data_bmse001163 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001163 _Entry.Title ; 3-octadecoxypropane-1,2-diol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001163 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001163 2 Lawrence Clos L. J. II bmse001163 3 Christopher Stancic C. . . bmse001163 4 Mark Anderson M. E. . bmse001163 5 John Markley J. L. . bmse001163 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 Resonance Facility at Madison' NMRFAM bmse001163 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001163 spectral_peak_list 4 bmse001163 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001163 '1H chemical shifts' 42 bmse001163 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 . . 2016-02-17 . original BMRB . bmse001163 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001163 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001163 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001163 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001163 1 2 Tanya Barrett T. . bmse001163 1 3 Dennis Benson D. A. bmse001163 1 4 Stephen Bryant S. H. bmse001163 1 5 Kathi Canese K. . bmse001163 1 6 Vyacheslav Chetvenin V. . bmse001163 1 7 Deanna Church D. M. bmse001163 1 8 Michael DiCuccio M. . bmse001163 1 9 Ron Edgar R. . bmse001163 1 10 Scott Federhen S. . bmse001163 1 11 Lewis Geer L. Y. bmse001163 1 13 Yuri Kapustin Y. . bmse001163 1 14 Oleg Khovayko O. . bmse001163 1 15 David Landsman D. . bmse001163 1 16 David Lipman D. J. bmse001163 1 17 Thomas Madden T. L. bmse001163 1 18 Donna Maglott D. R. bmse001163 1 19 James Ostell J. . bmse001163 1 20 Vadim Miller V. . bmse001163 1 21 Kim Pruitt K. D. bmse001163 1 22 Gregory Schuler G. D. bmse001163 1 23 Edwin Sequeira E. . bmse001163 1 24 Steven Sherry S. T. bmse001163 1 25 Karl Sirotkin K. . bmse001163 1 26 Alexandre Souvorov A. . bmse001163 1 27 Grigory Starchenko G. . bmse001163 1 28 Roman Tatusov R. L. bmse001163 1 29 Tatiana Tatusova T. A. bmse001163 1 30 Lukas Wagner L. . bmse001163 1 31 Eugene Yaschenko E. . bmse001163 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001163 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001163 2 2 M Jofre M. F. . bmse001163 2 3 James Ellinger J. J. . bmse001163 2 4 William Westler W. M. . bmse001163 2 5 John Markley J. L. . bmse001163 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001163 _Assembly.ID 1 _Assembly.Name 3-octadecoxypropane-1,2-diol _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 3-octadecoxypropane-1,2-diol 1 $entity_1 yes native no no bmse001163 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001163 O24 O bmse001163 1 2 1 1 1 1 BMET001163 O23 O bmse001163 1 3 1 1 1 1 BMET001163 O22 O bmse001163 1 4 1 1 1 1 BMET001163 C10 C bmse001163 1 5 1 1 1 1 BMET001163 C11 C bmse001163 1 6 1 1 1 1 BMET001163 C9 C bmse001163 1 7 1 1 1 1 BMET001163 C12 C bmse001163 1 8 1 1 1 1 BMET001163 C8 C bmse001163 1 9 1 1 1 1 BMET001163 C13 C bmse001163 1 10 1 1 1 1 BMET001163 C7 C bmse001163 1 11 1 1 1 1 BMET001163 C14 C bmse001163 1 12 1 1 1 1 BMET001163 C6 C bmse001163 1 13 1 1 1 1 BMET001163 C15 C bmse001163 1 14 1 1 1 1 BMET001163 C5 C bmse001163 1 15 1 1 1 1 BMET001163 C4 C bmse001163 1 16 1 1 1 1 BMET001163 C16 C bmse001163 1 17 1 1 1 1 BMET001163 C3 C bmse001163 1 18 1 1 1 1 BMET001163 C17 C bmse001163 1 19 1 1 1 1 BMET001163 C2 C bmse001163 1 20 1 1 1 1 BMET001163 C18 C bmse001163 1 21 1 1 1 1 BMET001163 C1 C bmse001163 1 22 1 1 1 1 BMET001163 C20 C bmse001163 1 23 1 1 1 1 BMET001163 C21 C bmse001163 1 24 1 1 1 1 BMET001163 C19 C bmse001163 1 25 1 1 1 1 BMET001163 H68 H bmse001163 1 26 1 1 1 1 BMET001163 H67 H bmse001163 1 27 1 1 1 1 BMET001163 H44 H bmse001163 1 28 1 1 1 1 BMET001163 H45 H bmse001163 1 29 1 1 1 1 BMET001163 H46 H bmse001163 1 30 1 1 1 1 BMET001163 H47 H bmse001163 1 31 1 1 1 1 BMET001163 H42 H bmse001163 1 32 1 1 1 1 BMET001163 H43 H bmse001163 1 33 1 1 1 1 BMET001163 H48 H bmse001163 1 34 1 1 1 1 BMET001163 H49 H bmse001163 1 35 1 1 1 1 BMET001163 H40 H bmse001163 1 36 1 1 1 1 BMET001163 H41 H bmse001163 1 37 1 1 1 1 BMET001163 H50 H bmse001163 1 38 1 1 1 1 BMET001163 H51 H bmse001163 1 39 1 1 1 1 BMET001163 H38 H bmse001163 1 40 1 1 1 1 BMET001163 