 80 bmse000852 1 10 90 bmse000852 1 10 100 bmse000852 1 10 112 bmse000852 1 10 122 bmse000852 1 11 101 bmse000852 1 11 124 bmse000852 1 12 102 bmse000852 1 12 125 bmse000852 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 bmse000852 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000852 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 bmse000852 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000852 1 2 bmse000852 1 3 bmse000852 1 4 bmse000852 1 5 bmse000852 1 6 bmse000852 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 0.5 integration bmse000852 1 2 2 0.5 integration bmse000852 1 3 4 0.5 integration bmse000852 1 4 2 0.5 integration bmse000852 1 5 20 0.5 integration bmse000852 1 6 3 0.5 integration bmse000852 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 5.347 m bmse000852 1 2 1 2.157 t bmse000852 1 3 1 2.046 qn bmse000852 1 4 1 1.614 qn bmse000852 1 5 1 1.345 m bmse000852 1 6 1 0.902 t bmse000852 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.347 1 1 1 1 H44 bmse000852 1 1 1 5.347 1 1 1 1 H45 bmse000852 1 2 1 2.157 1 1 1 1 H52 bmse000852 1 2 1 2.157 1 1 1 1 H53 bmse000852 1 3 1 2.046 1 1 1 1 H34 bmse000852 1 3 1 2.046 1 1 1 1 H35 bmse000852 1 3 1 2.046 1 1 1 1 H32 bmse000852 1 3 1 2.046 1 1 1 1 H33 bmse000852 1 3 1 2.046 1 1 1 1 H36 bmse000852 1 3 1 2.046 1 1 1 1 H37 bmse000852 1 3 1 2.046 1 1 1 1 H30 bmse000852 1 3 1 2.046 1 1 1 1 H31 bmse000852 1 3 1 2.046 1 1 1 1 H38 bmse000852 1 3 1 2.046 1 1 1 1 H39 bmse000852 1 3 1 2.046 1 1 1 1 H28 bmse000852 1 3 1 2.046 1 1 1 1 H29 bmse000852 1 3 1 2.046 1 1 1 1 H40 bmse000852 1 3 1 2.046 1 1 1 1 H41 bmse000852 1 3 1 2.046 1 1 1 1 H26 bmse000852 1 3 1 2.046 1 1 1 1 H27 bmse000852 1 3 1 2.046 1 1 1 1 H42 bmse000852 1 3 1 2.046 1 1 1 1 H43 bmse000852 1 3 1 2.046 1 1 1 1 H24 bmse000852 1 3 1 2.046 1 1 1 1 H25 bmse000852 1 3 1 2.046 1 1 1 1 H46 bmse000852 1 3 1 2.046 1 1 1 1 H47 bmse000852 1 3 1 2.046 1 1 1 1 H48 bmse000852 1 3 1 2.046 1 1 1 1 H49 bmse000852 1 4 1 1.614 1 1 1 1 H50 bmse000852 1 4 1 1.614 1 1 1 1 H51 bmse000852 1 5 1 1.345 1 1 1 1 H34 bmse000852 1 5 1 1.345 1 1 1 1 H35 bmse000852 1 5 1 1.345 1 1 1 1 H32 bmse000852 1 5 1 1.345 1 1 1 1 H33 bmse000852 1 5 1 1.345 1 1 1 1 H36 bmse000852 1 5 1 1.345 1 1 1 1 H37 bmse000852 1 5 1 1.345 1 1 1 1 H30 bmse000852 1 5 1 1.345 1 1 1 1 H31 bmse000852 1 5 1 1.345 1 1 1 1 H38 bmse000852 1 5 1 1.345 1 1 1 1 H39 bmse000852 1 5 1 1.345 1 1 1 1 H28 bmse000852 1 5 1 1.345 1 1 1 1 H29 bmse000852 1 5 1 1.345 1 1 1 1 H40 bmse000852 1 5 1 1.345 1 1 1 1 H41 bmse000852 1 5 1 1.345 1 1 1 1 H26 bmse000852 1 5 1 1.345 1 1 1 1 H27 bmse000852 1 5 1 1.345 1 1 1 1 H42 bmse000852 1 5 1 1.345 1 1 1 1 H43 bmse000852 1 5 1 1.345 1 1 1 1 H24 bmse000852 1 5 1 1.345 1 1 1 1 H25 bmse000852 1 5 1 1.345 1 1 1 1 H46 bmse000852 1 5 1 1.345 1 1 1 1 H47 bmse000852 1 5 1 1.345 1 1 1 1 H48 bmse000852 1 5 1 1.345 1 1 1 1 H49 bmse000852 1 6 1 0.902 1 1 1 1 H23 bmse000852 1 6 1 0.902 1 1 1 1 H21 bmse000852 1 6 1 0.902 1 1 1 1 H22 bmse000852 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000852 1 2 bmse000852 1 3 bmse000852 1 4 bmse000852 1 5 bmse000852 1 6 bmse000852 1 7 bmse000852 1 8 bmse000852 1 9 bmse000852 1 10 bmse000852 1 11 bmse000852 1 12 bmse000852 1 13 bmse000852 1 14 bmse000852 1 15 bmse000852 1 16 bmse000852 1 17 bmse000852 1 18 bmse000852 1 19 bmse000852 1 20 bmse000852 1 21 bmse000852 1 22 bmse000852 