data_bmse001180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001180 _Entry.Title ; 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-24 _Entry.Accession_date 2016-06-24 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _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/BMSE001180 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. . . bmse001180 2 Lawrence Clos L. J. II bmse001180 3 Christopher Stancic C. . . bmse001180 4 Mark Anderson M. E. . bmse001180 5 John Markley J. L. . bmse001180 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 bmse001180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001180 spectral_peak_list 5 bmse001180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse001180 '1H chemical shifts' 17 bmse001180 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 . . 2016-06-24 . original BMRB . bmse001180 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001180 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001180 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001180 _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. bmse001180 1 2 Tanya Barrett T. . bmse001180 1 3 Dennis Benson D. A. bmse001180 1 4 Stephen Bryant S. H. bmse001180 1 5 Kathi Canese K. . bmse001180 1 6 Vyacheslav Chetvenin V. . bmse001180 1 7 Deanna Church D. M. bmse001180 1 8 Michael DiCuccio M. . bmse001180 1 9 Ron Edgar R. . bmse001180 1 10 Scott Federhen S. . bmse001180 1 11 Lewis Geer L. Y. bmse001180 1 13 Yuri Kapustin Y. . bmse001180 1 14 Oleg Khovayko O. . bmse001180 1 15 David Landsman D. . bmse001180 1 16 David Lipman D. J. bmse001180 1 17 Thomas Madden T. L. bmse001180 1 18 Donna Maglott D. R. bmse001180 1 19 James Ostell J. . bmse001180 1 20 Vadim Miller V. . bmse001180 1 21 Kim Pruitt K. D. bmse001180 1 22 Gregory Schuler G. D. bmse001180 1 23 Edwin Sequeira E. . bmse001180 1 24 Steven Sherry S. T. bmse001180 1 25 Karl Sirotkin K. . bmse001180 1 26 Alexandre Souvorov A. . bmse001180 1 27 Grigory Starchenko G. . bmse001180 1 28 Roman Tatusov R. L. bmse001180 1 29 Tatiana Tatusova T. A. bmse001180 1 30 Lukas Wagner L. . bmse001180 1 31 Eugene Yaschenko E. . bmse001180 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001180 _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 bmse001180 2 2 M Jofre M. F. . bmse001180 2 3 James Ellinger J. J. . bmse001180 2 4 William Westler W. M. . bmse001180 2 5 John Markley J. L. . bmse001180 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001180 _Assembly.ID 1 _Assembly.Name '4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate' _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 '4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate' 1 $entity_1 yes native no no bmse001180 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 BMET001180 O11 O bmse001180 1 2 1 1 1 1 BMET001180 O30 O bmse001180 1 3 1 1 1 1 BMET001180 C10 C bmse001180 1 4 1 1 1 1 BMET001180 C8 C bmse001180 1 5 1 1 1 1 BMET001180 C9 C bmse001180 1 6 1 1 1 1 BMET001180 C6 C bmse001180 1 7 1 1 1 1 BMET001180 C5 C bmse001180 1 8 1 1 1 1 BMET001180 C7 C bmse001180 1 9 1 1 1 1 BMET001180 C4 C bmse001180 1 10 1 1 1 1 BMET001180 C3 C bmse001180 1 11 1 1 1 1 BMET001180 C1 C bmse001180 1 12 1 1 1 1 BMET001180 C2 C bmse001180 1 13 1 1 1 1 BMET001180 H29 H bmse001180 1 14 1 1 1 1 BMET001180 H31 H bmse001180 1 15 1 1 1 1 BMET001180 H32 H bmse001180 1 16 1 1 1 1 BMET001180 H28 H bmse001180 1 17 1 1 1 1 BMET001180 H25 H bmse001180 1 18 1 1 1 1 BMET001180 H26 H bmse001180 1 19 1 1 1 1 BMET001180 H23 H bmse001180 1 20 1 1 1 1 BMET001180 H24 H bmse001180 1 21 1 1 1 1 BMET001180 H27 H bmse001180 1 22 1 1 1 1 BMET001180 H21 H bmse001180 1 23 1 1 1 1 BMET001180 H22 H bmse001180 1 24 1 1 1 1 BMET001180 H19 H bmse001180 1 25 1 1 1 1 BMET001180 H18 H bmse001180 1 26 1 1 1 1 