H39 H bmse001163 1 41 1 1 1 1 BMET001163 H52 H bmse001163 1 42 1 1 1 1 BMET001163 H53 H bmse001163 1 43 1 1 1 1 BMET001163 H36 H bmse001163 1 44 1 1 1 1 BMET001163 H37 H bmse001163 1 45 1 1 1 1 BMET001163 H54 H bmse001163 1 46 1 1 1 1 BMET001163 H55 H bmse001163 1 47 1 1 1 1 BMET001163 H34 H bmse001163 1 48 1 1 1 1 BMET001163 H35 H bmse001163 1 49 1 1 1 1 BMET001163 H32 H bmse001163 1 50 1 1 1 1 BMET001163 H33 H bmse001163 1 51 1 1 1 1 BMET001163 H56 H bmse001163 1 52 1 1 1 1 BMET001163 H57 H bmse001163 1 53 1 1 1 1 BMET001163 H30 H bmse001163 1 54 1 1 1 1 BMET001163 H31 H bmse001163 1 55 1 1 1 1 BMET001163 H58 H bmse001163 1 56 1 1 1 1 BMET001163 H59 H bmse001163 1 57 1 1 1 1 BMET001163 H28 H bmse001163 1 58 1 1 1 1 BMET001163 H29 H bmse001163 1 59 1 1 1 1 BMET001163 H60 H bmse001163 1 60 1 1 1 1 BMET001163 H61 H bmse001163 1 61 1 1 1 1 BMET001163 H27 H bmse001163 1 62 1 1 1 1 BMET001163 H25 H bmse001163 1 63 1 1 1 1 BMET001163 H26 H bmse001163 1 64 1 1 1 1 BMET001163 H64 H bmse001163 1 65 1 1 1 1 BMET001163 H65 H bmse001163 1 66 1 1 1 1 BMET001163 H66 H bmse001163 1 67 1 1 1 1 BMET001163 H62 H bmse001163 1 68 1 1 1 1 BMET001163 H63 H bmse001163 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001163 _Entity.ID 1 _Entity.Name 3-octadecoxypropane-1,2-diol _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.Nonpolymer_comp_ID BMET001163 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 344.572260000001 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001163 $chem_comp_1 bmse001163 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 bmse001163 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001163 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 bmse001163 _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 $entity_1 'chemical synthesis' bmse001163 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 bmse001163 _Chem_comp.ID BMET001163 _Chem_comp.Provenance BMRB _Chem_comp.Name 3-octadecoxypropane-1,2-diol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001163 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 24 _Chem_comp.InChI_code InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C21H44O3 _Chem_comp.Formula_weight 344.572260000001 _Chem_comp.Formula_mono_iso_wt_nat 344.329045268001 _Chem_comp.Formula_mono_iso_wt_13C 365.399496866001 _Chem_comp.Formula_mono_iso_wt_15N 344.329045268001 _Chem_comp.Formula_mono_iso_wt_13C_15N 365.399496866001 _Chem_comp.Image_file_name bmse001163.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001163.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 'Batyl alcohol' name bmse001163 BMET001163 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 CCCCCCCCCCCCCCCCCCOCC(CO)O SMILES OpenBabel 2.3.2 bmse001163 BMET001163 CCCCCCCCCCCCCCCCCCOCC(CO)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001163 BMET001163 CCCCCCCCCCCCCCCCCCOCC(CO)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001163 BMET001163 CCCCCCCCCCCCCCCCCCOCC(CO)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001163 BMET001163 CCCCCCCCCCCCCCCCCCOCC(O)CO SMILES_CANONICAL RDKit 2015.09.2 bmse001163 BMET001163 CCCCCCCCCCCCCCCCCCOCC(O)CO SMILES_ISOMERIC RDKit 2015.09.2 bmse001163 BMET001163 InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3 INCHI OpenBabel 2.3.2 bmse001163 BMET001163 InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3 INCHI PUBCHEM_IUPAC na bmse001163 BMET001163 InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3 INCHI RDKit 2015.09.2 bmse001163 BMET001163 O(CCCCCCCCCCCCCCCCCC)CC(O)CO SMILES RDKit 2015.09.2 bmse001163 BMET001163 OGBUMNBNEWYMNJ-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001163 BMET001163 OGBUMNBNEWYMNJ-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001163 BMET001163 OGBUMNBNEWYMNJ-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001163 BMET001163 InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 INCHI ALATIS 1.0 bmse001163 BMET001163 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-octadecoxypropane-1,2-diol PUBCHEM_IUPAC_CAS_NAME na na bmse001163 BMET001163 3-octadecoxypropane-1,2-diol PUBCHEM_IUPAC_NAME na na bmse001163 BMET001163 3-octadecoxypropane-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001163 