1 23 bmse000852 1 24 bmse000852 1 25 bmse000852 1 26 bmse000852 1 27 bmse000852 1 28 bmse000852 1 29 bmse000852 1 30 bmse000852 1 31 bmse000852 1 32 bmse000852 1 33 bmse000852 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.10 Height bmse000852 1 2 0.15 Height bmse000852 1 3 0.36 Height bmse000852 1 4 1.23 Height bmse000852 1 5 1.25 Height bmse000852 1 6 0.36 Height bmse000852 1 7 0.16 Height bmse000852 1 8 0.11 Height bmse000852 1 9 1.24 Height bmse000852 1 10 1.96 Height bmse000852 1 11 1.39 Height bmse000852 1 12 0.45 Height bmse000852 1 13 1.02 Height bmse000852 1 14 1.39 Height bmse000852 1 15 1.09 Height bmse000852 1 16 0.45 Height bmse000852 1 17 0.28 Height bmse000852 1 18 0.63 Height bmse000852 1 19 1.03 Height bmse000852 1 20 0.69 Height bmse000852 1 21 0.34 Height bmse000852 1 22 0.33 Height bmse000852 1 23 0.76 Height bmse000852 1 24 1.04 Height bmse000852 1 25 0.79 Height bmse000852 1 26 0.67 Height bmse000852 1 27 0.87 Height bmse000852 1 28 1.17 Height bmse000852 1 29 1.66 Height bmse000852 1 30 15.00 Height bmse000852 1 31 1.11 Height bmse000852 1 32 2.97 Height bmse000852 1 33 1.33 Height bmse000852 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.3858 bmse000852 1 2 1 5.3735 bmse000852 1 3 1 5.3637 bmse000852 1 4 1 5.3524 bmse000852 1 5 1 5.3419 bmse000852 1 6 1 5.3306 bmse000852 1 7 1 5.3209 bmse000852 1 8 1 5.3085 bmse000852 1 9 1 2.1723 bmse000852 1 10 1 2.1572 bmse000852 1 11 1 2.1418 bmse000852 1 12 1 2.0761 bmse000852 1 13 1 2.0615 bmse000852 1 14 1 2.0461 bmse000852 1 15 1 2.0308 bmse000852 1 16 1 2.0167 bmse000852 1 17 1 1.6441 bmse000852 1 18 1 1.6289 bmse000852 1 19 1 1.6135 bmse000852 1 20 1 1.5979 bmse000852 1 21 1 1.5827 bmse000852 1 22 1 1.4083 bmse000852 1 23 1 1.3927 bmse000852 1 24 1 1.3779 bmse000852 1 25 1 1.3622 bmse000852 1 26 1 1.3470 bmse000852 1 27 1 1.3391 bmse000852 1 28 1 1.3245 bmse000852 1 29 1 1.3090 bmse000852 1 30 1 1.2901 bmse000852 1 31 1 0.9151 bmse000852 1 32 1 0.9015 bmse000852 1 33 1 0.8873 bmse000852 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 bmse000852 _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 bmse000852 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 bmse000852 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000852 2 2 bmse000852 2 3 bmse000852 2 4 bmse000852 2 5 bmse000852 2 6 bmse000852 2 7 bmse000852 2 8 bmse000852 2 9 bmse000852 2 10 bmse000852 2 11 bmse000852 2 12 bmse000852 2 13 bmse000852 2 14 bmse000852 2 15 bmse000852 2 16 bmse000852 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 1 183.094 bmse000852 2 2 1 130.934 bmse000852 2 3 1 130.878 bmse000852 2 4 1 39.311 bmse000852 2 5 1 33.201 bmse000852 2 6 1 31.142 bmse000852 2 7 1 31.009 bmse000852 2 8 1 30.916 bmse000852 2 9 1 30.886 bmse000852 2 10 1 30.790 bmse000852 2 11 1 30.608 bmse000852 2 12 1 30.498 bmse000852 2 13 1 28.272 bmse000852 2 14 1 27.640 bmse000852 2 15 1 23.865 bmse000852 2 16 1 14.572 bmse000852 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 183.094 1 1 1 1 C18 bmse000852 2 2 1 130.934 1 1 1 1 C12 bmse000852 2 2 1 130.934 1 1 1 1 C13 bmse000852 2 3 1 130.878 1 1 1 1 C12 bmse000852 2 3 1 130.878 1 1 1 1 C13 bmse000852 2 4 1 39.311 1 1 1 1 C17 bmse000852 2 5 1 33.201 1 1 1 1 C3 bmse000852 2 5 1 33.201 1 1 1 1 C11 bmse000852 2 5 1 33.201 1 1 1 1 C2 bmse000852 2 5 1 33.201 1 1 1 1 C14 bmse000852 2 5 1 33.201 1 1 1 