BMET001180 H20 H bmse001180 1 27 1 1 1 1 BMET001180 H12 H bmse001180 1 28 1 1 1 1 BMET001180 H14 H bmse001180 1 29 1 1 1 1 BMET001180 H13 H bmse001180 1 30 1 1 1 1 BMET001180 H15 H bmse001180 1 31 1 1 1 1 BMET001180 H17 H bmse001180 1 32 1 1 1 1 BMET001180 H16 H bmse001180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001180 _Entity.ID 1 _Entity.Name '4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate' _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 BMET001180 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 172.2646 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 BMET001180 $chem_comp_1 bmse001180 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001180 O11 bmse001180 1 2 1 BMET001180 O30 bmse001180 1 3 1 BMET001180 C10 bmse001180 1 4 1 BMET001180 C8 bmse001180 1 5 1 BMET001180 C9 bmse001180 1 6 1 BMET001180 C6 bmse001180 1 7 1 BMET001180 C5 bmse001180 1 8 1 BMET001180 C7 bmse001180 1 9 1 BMET001180 C4 bmse001180 1 10 1 BMET001180 C3 bmse001180 1 11 1 BMET001180 C1 bmse001180 1 12 1 BMET001180 C2 bmse001180 1 13 1 BMET001180 H29 bmse001180 1 14 1 BMET001180 H31 bmse001180 1 15 1 BMET001180 H32 bmse001180 1 16 1 BMET001180 H28 bmse001180 1 17 1 BMET001180 H25 bmse001180 1 18 1 BMET001180 H26 bmse001180 1 19 1 BMET001180 H23 bmse001180 1 20 1 BMET001180 H24 bmse001180 1 21 1 BMET001180 H27 bmse001180 1 22 1 BMET001180 H21 bmse001180 1 23 1 BMET001180 H22 bmse001180 1 24 1 BMET001180 H19 bmse001180 1 25 1 BMET001180 H18 bmse001180 1 26 1 BMET001180 H20 bmse001180 1 27 1 BMET001180 H12 bmse001180 1 28 1 BMET001180 H14 bmse001180 1 29 1 BMET001180 H13 bmse001180 1 30 1 BMET001180 H15 bmse001180 1 31 1 BMET001180 H17 bmse001180 1 32 1 BMET001180 H16 bmse001180 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 bmse001180 _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 bmse001180 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 bmse001180 _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' bmse001180 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 bmse001180 _Chem_comp.ID BMET001180 _Chem_comp.Provenance BMRB _Chem_comp.Name '4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001180 _Chem_comp.Initial_date 2016-06-24 _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 12 _Chem_comp.InChI_code InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2/t8-,9-,10-;/m1./s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C10H20O2 _Chem_comp.Formula_weight 172.2646 _Chem_comp.Formula_mono_iso_wt_nat 172.14632988 _Chem_comp.Formula_mono_iso_wt_13C 182.17987826 _Chem_comp.Formula_mono_iso_wt_15N 172.14632988 _Chem_comp.Formula_mono_iso_wt_13C_15N 182.17987826 _Chem_comp.Image_file_name bmse001180.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001180.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 'Sabinene hydrate' name bmse001180 BMET001180 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 CC(C)C12CCC(C)(O)C1C2.O SMILES_CANONICAL RDKit 2016.03.1 bmse001180 BMET001180 CC(C)C12CCC(C)(O)C1C2.O SMILES_ISOMERIC RDKit 2016.03.1 bmse001180 BMET001180 CC(C12CCC(C2C1)(C)O)C.O SMILES OpenBabel 2.3.2 bmse001180 BMET001180 CC(C12CCC(C2C1)(C)O)C.O SMILES_CANONICAL OpenBabel 2.3.2 bmse001180 BMET001180 InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2 INCHI OpenBabel 2.3.2 bmse001180 BMET001180 InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2 INCHI RDKit 2016.03.1 bmse001180 BMET001180 OC1(C)C2C(C(C)C)(C2)CC1.O SMILES RDKit 2016.03.1 bmse001180 BMET001180 PILXJZCIDZQCRA-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001180 BMET001180 PILXJZCIDZQCRA-UHFFFAOYSA-N INCHI_KEY RDKit 2016.03.1 bmse001180 BMET001180 InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2/t8-,9-,10-;/m1./s1 INCHI ALATIS 1.0 bmse001180 BMET001180 