BMET001163 3-octadecoxypropane-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001163 BMET001163 3-octadecoxypropane-1,2-diol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001163 BMET001163 3-stearyloxypropane-1,2-diol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001163 BMET001163 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _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 O24 O N 0 no 6.001 0.405 1 bmse001163 BMET001163 O23 O N 0 no 4.269 -0.595 2 bmse001163 BMET001163 O22 O N 0 no 2.5369 0.405 3 bmse001163 BMET001163 C10 C N 0 no 13.7953 0.905 4 bmse001163 BMET001163 C11 C N 0 no 12.9292 0.405 5 bmse001163 BMET001163 C9 C N 0 no 14.6613 0.405 6 bmse001163 BMET001163 C12 C N 0 no 12.0632 0.905 7 bmse001163 BMET001163 C8 C N 0 no 15.5273 0.905 8 bmse001163 BMET001163 C13 C N 0 no 11.1972 0.405 9 bmse001163 BMET001163 C7 C N 0 no 16.3933 0.405 10 bmse001163 BMET001163 C14 C N 0 no 10.3312 0.905 11 bmse001163 BMET001163 C6 C N 0 no 17.2594 0.905 12 bmse001163 BMET001163 C15 C N 0 no 9.4651 0.405 13 bmse001163 BMET001163 C5 C N 0 no 18.1254 0.405 14 bmse001163 BMET001163 C4 C N 0 no 18.9914 0.905 15 bmse001163 BMET001163 C16 C N 0 no 8.5991 0.905 16 bmse001163 BMET001163 C3 C N 0 no 19.8574 0.405 17 bmse001163 BMET001163 C17 C N 0 no 7.7331 0.405 18 bmse001163 BMET001163 C2 C N 0 no 20.7235 0.905 19 bmse001163 BMET001163 C18 C N 0 no 6.8671 0.905 20 bmse001163 BMET001163 C1 C N 0 no 21.5895 0.405 21 bmse001163 BMET001163 C20 C N 0 no 5.135 0.905 22 bmse001163 BMET001163 C21 C N 0 no 4.269 0.405 23 bmse001163 BMET001163 C19 C N 0 no 3.403 0.905 24 bmse001163 BMET001163 H68 H N 0 no 14.1938 1.38 25 bmse001163 BMET001163 H67 H N 0 no 13.3967 1.38 26 bmse001163 BMET001163 H44 H N 0 no 12.5307 -0.0699 27 bmse001163 BMET001163 H45 H N 0 no 13.3278 -0.0699 28 bmse001163 BMET001163 H46 H N 0 no 14.2628 -0.0699 29 bmse001163 BMET001163 H47 H N 0 no 15.0598 -0.0699 30 bmse001163 BMET001163 H42 H N 0 no 12.4617 1.38 31 bmse001163 BMET001163 H43 H N 0 no 11.6647 1.38 32 bmse001163 BMET001163 H48 H N 0 no 15.9258 1.38 33 bmse001163 BMET001163 H49 H N 0 no 15.1288 1.38 34 bmse001163 BMET001163 H40 H N 0 no 10.7987 -0.0699 35 bmse001163 BMET001163 H41 H N 0 no 11.5957 -0.0699 36 bmse001163 BMET001163 H50 H N 0 no 15.9948 -0.0699 37 bmse001163 BMET001163 H51 H N 0 no 16.7919 -0.0699 38 bmse001163 BMET001163 H38 H N 0 no 10.7297 1.38 39 bmse001163 BMET001163 H39 H N 0 no 9.9326 1.38 40 bmse001163 BMET001163 H52 H N 0 no 17.6579 1.38 41 bmse001163 BMET001163 H53 H N 0 no 16.8608 1.38 42 bmse001163 BMET001163 H36 H N 0 no 9.0666 -0.0699 43 bmse001163 BMET001163 H37 H N 0 no 9.8637 -0.0699 44 bmse001163 BMET001163 H54 H N 0 no 17.7269 -0.0699 45 bmse001163 BMET001163 H55 H N 0 no 18.5239 -0.0699 46 bmse001163 BMET001163 H34 H N 0 no 19.3899 1.38 47 bmse001163 BMET001163 H35 H N 0 no 18.5929 1.38 48 bmse001163 BMET001163 H32 H N 0 no 8.9976 1.38 49 bmse001163 BMET001163 H33 H N 0 no 8.2006 1.38 50 bmse001163 BMET001163 H56 H N 0 no 19.4589 -0.0699 51 bmse001163 BMET001163 H57 H N 0 no 20.256 -0.0699 52 bmse001163 BMET001163 H30 H N 0 no 7.3346 -0.0699 53 bmse001163 BMET001163 H31 H N 0 no 8.1316 -0.0699 54 bmse001163 BMET001163 H58 H N 0 no 21.122 1.38 55 bmse001163 BMET001163 H59 H N 0 no 20.3249 1.38 56 bmse001163 BMET001163 H28 H N 0 no 7.2656 1.38 57 bmse001163 BMET001163 H29 H N 0 no 6.4685 1.38 58 bmse001163 BMET001163 H60 H N 0 no 21.2795 -0.1319 59 bmse001163 BMET001163 H61 H N 0 no 22.1264 0.095 60 bmse001163 BMET001163 H27 H N 0 no 21.8995 0.9419 61 bmse001163 BMET001163 H25 H N 0 no 5.5335 1.38 62 bmse001163 BMET001163 H26 H N 0 no 4.7365 1.38 63 bmse001163 BMET001163 H64 H N 0 no 4.8059 0.095 64 bmse001163 BMET001163 H65 H N 0 no 3.8015 1.38 65 bmse001163 BMET001163 H66 H N 0 no 3.0044 1.38 66 bmse001163 BMET001163 H62 H N 0 no 3.732 -0.905 67 bmse001163 BMET001163 H63 H N 0 no 2.0 0.715 68 bmse001163 BMET001163 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O24 C18 no N 1 bmse001163 BMET001163 2 covalent SING O24 C20 no N 2 bmse001163 BMET001163 3 covalent SING O23 C21 no N 3 bmse001163 BMET001163 4 covalent SING O23 H62 no N 4 bmse001163 BMET001163 5 covalent SING