1 C15 bmse000852 2 5 1 33.201 1 1 1 1 C7 bmse000852 2 5 1 33.201 1 1 1 1 C6 bmse000852 2 5 1 33.201 1 1 1 1 C8 bmse000852 2 5 1 33.201 1 1 1 1 C5 bmse000852 2 5 1 33.201 1 1 1 1 C9 bmse000852 2 5 1 33.201 1 1 1 1 C4 bmse000852 2 5 1 33.201 1 1 1 1 C10 bmse000852 2 6 1 31.142 1 1 1 1 C3 bmse000852 2 6 1 31.142 1 1 1 1 C11 bmse000852 2 6 1 31.142 1 1 1 1 C2 bmse000852 2 6 1 31.142 1 1 1 1 C14 bmse000852 2 6 1 31.142 1 1 1 1 C15 bmse000852 2 6 1 31.142 1 1 1 1 C7 bmse000852 2 6 1 31.142 1 1 1 1 C6 bmse000852 2 6 1 31.142 1 1 1 1 C8 bmse000852 2 6 1 31.142 1 1 1 1 C5 bmse000852 2 6 1 31.142 1 1 1 1 C9 bmse000852 2 6 1 31.142 1 1 1 1 C4 bmse000852 2 6 1 31.142 1 1 1 1 C10 bmse000852 2 7 1 31.009 1 1 1 1 C3 bmse000852 2 7 1 31.009 1 1 1 1 C11 bmse000852 2 7 1 31.009 1 1 1 1 C2 bmse000852 2 7 1 31.009 1 1 1 1 C14 bmse000852 2 7 1 31.009 1 1 1 1 C15 bmse000852 2 7 1 31.009 1 1 1 1 C7 bmse000852 2 7 1 31.009 1 1 1 1 C6 bmse000852 2 7 1 31.009 1 1 1 1 C8 bmse000852 2 7 1 31.009 1 1 1 1 C5 bmse000852 2 7 1 31.009 1 1 1 1 C9 bmse000852 2 7 1 31.009 1 1 1 1 C4 bmse000852 2 7 1 31.009 1 1 1 1 C10 bmse000852 2 8 1 30.916 1 1 1 1 C3 bmse000852 2 8 1 30.916 1 1 1 1 C11 bmse000852 2 8 1 30.916 1 1 1 1 C2 bmse000852 2 8 1 30.916 1 1 1 1 C14 bmse000852 2 8 1 30.916 1 1 1 1 C15 bmse000852 2 8 1 30.916 1 1 1 1 C7 bmse000852 2 8 1 30.916 1 1 1 1 C6 bmse000852 2 8 1 30.916 1 1 1 1 C8 bmse000852 2 8 1 30.916 1 1 1 1 C5 bmse000852 2 8 1 30.916 1 1 1 1 C9 bmse000852 2 8 1 30.916 1 1 1 1 C4 bmse000852 2 8 1 30.916 1 1 1 1 C10 bmse000852 2 9 1 30.886 1 1 1 1 C3 bmse000852 2 9 1 30.886 1 1 1 1 C11 bmse000852 2 9 1 30.886 1 1 1 1 C2 bmse000852 2 9 1 30.886 1 1 1 1 C14 bmse000852 2 9 1 30.886 1 1 1 1 C15 bmse000852 2 9 1 30.886 1 1 1 1 C7 bmse000852 2 9 1 30.886 1 1 1 1 C6 bmse000852 2 9 1 30.886 1 1 1 1 C8 bmse000852 2 9 1 30.886 1 1 1 1 C5 bmse000852 2 9 1 30.886 1 1 1 1 C9 bmse000852 2 9 1 30.886 1 1 1 1 C4 bmse000852 2 9 1 30.886 1 1 1 1 C10 bmse000852 2 10 1 30.790 1 1 1 1 C3 bmse000852 2 10 1 30.790 1 1 1 1 C11 bmse000852 2 10 1 30.790 1 1 1 1 C2 bmse000852 2 10 1 30.790 1 1 1 1 C14 bmse000852 2 10 1 30.790 1 1 1 1 C15 bmse000852 2 10 1 30.790 1 1 1 1 C7 bmse000852 2 10 1 30.790 1 1 1 1 C6 bmse000852 2 10 1 30.790 1 1 1 1 C8 bmse000852 2 10 1 30.790 1 1 1 1 C5 bmse000852 2 10 1 30.790 1 1 1 1 C9 bmse000852 2 10 1 30.790 1 1 1 1 C4 bmse000852 2 10 1 30.790 1 1 1 1 C10 bmse000852 2 11 1 30.608 1 1 1 1 C3 bmse000852 2 11 1 30.608 1 1 1 1 C11 bmse000852 2 11 1 30.608 1 1 1 1 C2 bmse000852 2 11 1 30.608 1 1 1 1 C14 bmse000852 2 11 1 30.608 1 1 1 1 C15 bmse000852 2 11 1 30.608 1 1 1 1 C7 bmse000852 2 11 1 30.608 1 1 1 1 C6 bmse000852 2 11 1 30.608 1 1 1 1 C8 bmse000852 2 11 1 30.608 1 1 1 1 C5 bmse000852 2 11 1 30.608 1 1 1 1 C9 bmse000852 2 11 1 30.608 1 1 1 1 C4 bmse000852 2 11 1 30.608 1 1 1 1 C10 bmse000852 2 12 1 30.498 1 1 1 1 C3 bmse000852 2 12 1 30.498 1 1 1 1 C11 bmse000852 2 12 1 30.498 1 1 1 1 C2 bmse000852 2 12 1 30.498 1 1 1 1 C14 bmse000852 2 12 1 30.498 1 1 1 1 C15 bmse000852 2 12 1 30.498 1 1 1 1 C7 bmse000852 2 12 1 30.498 1 1 1 1 C6 bmse000852 2 12 1 30.498 1 1 1 1 C8 bmse000852 2 12 1 30.498 1 1 1 1 C5 bmse000852 2 12 1 30.498 1 1 1 1 C9 bmse000852 2 12 1 30.498 1 1 1 1 C4 bmse000852 2 12 1 30.498 1 1 1 1 C10 bmse000852 2 13 1 28.272 1 1 1 1 C3 bmse000852 2 13 1 28.272 1 1 1 1 C11 bmse000852 2 13 1 28.272 1 1 1 1 C2 bmse000852 2 13 1 28.272 1 1 1 1 C14 bmse000852 2 13 1 28.272 1 1 1 1 C15 bmse000852 2 13 1 28.272 1 1 1 1 C7 bmse000852 2 13 1 28.272 1 1 1 1 C6 bmse000852 2 13 1 28.272 1 1 1 1 C8 bmse000852 2 13 1 28.272 1 1 1 1 C5 bmse000852 2 13 1 28.272 1 1 1 1 C9 bmse000852 2 13 1 28.272 1 1 1 1 C4 bmse000852 2 13 1 28.272 1 1 1 1 C10 bmse000852 2 14 1 27.640 1 1 1 1 C16 bmse000852 2 15 1 23.865 1 1 1 1 C3 bmse000852 2 15 1 23.865 1 1 1 1 C11 bmse000852 2 15 1 23.865 1 1 1 1 C2 bmse000852 2 15 1 23.865 1 1 1 1 C14 bmse000852 2 15 1 23.865 1 1 1 1 C15 bmse000852 2 15 1 23.865 1 1 1 1 C7 bmse000852 2 15 1 23.865 1 1 1 1 C6 bmse000852 2 15 1 23.865 1 1 1 1 C8 bmse000852 2 15 1 23.865 1 1 1 1 C5 bmse000852 2 15 1 23.865 1 1 1 1 C9 bmse000852 2 15 1 23.865 1 1 1 1 C4 bmse000852 2 15 1 23.865 1 1 1 1 C10 bmse000852 2 16 1 14.572 1 1 1 1 C1 bmse000852 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000852 2 2 bmse000852 2 3 bmse000852 2 4 bmse000852 2 5 bmse000852 2 6 bmse000852 2 7 bmse000852 2 8 bmse000852 2 9 bmse000852 2 10 bmse000852 2 11 bmse000852 2 12 bmse000852 2 13 bmse000852 2 14 bmse000852 2 15 bmse000852 2 16 bmse000852 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.32 Height bmse000852 2 2 0.73 Height bmse000852 2 3 0.68 Height bmse000852 2 4 0.69 Height bmse000852 2 5 0.85 Height bmse000852 2 6 0.86 Height bmse000852 2 7 0.71 Height bmse000852 2 8 0.85 Height bmse000852 2 9 1.22 Height bmse000852 2 10 0.76 Height bmse000852 2 11 0.84 Height bmse000852 2 12 0.82 Height bmse000852 2 13 1.54 Height bmse000852 2 14 0.72 Height bmse000852 2 15 0.89 Height bmse000852 2 16 0.88 Height bmse000852 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 1 183.0942 bmse000852 2 2 1 130.9339 bmse000852 2 3 1 130.8776 bmse000852 2 4 1 39.3112 bmse000852 2 5 1 33.2011 bmse000852 2 6 1 31.1421 bmse000852 2 7 1 31.0086 bmse000852 2 8 1 30.9162 bmse000852 2 9 1 30.8857 bmse000852 2 10 1 30.7901 bmse000852 2 11 1 30.6082 bmse000852 2 12 1 30.4983 bmse000852 2 13 1 28.2717 bmse000852 2 14 1 27.6399 bmse000852 2 15 1 23.8651 bmse000852 2 16 1 14.5719 bmse000852 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 bmse000852 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000852 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 bmse000852 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000852 3 2 bmse000852 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 1 130.93 bmse000852 3 2 1 130.88 bmse000852 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.93 1 1 1 1 C12 bmse000852 3 1 1 130.93 1 1 1 1 C13 bmse000852 3 2 1 130.88 1 1 1 1 C12 bmse000852 3 2 1 130.88 1 1 1 1 C13 bmse000852 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 bmse000852 _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' 20161.2903225806 bmse000852 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 bmse000852 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000852 4 2 bmse000852 4 3 bmse000852 4 4 bmse000852 4 5 bmse000852 4 6 bmse000852 4 7 bmse000852 4 8 bmse000852 4 9 bmse000852 4 10 bmse000852 4 11 bmse000852 4 12 bmse000852 4 13 bmse000852 4 14 bmse000852 4 15 bmse000852 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 1 130.933 positive bmse000852 4 2 1 130.877 positive bmse000852 4 3 1 39.310 negative bmse000852 4 4 1 33.199 negative bmse000852 4 5 1 31.140 negative bmse000852 4 6 1 31.007 negative bmse000852 