O22 C19 no N 5 bmse001163 BMET001163 6 covalent SING O22 H63 no N 6 bmse001163 BMET001163 7 covalent SING C10 C11 no N 7 bmse001163 BMET001163 8 covalent SING C10 C9 no N 8 bmse001163 BMET001163 9 covalent SING C10 H68 no N 9 bmse001163 BMET001163 10 covalent SING C10 H67 no N 10 bmse001163 BMET001163 11 covalent SING C11 C12 no N 11 bmse001163 BMET001163 12 covalent SING C11 H44 no N 12 bmse001163 BMET001163 13 covalent SING C11 H45 no N 13 bmse001163 BMET001163 14 covalent SING C9 C8 no N 14 bmse001163 BMET001163 15 covalent SING C9 H46 no N 15 bmse001163 BMET001163 16 covalent SING C9 H47 no N 16 bmse001163 BMET001163 17 covalent SING C12 C13 no N 17 bmse001163 BMET001163 18 covalent SING C12 H42 no N 18 bmse001163 BMET001163 19 covalent SING C12 H43 no N 19 bmse001163 BMET001163 20 covalent SING C8 C7 no N 20 bmse001163 BMET001163 21 covalent SING C8 H48 no N 21 bmse001163 BMET001163 22 covalent SING C8 H49 no N 22 bmse001163 BMET001163 23 covalent SING C13 C14 no N 23 bmse001163 BMET001163 24 covalent SING C13 H40 no N 24 bmse001163 BMET001163 25 covalent SING C13 H41 no N 25 bmse001163 BMET001163 26 covalent SING C7 C6 no N 26 bmse001163 BMET001163 27 covalent SING C7 H50 no N 27 bmse001163 BMET001163 28 covalent SING C7 H51 no N 28 bmse001163 BMET001163 29 covalent SING C14 C15 no N 29 bmse001163 BMET001163 30 covalent SING C14 H38 no N 30 bmse001163 BMET001163 31 covalent SING C14 H39 no N 31 bmse001163 BMET001163 32 covalent SING C6 C5 no N 32 bmse001163 BMET001163 33 covalent SING C6 H52 no N 33 bmse001163 BMET001163 34 covalent SING C6 H53 no N 34 bmse001163 BMET001163 35 covalent SING C15 C16 no N 35 bmse001163 BMET001163 36 covalent SING C15 H36 no N 36 bmse001163 BMET001163 37 covalent SING C15 H37 no N 37 bmse001163 BMET001163 38 covalent SING C5 C4 no N 38 bmse001163 BMET001163 39 covalent SING C5 H54 no N 39 bmse001163 BMET001163 40 covalent SING C5 H55 no N 40 bmse001163 BMET001163 41 covalent SING C4 C3 no N 41 bmse001163 BMET001163 42 covalent SING C4 H34 no N 42 bmse001163 BMET001163 43 covalent SING C4 H35 no N 43 bmse001163 BMET001163 44 covalent SING C16 C17 no N 44 bmse001163 BMET001163 45 covalent SING C16 H32 no N 45 bmse001163 BMET001163 46 covalent SING C16 H33 no N 46 bmse001163 BMET001163 47 covalent SING C3 C2 no N 47 bmse001163 BMET001163 48 covalent SING C3 H56 no N 48 bmse001163 BMET001163 49 covalent SING C3 H57 no N 49 bmse001163 BMET001163 50 covalent SING C17 C18 no N 50 bmse001163 BMET001163 51 covalent SING C17 H30 no N 51 bmse001163 BMET001163 52 covalent SING C17 H31 no N 52 bmse001163 BMET001163 53 covalent SING C2 C1 no N 53 bmse001163 BMET001163 54 covalent SING C2 H58 no N 54 bmse001163 BMET001163 55 covalent SING C2 H59 no N 55 bmse001163 BMET001163 56 covalent SING C18 H28 no N 56 bmse001163 BMET001163 57 covalent SING C18 H29 no N 57 bmse001163 BMET001163 58 covalent SING C1 H60 no N 58 bmse001163 BMET001163 59 covalent SING C1 H61 no N 59 bmse001163 BMET001163 60 covalent SING C1 H27 no N 60 bmse001163 BMET001163 61 covalent SING C20 C21 no N 61 bmse001163 BMET001163 62 covalent SING C20 H25 no N 62 bmse001163 BMET001163 63 covalent SING C20 H26 no N 63 bmse001163 BMET001163 64 covalent SING C21 C19 no N 64 bmse001163 BMET001163 65 covalent SING C21 H64 no N 65 bmse001163 BMET001163 66 covalent SING C19 H65 no N 66 bmse001163 BMET001163 67 covalent SING C19 H66 no N 67 bmse001163 BMET001163 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_09817 . bmse001163 BMET001163 yes PubChem 3681 cid bmse001163 BMET001163 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001163 BMET001163 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001163 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 3-octadecoxypropane-1,2-diol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Batyl alcohol' B402 bmse001163 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001163 1 3 TMS . . . . . reference 0.05 % . . . bmse001163 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 bmse001163 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001163 1 temperature 298 0.1 K bmse001163 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001163 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001163 