4 7 1 30.914 negative bmse000852 4 8 1 30.888 negative bmse000852 4 9 1 30.790 negative bmse000852 4 10 1 30.608 negative bmse000852 4 11 1 30.496 negative bmse000852 4 12 1 28.270 negative bmse000852 4 13 1 27.639 negative bmse000852 4 14 1 23.864 negative bmse000852 4 15 1 14.571 positive bmse000852 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.933 1 1 1 1 C12 bmse000852 4 1 1 130.933 1 1 1 1 C13 bmse000852 4 2 1 130.877 1 1 1 1 C12 bmse000852 4 2 1 130.877 1 1 1 1 C13 bmse000852 4 3 1 39.310 1 1 1 1 C17 bmse000852 4 4 1 33.199 1 1 1 1 C3 bmse000852 4 4 1 33.199 1 1 1 1 C11 bmse000852 4 4 1 33.199 1 1 1 1 C2 bmse000852 4 4 1 33.199 1 1 1 1 C14 bmse000852 4 4 1 33.199 1 1 1 1 C15 bmse000852 4 4 1 33.199 1 1 1 1 C7 bmse000852 4 4 1 33.199 1 1 1 1 C6 bmse000852 4 4 1 33.199 1 1 1 1 C8 bmse000852 4 4 1 33.199 1 1 1 1 C5 bmse000852 4 4 1 33.199 1 1 1 1 C9 bmse000852 4 4 1 33.199 1 1 1 1 C4 bmse000852 4 4 1 33.199 1 1 1 1 C10 bmse000852 4 5 1 31.140 1 1 1 1 C3 bmse000852 4 5 1 31.140 1 1 1 1 C11 bmse000852 4 5 1 31.140 1 1 1 1 C2 bmse000852 4 5 1 31.140 1 1 1 1 C14 bmse000852 4 5 1 31.140 1 1 1 1 C15 bmse000852 4 5 1 31.140 1 1 1 1 C7 bmse000852 4 5 1 31.140 1 1 1 1 C6 bmse000852 4 5 1 31.140 1 1 1 1 C8 bmse000852 4 5 1 31.140 1 1 1 1 C5 bmse000852 4 5 1 31.140 1 1 1 1 C9 bmse000852 4 5 1 31.140 1 1 1 1 C4 bmse000852 4 5 1 31.140 1 1 1 1 C10 bmse000852 4 6 1 31.007 1 1 1 1 C3 bmse000852 4 6 1 31.007 1 1 1 1 C11 bmse000852 4 6 1 31.007 1 1 1 1 C2 bmse000852 4 6 1 31.007 1 1 1 1 C14 bmse000852 4 6 1 31.007 1 1 1 1 C15 bmse000852 4 6 1 31.007 1 1 1 1 C7 bmse000852 4 6 1 31.007 1 1 1 1 C6 bmse000852 4 6 1 31.007 1 1 1 1 C8 bmse000852 4 6 1 31.007 1 1 1 1 C5 bmse000852 4 6 1 31.007 1 1 1 1 C9 bmse000852 4 6 1 31.007 1 1 1 1 C4 bmse000852 4 6 1 31.007 1 1 1 1 C10 bmse000852 4 7 1 30.914 1 1 1 1 C3 bmse000852 4 7 1 30.914 1 1 1 1 C11 bmse000852 4 7 1 30.914 1 1 1 1 C2 bmse000852 4 7 1 30.914 1 1 1 1 C14 bmse000852 4 7 1 30.914 1 1 1 1 C15 bmse000852 4 7 1 30.914 1 1 1 1 C7 bmse000852 4 7 1 30.914 1 1 1 1 C6 bmse000852 4 7 1 30.914 1 1 1 1 C8 bmse000852 4 7 1 30.914 1 1 1 1 C5 bmse000852 4 7 1 30.914 1 1 1 1 C9 bmse000852 4 7 1 30.914 1 1 1 1 C4 bmse000852 4 7 1 30.914 1 1 1 1 C10 bmse000852 4 8 1 30.888 1 1 1 1 C3 bmse000852 4 8 1 30.888 1 1 1 1 C11 bmse000852 4 8 1 30.888 1 1 1 1 C2 bmse000852 4 8 1 30.888 1 1 1 1 C14 bmse000852 4 8 1 30.888 1 1 1 1 C15 bmse000852 4 8 1 30.888 1 1 1 1 C7 bmse000852 4 8 1 30.888 1 1 1 1 C6 bmse000852 4 8 1 30.888 1 1 1 1 C8 bmse000852 4 8 1 30.888 1 1 1 1 C5 bmse000852 4 8 1 30.888 1 1 1 1 C9 bmse000852 4 8 1 30.888 1 1 1 1 C4 bmse000852 4 8 1 30.888 1 1 1 1 C10 bmse000852 4 9 1 30.790 1 1 1 1 C3 bmse000852 4 9 1 30.790 1 1 1 1 C11 bmse000852 4 9 1 30.790 1 1 1 1 C2 bmse000852 4 9 1 30.790 1 1 1 1 C14 bmse000852 4 9 1 30.790 1 1 1 1 C15 bmse000852 4 9 1 30.790 1 1 1 1 C7 bmse000852 4 9 1 30.790 1 1 1 1 C6 bmse000852 4 9 1 30.790 1 1 1 1 C8 bmse000852 4 9 1 30.790 1 1 1 1 C5 bmse000852 4 9 1 30.790 1 1 1 1 C9 bmse000852 4 9 1 30.790 1 1 1 1 C4 bmse000852 4 9 1 30.790 1 1 1 1 C10 bmse000852 4 10 1 30.608 1 1 1 1 C3 bmse000852 4 10 1 30.608 1 1 1 1 C11 bmse000852 4 10 1 30.608 1 1 1 1 C2 bmse000852 4 10 1 30.608 1 1 1 1 C14 bmse000852 4 10 1 30.608 1 1 1 1 C15 bmse000852 4 10 1 30.608 1 1 1 1 C7 bmse000852 4 10 1 30.608 1 1 1 1 C6 bmse000852 4 10 1 30.608 1 1 1 1 C8 bmse000852 4 10 1 30.608 1 1 1 1 C5 bmse000852 4 10 1 30.608 1 1 1 1 C9 bmse000852 4 10 1 30.608 1 1 1 1 C4 bmse000852 4 10 1 30.608 1 1 1 1 C10 bmse000852 4 11 1 30.496 1 1 1 1 C3 bmse000852 4 11 1 30.496 1 1 1 1 C11 bmse000852 4 11 1 30.496 1 1 1 1 C2 bmse000852 4 11 1 30.496 1 1 1 1 C14 bmse000852 4 11 1 30.496 1 1 1 1 C15 bmse000852 4 11 1 30.496 1 1 1 1 C7 bmse000852 4 11 1 30.496 1 1 1 1 C6 bmse000852 4 11 1 30.496 1 1 1 1 C8 bmse000852 4 11 1 30.496 1 1 1 1 C5 bmse000852 4 11 1 30.496 1 1 1 1 C9 bmse000852 4 11 1 30.496 1 1 1 1 C4 bmse000852 4 11 1 30.496 1 1 1 1 C10 bmse000852 4 12 1 28.270 1 1 1 1 C3 bmse000852 4 12 1 28.270 1 1 1 1 C11 bmse000852 4 12 1 28.270 1 1 1 1 C2 bmse000852 4 12 1 28.270 1 1 1 1 C14 bmse000852 4 12 1 28.270 1 1 1 1 C15 bmse000852 4 12 1 28.270 1 1 1 1 C7 bmse000852 4 12 1 28.270 1 1 1 1 C6 bmse000852 4 12 1 28.270 1 1 1 1 C8 bmse000852 4 12 1 28.270 1 1 1 1 C5 bmse000852 4 12 1 28.270 1 1 1 1 C9 bmse000852 4 12 1 28.270 1 1 1 1 C4 bmse000852 4 12 1 28.270 1 1 1 1 C10 bmse000852 4 13 1 27.639 1 1 1 1 C16 bmse000852 4 14 1 23.864 1 1 1 1 C3 bmse000852 4 14 1 23.864 1 1 1 1 C11 bmse000852 4 14 1 23.864 1 1 1 1 C2 bmse000852 4 14 1 23.864 1 1 1 1 C14 bmse000852 4 14 1 23.864 1 1 1 1 C15 bmse000852 4 14 1 23.864 1 1 1 1 C7 bmse000852 4 14 1 23.864 1 1 1 1 C6 bmse000852 4 14 1 23.864 1 1 1 1 C8 bmse000852 4 14 1 23.864 1 1 1 1 C5 bmse000852 4 14 1 23.864 1 1 1 1 C9 bmse000852 4 14 1 23.864 1 1 1 1 C4 bmse000852 4 14 1 23.864 1 1 1 1 C10 bmse000852 4 15 1 14.571 1 1 1 1 C1 bmse000852 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000852 _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' 6666.66666666667 bmse000852 5 2 C 13 'Full C' 20819.9001010167 bmse000852 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 bmse000852 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000852 5 2 bmse000852 5 3 bmse000852 5 4 bmse000852 5 5 bmse000852 5 6 bmse000852 5 7 bmse000852 5 8 bmse000852 5 9 bmse000852 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.347 1JCH bmse000852 5 1 2 130.583 1JCH bmse000852 5 2 1 2.157 1JCH bmse000852 5 2 2 38.899 1JCH bmse000852 5 3 1 1.288 1JCH bmse000852 5 3 2 33.042 1JCH bmse000852 5 4 1 1.372 1JCH bmse000852 5 4 2 30.780 1JCH bmse000852 5 5 1 1.292 1JCH bmse000852 5 5 2 30.497 1JCH bmse000852 5 6 1 2.051 1JCH bmse000852 5 6 2 28.195 1JCH bmse000852 5 7 1 1.611 1JCH bmse000852 5 7 2 27.468 1JCH bmse000852 5 8 1 1.305 1JCH bmse000852 5 8 2 23.752 1JCH bmse000852 5 9 1 0.901 1JCH bmse000852 5 9 2 14.477 1JCH bmse000852 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.347 1 1 1 1 H44 bmse000852 5 1 1 5.347 1 1 1 1 H45 bmse000852 5 1 2 130.583 1 1 1 1 C12 bmse000852 5 1 2 130.583 1 1 1 1 C13 bmse000852 5 2 1 2.157 1 1 1 1 H52 bmse000852 5 2 1 2.157 1 1 1 1 H53 bmse000852 5 2 2 38.899 1 1 1 1 C17 bmse000852 5 3 1 1.288 1 1 1 1 H34 bmse000852 5 3 1 1.288 1 1 1 1 H35 bmse000852 5 3 1 1.288 1 1 1 1 H32 bmse000852 5 3 1 1.288 1 1 1 1 H33 bmse000852 5 3 1 1.288 1 1 1 1 H36 bmse000852 5 3 1 1.288 1 1 1 1 H37 bmse000852 5 3 1 1.288 1 1 1 1 H30 bmse000852 5 3 1 1.288 1 1 1 1 H31 bmse000852 5 3 1 1.288 1 1 1 1 H38 bmse000852 5 3 1 1.288 1 1 1 1 H39 bmse000852 5 3 1 1.288 1 1 1 1 H28 bmse000852 5 3 1 1.288 1 1 1 1 H29 bmse000852 5 3 1 1.288 1 1 1 1 H40 bmse000852 5 3 1 1.288 1 1 1 1 H41 bmse000852 5 3 1 1.288 1 1 1 1 H26 bmse000852 5 3 1 1.288 1 1 1 1 H27 