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001163 1 'data analysis' bmse001163 1 'peak picking' bmse001163 1 processing bmse001163 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001163 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001163 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001163 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001163 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001163 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001163 _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 $kerry bmse001163 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001163 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001163 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001163 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001163 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001163 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001163 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001163 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001163 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001163 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001163 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001163 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001163 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001163 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001163 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001163 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001163 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001163 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001163 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001163 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001163 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001163 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001163 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001163 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001163 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001163 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001163 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001163 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001163 _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_ref_set01 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 bmse001163 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001163 1 3 '1D 13C' 1 $sample_1 bmse001163 1 4 '1D DEPT90' 1 $sample_1 bmse001163 1 5 '1D DEPT135' 1 $sample_1 bmse001163 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001163 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001163 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001163 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001163 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_topspin bmse001163 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 4 1 1 1 BMET001163 C10 C 13 29.4621 4 bmse001163 1 2 5 1 1 1 BMET001163 C11 C 13 29.4621 4 bmse001163 1 3 6 1 1 1 BMET001163 C9 C 13 29.4621 4 bmse001163 1 4 7 1 1 1 BMET001163 C12 C 13 29.4621 4 bmse001163 1 5 8 1 1 1 BMET001163 C8 C 13 29.4621 4 bmse001163 1 6 9 1 1 1 BMET001163 C13 C 13 29.4621 4 bmse001163 1 7 10 1 1 1 BMET001163 C7 C 13 29.4621 4 bmse001163 1 8 11 1 1 1 BMET001163 C14 C 13 31.8598 4 bmse001163 1 9 12 1 1 1 BMET001163 C6 C 13 29.4621 4 bmse001163 1 10 13 1 1 1 BMET001163 C15 C 13 29.4621 4 bmse001163 1 11 14 1 1 1 BMET001163 C5 C 13 29.4621 4 bmse001163 1 12 15 1 1 1 BMET001163 C4 C 13 29.4621 4 bmse001163 1 13 16 1 1 1 BMET001163 C16 C 13 25.9805 1 bmse001163 1 14 17 1 1 1 BMET001163 C3 C 13 29.4621 4 bmse001163 1 15 18 1 1 1 BMET001163 C17 C 13 29.4292 1 bmse001163 1 16 19 1 1 1 BMET001163 C2 C 13 22.6631 1 bmse001163 1 17 20 1 1 1 BMET001163 C18 C 13 71.6996 1 bmse001163 1 18 21 1 1 1 BMET001163 C1 C 13 14.1234 1 bmse001163 1 19 22 1 1 1 BMET001163 C20 C 13 72.3679 1 bmse001163 1 20 23 1 1 1 BMET001163 C21 C 13 70.2337 1 bmse001163 1 21 24 1 1 1 BMET001163 C19 C 13 64.2873 1 bmse001163 1 22 25 1 1 1 BMET001163 H68 H 1 1.2589 4 bmse001163 1 23 26 1 1 1 BMET001163 H67 H 1 1.2651 4 bmse001163 1 24 27 1 1 1 BMET001163 H44 H 1 1.2589 4 bmse001163 1 25 28 1 1 1 BMET001163 H45 H 1 1.2589 4 bmse001163 1 26 29 1 1 1 BMET001163 H46 H 1 1.2589 4 bmse001163 1 27 30 1 1 1 BMET001163 H47 H 1 1.2589 4 bmse001163 1 28 31 1 1 1 BMET001163 H42 H 1 1.2589 4 bmse001163 1 29 32 1 1 1 BMET001163 H43 H 1 1.2589 4 bmse001163 1 30 33 1 1 1 BMET001163 H48 H 1 1.2589 4 bmse001163 1 31 34 1 1 1 BMET001163 H49 H 1 1.2589 4 bmse001163 1 32 35 1 1 1 BMET001163 H40 H 1 1.2589 4 bmse001163 1 33 36 1 1 1 BMET001163 H41 H 1 1.2589 4 bmse001163 1 34 37 1 1 1 BMET001163 H50 H 1 1.2589 4 bmse001163 1 35 38 1 1 1 BMET001163 H51 H 1 1.2589 4 bmse001163 1 36 39 1 1 1 BMET001163 H38 H 1 1.2589 4 bmse001163 1 37 40 1 1 1 BMET001163 H39 H 1 1.2589 4 bmse001163 1 38 41 1 1 1 BMET001163 H52 H 1 1.2589 4 bmse001163 1 39 42 1 1 1 BMET001163 H53 H 1 1.2589 4 bmse001163 1 40 43 1 1 1 BMET001163 H36 H 1 1.2589 4 bmse001163 1 41 44 1 1 1 BMET001163 H37 H 1 1.2589 4 bmse001163 1 42 45 1 1 1 BMET001163 H54 H 1 1.2589 4 bmse001163 1 43 46 1 1 1 BMET001163 H55 H 1 1.2589 4 bmse001163 1 44 47 1 1 1 BMET001163 H34 H 1 1.2589 4 bmse001163 1 45 48 1 1 1 BMET001163 H35 H 1 1.2589 4 bmse001163 1 46 49 1 1 1 BMET001163 H32 H 1 1.3162 1 bmse001163 1 47 50 1 1 1 BMET001163 H33 H 1 1.3162 1 bmse001163 1 48 51 1 1 1 BMET001163 H56 H 1 1.2589 4 bmse001163 1 49 52 1 1 1 BMET001163 H57 H 1 1.2589 4 bmse001163 1 50 53 1 1 1 BMET001163 H30 H 1 1.5671 1 bmse001163 1 51 54 1 1 1 BMET001163 H31 H 1 1.5671 1 bmse001163 1 52 55 1 1 1 BMET001163 H58 H 1 1.276 1 bmse001163 1 53 56 1 1 1 BMET001163 H59 H 1 1.276 1 bmse001163 1 54 57 1 1 1 BMET001163 H28 H 1 3.4689 1 bmse001163 1 55 58 1 1 1 BMET001163 H29 H 1 3.4689 1 bmse001163 1 56 59 1 1 1 BMET001163 H60 H 1 0.8857 1 bmse001163 1 57 60 1 1 1 BMET001163 H61 H 1 0.8857 1 bmse001163 1 58 61 1 1 1 BMET001163 H27 H 1 0.8857 1 bmse001163 1 59 62 1 1 1 BMET001163 H25 H 1 3.5236 1 bmse001163 1 60 63 1 1 1 BMET001163 H26 H 1 3.5236 1 bmse001163 1 61 64 1 1 1 BMET001163 H64 H 1 3.8675 1 bmse001163 1 62 65 1 1 1 BMET001163 H65 H 1 3.6574 2 bmse001163 1 63 66 1 1 1 BMET001163 H66 H 1 3.7222 2 bmse001163 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 bmse001163 1 1 2 bmse001163 1 1 3 bmse001163 1 1 4 bmse001163 1 1 5 bmse001163 1 1 6 bmse001163 1 1 7 bmse001163 1 1 8 bmse001163 1 1 9 bmse001163 1 1 10 bmse001163 1 1 11 bmse001163 1 1 12 bmse001163 1 1 14 bmse001163 1 2 22 bmse001163 1 2 23 bmse001163 1 2 24 bmse001163 1 2 25 bmse001163 1 2 26 bmse001163 1 2 27 bmse001163 1 2 28 bmse001163 1 2 29 bmse001163 1 2 30 bmse001163 1 2 31 bmse001163 1 2 32 bmse001163 1 2 33 bmse001163 1 2 34 bmse001163 1 2 35 bmse001163 1 2 36 bmse001163 1 2 37 bmse001163 1 2 38 bmse001163 1 2 39 bmse001163 1 2 40 bmse001163 1 2 41 bmse001163 1 2 42 bmse001163 1 2 43 bmse001163 1 2 44 bmse001163 1 2 45 bmse001163 1 2 48 bmse001163 1 2 49 bmse001163 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001163 _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 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001163 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_topspin bmse001163 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 1 2 bmse001163 1 3 bmse001163 1 4 bmse001163 1 5 bmse001163 1 6 bmse001163 1 7 bmse001163 1 8 bmse001163 1 9 bmse001163 1 10 bmse001163 1 11 bmse001163 1 12 bmse001163 1 13 bmse001163 1 14 bmse001163 1 15 bmse001163 1 16 bmse001163 1 17 bmse001163 1 18 bmse001163 1 19 bmse001163 1 20 bmse001163 1 21 bmse001163 1 22 bmse001163 1 23 bmse001163 1 24 bmse001163 1 25 bmse001163 1 26 bmse001163 1 27 bmse001163 1 28 bmse001163 1 29 bmse001163 1 30 bmse001163 1 31 bmse001163 1 32 bmse001163 1 33 bmse001163 1 34 bmse001163 1 35 bmse001163 1 36 bmse001163 1 37 bmse001163 1 38 bmse001163 1 39 bmse001163 1 40 bmse001163 1 41 bmse001163 1 42 bmse001163 1 43 bmse001163 1 44 bmse001163 1 45 bmse001163 1 46 bmse001163 1 47 bmse001163 1 48 bmse001163 1 49 bmse001163 1 50 bmse001163 1 51 bmse001163 1 52 bmse001163 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 0.05 'relative height' bmse001163 1 2 0.11 'relative height' bmse001163 1 3 0.18 'relative height' bmse001163 1 4 0.18 'relative height' bmse001163 1 5 0.10 'relative height' bmse001163 