bmse000852 5 3 1 1.288 1 1 1 1 H42 bmse000852 5 3 1 1.288 1 1 1 1 H43 bmse000852 5 3 1 1.288 1 1 1 1 H24 bmse000852 5 3 1 1.288 1 1 1 1 H25 bmse000852 5 3 1 1.288 1 1 1 1 H46 bmse000852 5 3 1 1.288 1 1 1 1 H47 bmse000852 5 3 1 1.288 1 1 1 1 H48 bmse000852 5 3 1 1.288 1 1 1 1 H49 bmse000852 5 3 2 33.042 1 1 1 1 C3 bmse000852 5 3 2 33.042 1 1 1 1 C11 bmse000852 5 3 2 33.042 1 1 1 1 C2 bmse000852 5 3 2 33.042 1 1 1 1 C14 bmse000852 5 3 2 33.042 1 1 1 1 C15 bmse000852 5 3 2 33.042 1 1 1 1 C7 bmse000852 5 3 2 33.042 1 1 1 1 C6 bmse000852 5 3 2 33.042 1 1 1 1 C8 bmse000852 5 3 2 33.042 1 1 1 1 C5 bmse000852 5 3 2 33.042 1 1 1 1 C9 bmse000852 5 3 2 33.042 1 1 1 1 C4 bmse000852 5 3 2 33.042 1 1 1 1 C10 bmse000852 5 4 1 1.372 1 1 1 1 H34 bmse000852 5 4 1 1.372 1 1 1 1 H35 bmse000852 5 4 1 1.372 1 1 1 1 H32 bmse000852 5 4 1 1.372 1 1 1 1 H33 bmse000852 5 4 1 1.372 1 1 1 1 H36 bmse000852 5 4 1 1.372 1 1 1 1 H37 bmse000852 5 4 1 1.372 1 1 1 1 H30 bmse000852 5 4 1 1.372 1 1 1 1 H31 bmse000852 5 4 1 1.372 1 1 1 1 H38 bmse000852 5 4 1 1.372 1 1 1 1 H39 bmse000852 5 4 1 1.372 1 1 1 1 H28 bmse000852 5 4 1 1.372 1 1 1 1 H29 bmse000852 5 4 1 1.372 1 1 1 1 H40 bmse000852 5 4 1 1.372 1 1 1 1 H41 bmse000852 5 4 1 1.372 1 1 1 1 H26 bmse000852 5 4 1 1.372 1 1 1 1 H27 bmse000852 5 4 1 1.372 1 1 1 1 H42 bmse000852 5 4 1 1.372 1 1 1 1 H43 bmse000852 5 4 1 1.372 1 1 1 1 H24 bmse000852 5 4 1 1.372 1 1 1 1 H25 bmse000852 5 4 1 1.372 1 1 1 1 H46 bmse000852 5 4 1 1.372 1 1 1 1 H47 bmse000852 5 4 1 1.372 1 1 1 1 H48 bmse000852 5 4 1 1.372 1 1 1 1 H49 bmse000852 5 4 2 30.780 1 1 1 1 C3 bmse000852 5 4 2 30.780 1 1 1 1 C11 bmse000852 5 4 2 30.780 1 1 1 1 C2 bmse000852 5 4 2 30.780 1 1 1 1 C14 bmse000852 5 4 2 30.780 1 1 1 1 C15 bmse000852 5 4 2 30.780 1 1 1 1 C7 bmse000852 5 4 2 30.780 1 1 1 1 C6 bmse000852 5 4 2 30.780 1 1 1 1 C8 bmse000852 5 4 2 30.780 1 1 1 1 C5 bmse000852 5 4 2 30.780 1 1 1 1 C9 bmse000852 5 4 2 30.780 1 1 1 1 C4 bmse000852 5 4 2 30.780 1 1 1 1 C10 bmse000852 5 5 1 1.292 1 1 1 1 H34 bmse000852 5 5 1 1.292 1 1 1 1 H35 bmse000852 5 5 1 1.292 1 1 1 1 H32 bmse000852 5 5 1 1.292 1 1 1 1 H33 bmse000852 5 5 1 1.292 1 1 1 1 H36 bmse000852 5 5 1 1.292 1 1 1 1 H37 bmse000852 5 5 1 1.292 1 1 1 1 H30 bmse000852 5 5 1 1.292 1 1 1 1 H31 bmse000852 5 5 1 1.292 1 1 1 1 H38 bmse000852 5 5 1 1.292 1 1 1 1 H39 bmse000852 5 5 1 1.292 1 1 1 1 H28 bmse000852 5 5 1 1.292 1 1 1 1 H29 bmse000852 5 5 1 1.292 1 1 1 1 H40 bmse000852 5 5 1 1.292 1 1 1 1 H41 bmse000852 5 5 1 1.292 1 1 1 1 H26 bmse000852 5 5 1 1.292 1 1 1 1 H27 bmse000852 5 5 1 1.292 1 1 1 1 H42 bmse000852 5 5 1 1.292 1 1 1 1 H43 bmse000852 5 5 1 1.292 1 1 1 1 H24 bmse000852 5 5 1 1.292 1 1 1 1 H25 bmse000852 5 5 1 1.292 1 1 1 1 H46 bmse000852 5 5 1 1.292 1 1 1 1 H47 bmse000852 5 5 1 1.292 1 1 1 1 H48 bmse000852 5 5 1 1.292 1 1 1 1 H49 bmse000852 5 5 2 30.497 1 1 1 1 C3 bmse000852 5 5 2 30.497 1 1 1 1 C11 bmse000852 5 5 2 30.497 1 1 1 1 C2 bmse000852 5 5 2 30.497 1 1 1 1 C14 bmse000852 5 5 2 30.497 1 1 1 1 C15 bmse000852 5 5 2 30.497 1 1 1 1 C7 bmse000852 5 5 2 30.497 1 1 1 1 C6 bmse000852 5 5 2 30.497 1 1 1 1 C8 bmse000852 5 5 2 30.497 1 1 1 1 C5 bmse000852 5 5 2 30.497 1 1 1 1 C9 bmse000852 5 5 2 30.497 1 1 1 1 C4 bmse000852 5 5 2 30.497 1 1 1 1 C10 bmse000852 5 6 1 2.051 1 1 1 1 H34 bmse000852 5 6 1 2.051 1 1 1 1 H35 bmse000852 5 6 1 2.051 1 1 1 1 H32 bmse000852 5 6 1 2.051 1 1 1 1 H33 