1 6 0.04 'relative height' bmse001163 1 7 0.10 'relative height' bmse001163 1 8 0.11 'relative height' bmse001163 1 9 0.12 'relative height' bmse001163 1 10 0.23 'relative height' bmse001163 1 11 0.18 'relative height' bmse001163 1 12 0.19 'relative height' bmse001163 1 13 0.15 'relative height' bmse001163 1 14 0.18 'relative height' bmse001163 1 15 0.30 'relative height' bmse001163 1 16 0.19 'relative height' bmse001163 1 17 0.16 'relative height' bmse001163 1 18 0.08 'relative height' bmse001163 1 19 0.22 'relative height' bmse001163 1 20 0.24 'relative height' bmse001163 1 21 0.60 'relative height' bmse001163 1 22 0.55 'relative height' bmse001163 1 23 0.62 'relative height' bmse001163 1 24 0.62 'relative height' bmse001163 1 25 0.26 'relative height' bmse001163 1 26 0.19 'relative height' bmse001163 1 27 0.49 'relative height' bmse001163 1 28 0.39 'relative height' bmse001163 1 29 0.59 'relative height' bmse001163 1 30 0.58 'relative height' bmse001163 1 31 0.35 'relative height' bmse001163 1 32 0.28 'relative height' bmse001163 1 33 0.12 'relative height' bmse001163 1 34 0.05 'relative height' bmse001163 1 35 0.03 'relative height' bmse001163 1 36 0.31 'relative height' bmse001163 1 37 0.28 'relative height' bmse001163 1 38 0.15 'relative height' bmse001163 1 39 0.18 'relative height' bmse001163 1 40 0.11 'relative height' bmse001163 1 41 0.27 'relative height' bmse001163 1 42 0.12 'relative height' bmse001163 1 43 0.30 'relative height' bmse001163 1 44 0.41 'relative height' bmse001163 1 45 0.33 'relative height' bmse001163 1 46 0.12 'relative height' bmse001163 1 47 0.03 'relative height' bmse001163 1 48 1.06 'relative height' bmse001163 1 49 15.00 'relative height' bmse001163 1 50 0.64 'relative height' bmse001163 1 51 1.52 'relative height' bmse001163 1 52 0.66 'relative height' bmse001163 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 3.8888 bmse001163 1 2 1 3.8787 bmse001163 1 3 1 3.8706 bmse001163 1 4 1 3.8604 bmse001163 1 5 1 3.8511 bmse001163 1 6 1 3.8410 bmse001163 1 7 1 3.7428 bmse001163 1 8 1 3.7351 bmse001163 1 9 1 3.7289 bmse001163 1 10 1 3.7204 bmse001163 1 11 1 3.7123 bmse001163 1 12 1 3.7061 bmse001163 1 13 1 3.6984 bmse001163 1 14 1 3.6699 bmse001163 1 15 1 3.6599 bmse001163 1 16 1 3.6496 bmse001163 1 17 1 3.6370 bmse001163 1 18 1 3.6270 bmse001163 1 19 1 3.5498 bmse001163 1 20 1 3.5420 bmse001163 1 21 1 3.5304 bmse001163 1 22 1 3.5226 bmse001163 1 23 1 3.5131 bmse001163 1 24 1 3.5009 bmse001163 1 25 1 3.4937 bmse001163 1 26 1 3.4872 bmse001163 1 27 1 3.4817 bmse001163 1 28 1 3.4739 bmse001163 1 29 1 3.4686 bmse001163 1 30 1 3.4606 bmse001163 1 31 1 3.4553 bmse001163 1 32 1 3.4473 bmse001163 1 33 1 3.4419 bmse001163 1 34 1 3.4286 bmse001163 1 35 1 3.3893 bmse001163 1 36 1 2.7623 bmse001163 1 37 1 2.7522 bmse001163 1 38 1 2.3731 bmse001163 1 39 1 2.3626 bmse001163 1 40 1 2.3491 bmse001163 1 41 1 1.7603 bmse001163 1 42 1 1.6041 bmse001163 1 43 1 1.5908 bmse001163 1 44 1 1.5769 bmse001163 1 45 1 1.5621 bmse001163 1 46 1 1.5485 bmse001163 1 47 1 1.4267 bmse001163 1 48 1 1.2970 bmse001163 1 49 1 1.2545 bmse001163 1 50 1 0.8939 bmse001163 1 51 1 0.8802 bmse001163 1 52 1 0.8661 bmse001163 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001163 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001163 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_topspin bmse001163 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 3 2 bmse001163 3 3 bmse001163 3 4 bmse001163 3 5 bmse001163 3 6 bmse001163 3 7 bmse001163 3 8 bmse001163 3 9 bmse001163 3 10 bmse001163 3 11 bmse001163 3 12 bmse001163 3 13 bmse001163 3 14 bmse001163 3 15 bmse001163 3 16 bmse001163 3 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 4.51 'relative height' bmse001163 3 2 2.43 'relative height' bmse001163 3 3 5.02 'relative height' bmse001163 3 4 3.62 'relative height' bmse001163 3 5 3.70 'relative height' bmse001163 3 6 15.00 'relative height' bmse001163 3 7 3.31 'relative height' bmse001163 3 8 5.81 'relative height' bmse001163 3 9 3.69 'relative height' bmse001163 3 10 2.89 'relative height' bmse001163 3 11 3.51 'relative height' bmse001163 3 12 2.92 'relative height' bmse001163 3 13 4.99 'relative height' bmse001163 3 14 4.06 'relative height' bmse001163 3 15 3.51 'relative height' bmse001163 3 16 4.36 'relative height' bmse001163 3 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 72.5112 bmse001163 3 2 1 71.8669 bmse001163 3 3 1 70.4300 bmse001163 3 4 1 64.2873 bmse001163 3 5 1 31.9416 bmse001163 3 6 1 29.7159 bmse001163 3 7 1 29.6947 bmse001163 3 8 1 29.6793 bmse001163 3 9 1 29.6294 bmse001163 3 10 1 29.6068 bmse001163 3 11 1 29.5788 bmse001163 3 12 1 29.4769 bmse001163 3 13 1 29.3834 bmse001163 3 14 1 26.0881 bmse001163 3 15 1 22.7132 bmse001163 3 16 1 14.1499 bmse001163 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 22 72.5112 1 19 1 1 1 BMET001163 C20 bmse001163 3 14 1 16 26.0881 1 13 1 1 1 BMET001163 C16 bmse001163 3 15 1 19 22.7132 1 16 1 1 1 BMET001163 C2 bmse001163 3 16 1 21 14.1499 1 18 1 1 1 BMET001163 C1 bmse001163 3 2 1 20 71.8669 1 17 1 1 1 BMET001163 C18 bmse001163 3 3 1 23 70.4300 1 20 1 1 1 BMET001163 C21 bmse001163 3 4 1 24 64.2873 1 21 1 1 1 BMET001163 C19 bmse001163 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001163 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001163 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_topspin bmse001163 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 4 2 bmse001163 4 3 bmse001163 4 4 bmse001163 4 5 bmse001163 4 6 bmse001163 4 7 bmse001163 4 8 bmse001163 4 9 bmse001163 4 10 bmse001163 4 11 bmse001163 4 12 bmse001163 4 13 bmse001163 4 14 bmse001163 4 15 bmse001163 4 16 bmse001163 4 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 -8.44 'relative height' bmse001163 4 2 -7.37 'relative height' bmse001163 4 3 7.00 'relative height' bmse001163 4 4 -9.16 'relative height' bmse001163 4 5 -5.02 'relative height' bmse001163 4 6 -15.00 'relative height' bmse001163 4 7 -3.77 'relative height' bmse001163 4 8 -6.61 'relative height' bmse001163 4 9 -2.57 'relative height' bmse001163 4 10 -4.82 'relative height' bmse001163 4 11 -3.29 'relative height' bmse001163 4 12 -4.80 'relative height' bmse001163 4 13 -4.25 'relative height' bmse001163 4 14 -6.03 'relative height' bmse001163 4 15 -5.76 'relative height' bmse001163 4 16 2.65 'relative height' bmse001163 4 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 72.5046 bmse001163 4 2 1 71.8614 bmse001163 4 3 1 70.4232 bmse001163 4 4 1 64.2809 bmse001163 4 5 1 31.9351 bmse001163 4 6 1 29.7104 bmse001163 4 7 1 29.6963 bmse001163 4 8 1 29.6737 bmse001163 4 9 1 29.6246 bmse001163 4 10 1 29.6009 bmse001163 4 11 1 29.5744 bmse001163 4 12 1 29.4708 bmse001163 4 13 1 29.3767 bmse001163 4 14 1 26.0815 bmse001163 4 15 1 22.7069 bmse001163 4 16 1 14.1439 bmse001163 4 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001163 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001163 6 2 H 1 'Full H' 12.99 ppm bmse001163 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_topspin bmse001163 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 6 2 bmse001163 6 3 bmse001163 6 4 bmse001163 6 5 bmse001163 6 6 bmse001163 6 7 bmse001163 6 8 bmse001163 6 9 bmse001163 6 10 bmse001163 6 11 bmse001163 6 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 237102.89 'absolute height' bmse001163 6 2 300673.23 'absolute height' bmse001163 6 3 152183.91 'absolute height' bmse001163 6 4 144561.55 'absolute height' bmse001163 6 5 141507.09 'absolute height' bmse001163 6 6 64642.13 'absolute height' bmse001163 6 7 2680889.15 'absolute height' bmse001163 6 8 153612.69 'absolute height' bmse001163 6 9 97311.03 'absolute height' bmse001163 6 10 206217.95 'absolute height' bmse001163 6 11 115219.18 'absolute height' bmse001163 6 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 72.5522 bmse001163 6 1 2 3.5193 bmse001163 6 2 1 71.9150 bmse001163 6 2 2 3.4595 bmse001163 6 3 1 70.4019 bmse001163 6 3 2 3.8641 bmse001163 6 4 1 64.3492 bmse001163 6 4 2 3.7131 bmse001163 6 5 1 64.3492 bmse001163 6 5 2 3.6447 bmse001163 6 6 1 31.9824 bmse001163 6 6 2 1.2456 bmse001163 6 7 1 29.5103 bmse001163 6 7 2 1.2581 bmse001163 6 8 1 26.1112 bmse001163 6 8 2 1.3100 bmse001163 6 9 1 22.8151 bmse001163 6 9 2 1.2796 bmse001163 6 10 1 29.5103 bmse001163 6 10 2 1.5727 bmse001163 6 11 1 14.3174 bmse001163 6 11 2 0.8918 bmse001163 6 stop_ save_