bmse000852 5 6 1 2.051 1 1 1 1 H36 bmse000852 5 6 1 2.051 1 1 1 1 H37 bmse000852 5 6 1 2.051 1 1 1 1 H30 bmse000852 5 6 1 2.051 1 1 1 1 H31 bmse000852 5 6 1 2.051 1 1 1 1 H38 bmse000852 5 6 1 2.051 1 1 1 1 H39 bmse000852 5 6 1 2.051 1 1 1 1 H28 bmse000852 5 6 1 2.051 1 1 1 1 H29 bmse000852 5 6 1 2.051 1 1 1 1 H40 bmse000852 5 6 1 2.051 1 1 1 1 H41 bmse000852 5 6 1 2.051 1 1 1 1 H26 bmse000852 5 6 1 2.051 1 1 1 1 H27 bmse000852 5 6 1 2.051 1 1 1 1 H42 bmse000852 5 6 1 2.051 1 1 1 1 H43 bmse000852 5 6 1 2.051 1 1 1 1 H24 bmse000852 5 6 1 2.051 1 1 1 1 H25 bmse000852 5 6 1 2.051 1 1 1 1 H46 bmse000852 5 6 1 2.051 1 1 1 1 H47 bmse000852 5 6 1 2.051 1 1 1 1 H48 bmse000852 5 6 1 2.051 1 1 1 1 H49 bmse000852 5 6 2 28.195 1 1 1 1 C3 bmse000852 5 6 2 28.195 1 1 1 1 C11 bmse000852 5 6 2 28.195 1 1 1 1 C2 bmse000852 5 6 2 28.195 1 1 1 1 C14 bmse000852 5 6 2 28.195 1 1 1 1 C15 bmse000852 5 6 2 28.195 1 1 1 1 C7 bmse000852 5 6 2 28.195 1 1 1 1 C6 bmse000852 5 6 2 28.195 1 1 1 1 C8 bmse000852 5 6 2 28.195 1 1 1 1 C5 bmse000852 5 6 2 28.195 1 1 1 1 C9 bmse000852 5 6 2 28.195 1 1 1 1 C4 bmse000852 5 6 2 28.195 1 1 1 1 C10 bmse000852 5 7 1 1.611 1 1 1 1 H50 bmse000852 5 7 1 1.611 1 1 1 1 H51 bmse000852 5 7 2 27.468 1 1 1 1 C16 bmse000852 5 8 1 1.305 1 1 1 1 H34 bmse000852 5 8 1 1.305 1 1 1 1 H35 bmse000852 5 8 1 1.305 1 1 1 1 H32 bmse000852 5 8 1 1.305 1 1 1 1 H33 bmse000852 5 8 1 1.305 1 1 1 1 H36 bmse000852 5 8 1 1.305 1 1 1 1 H37 bmse000852 5 8 1 1.305 1 1 1 1 H30 bmse000852 5 8 1 1.305 1 1 1 1 H31 bmse000852 5 8 1 1.305 1 1 1 1 H38 bmse000852 5 8 1 1.305 1 1 1 1 H39 bmse000852 5 8 1 1.305 1 1 1 1 H28 bmse000852 5 8 1 1.305 1 1 1 1 H29 bmse000852 5 8 1 1.305 1 1 1 1 H40 bmse000852 5 8 1 1.305 1 1 1 1 H41 bmse000852 5 8 1 1.305 1 1 1 1 H26 bmse000852 5 8 1 1.305 1 1 1 1 H27 bmse000852 5 8 1 1.305 1 1 1 1 H42 bmse000852 5 8 1 1.305 1 1 1 1 H43 bmse000852 5 8 1 1.305 1 1 1 1 H24 bmse000852 5 8 1 1.305 1 1 1 1 H25 bmse000852 5 8 1 1.305 1 1 1 1 H46 bmse000852 5 8 1 1.305 1 1 1 1 H47 bmse000852 5 8 1 1.305 1 1 1 1 H48 bmse000852 5 8 1 1.305 1 1 1 1 H49 bmse000852 5 8 2 23.752 1 1 1 1 C3 bmse000852 5 8 2 23.752 1 1 1 1 C11 bmse000852 5 8 2 23.752 1 1 1 1 C2 bmse000852 5 8 2 23.752 1 1 1 1 C14 bmse000852 5 8 2 23.752 1 1 1 1 C15 bmse000852 5 8 2 23.752 1 1 1 1 C7 bmse000852 5 8 2 23.752 1 1 1 1 C6 bmse000852 5 8 2 23.752 1 1 1 1 C8 bmse000852 5 8 2 23.752 1 1 1 1 C5 bmse000852 5 8 2 23.752 1 1 1 1 C9 bmse000852 5 8 2 23.752 1 1 1 1 C4 bmse000852 5 8 2 23.752 1 1 1 1 C10 bmse000852 5 9 1 0.901 1 1 1 1 H23 bmse000852 5 9 1 0.901 1 1 1 1 H21 bmse000852 5 9 1 0.901 1 1 1 1 H22 bmse000852 5 9 2 14.477 1 1 1 1 C1 bmse000852 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000852 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000852 6 2 C 13 'Full C' 27916.7751765283 bmse000852 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000852 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000852 6 2 bmse000852 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.152 LR bmse000852 6 1 2 182.725 LR bmse000852 6 2 1 1.608 LR bmse000852 6 2 2 182.725 LR bmse000852 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.152 1 1 1 1 H52 bmse000852 6 1 1 2.152 1 1 1 1 H53 bmse000852 6 1 2 182.725 1 1 1 1 C18 bmse000852 6 2 1 1.608 1 1 1 1 H50 bmse000852 6 2 1 1.608 1 1 1 1 H51 bmse000852 6 2 2 182.725 1 1 1 1 C18 bmse000852 6 stop_ save_