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 '4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001180 BMET001180 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 O11 O N 0 no 6.425 -4.4292 1 bmse001180 BMET001180 O30 O N 0 no 8.7917 -5.5792 2 bmse001180 BMET001180 C10 C N 0 no 5.85 -6.6042 3 bmse001180 BMET001180 C8 C N 0 no 6.5417 -5.4167 4 bmse001180 BMET001180 C9 C N 0 no 5.85 -5.0042 5 bmse001180 BMET001180 C6 C N 0 no 6.7917 -6.3167 6 bmse001180 BMET001180 C5 C N 0 no 5.1542 -6.2375 7 bmse001180 BMET001180 C7 C N 0 no 5.85 -7.4292 8 bmse001180 BMET001180 C4 C N 0 no 5.1542 -5.4167 9 bmse001180 BMET001180 C3 C N 0 no 5.4375 -4.3042 10 bmse001180 BMET001180 C1 C N 0 no 5.1542 -7.8417 11 bmse001180 BMET001180 C2 C N 0 no 6.5417 -7.8417 12 bmse001180 BMET001180 H29 H N 0 no 9.65 -5.9875 13 bmse001180 BMET001180 H31 H N 0 no 7.9292 -5.9917 14 bmse001180 BMET001180 H32 H N 0 no 7.3619480515004 -4.68025447374944 15 bmse001180 BMET001180 H28 H N 0 no 5.5057115743833 -5.68433404489755 16 bmse001180 BMET001180 H25 H N 0 no 7.72980429888095 -6.83134582425302 17 bmse001180 BMET001180 H26 H N 0 no 7.63039782766769 -5.65225590613996 18 bmse001180 BMET001180 H23 H N 0 no 4.23804200027472 -6.79026986127988 19 bmse001180 BMET001180 H24 H N 0 no 4.22243722129249 -5.71145995949428 20 bmse001180 BMET001180 H27 H N 0 no 5.84861105409351 -8.49919909851797 21 bmse001180 BMET001180 H21 H N 0 no 4.22448093034316 -4.88705629757693 22 bmse001180 BMET001180 H22 H N 0 no 4.22910034007339 -5.95437147888247 23 bmse001180 BMET001180 H19 H N 0 no 5.96422680299636 -3.37282527680571 24 bmse001180 BMET001180 H18 H N 0 no 4.36754242777287 -4.31372856934813 25 bmse001180 BMET001180 H20 H N 0 no 4.89426923076923 -3.38235384615385 26 bmse001180 BMET001180 H12 H N 0 no 4.22144000339348 -7.31743023286614 27 bmse001180 BMET001180 H14 H N 0 no 5.16654906152918 -8.91162873626207 28 bmse001180 BMET001180 H13 H N 0 no 4.23378906492266 -8.3873589691282 29 bmse001180 BMET001180 H15 H N 0 no 6.52657327562683 -8.91159307045599 30 bmse001180 BMET001180 H17 H N 0 no 7.4758179405344 -7.31985359235522 31 bmse001180 BMET001180 H16 H N 0 no 7.46069121616123 -8.3897466628112 32 bmse001180 BMET001180 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 O11 C9 no N 1 bmse001180 BMET001180 2 covalent SING O30 H29 no N 2 bmse001180 BMET001180 3 covalent SING O30 H31 no N 3 bmse001180 BMET001180 4 covalent SING C10 C8 no N 4 bmse001180 BMET001180 5 covalent SING C10 C6 no N 5 bmse001180 BMET001180 6 covalent SING C10 C5 no N 6 bmse001180 BMET001180 7 covalent SING C10 C7 no N 7 bmse001180 BMET001180 8 covalent SING C8 C9 no N 8 bmse001180 BMET001180 9 covalent SING C8 C6 no N 9 bmse001180 BMET001180 10 covalent SING C9 C4 no N 10 bmse001180 BMET001180 11 covalent SING C9 C3 no N 11 bmse001180 BMET001180 12 covalent SING C5 C4 no N 12 bmse001180 BMET001180 13 covalent SING C7 C1 no N 13 bmse001180 BMET001180 14 covalent SING C7 C2 no N 14 bmse001180 BMET001180 15 covalent SING O11 H32 no N 15 bmse001180 BMET001180 16 covalent SING C8 H28 no N 16 bmse001180 BMET001180 17 covalent SING C6 H25 no N 17 bmse001180 BMET001180 18 covalent SING C6 H26 no N 18 bmse001180 BMET001180 19 covalent SING C5 H23 no N 19 bmse001180 BMET001180 20 covalent SING C5 H24 no N 20 bmse001180 BMET001180 21 covalent SING C7 H27 no N 21 bmse001180 BMET001180 22 covalent SING C4 H21 no N 22 bmse001180 BMET001180 23 covalent SING C4 H22 no N 23 bmse001180 BMET001180 24 covalent SING C3 H19 no N 24 bmse001180 BMET001180 25 covalent SING C3 H18 no N 25 bmse001180 BMET001180 26 covalent SING C3 H20 no N 26 bmse001180 BMET001180 27 covalent SING C1 H12 no N 27 bmse001180 BMET001180 28 covalent SING C1 H14 no N 28 bmse001180 BMET001180 29 covalent SING C1 H13 no N 29 bmse001180 BMET001180 30 covalent SING C2 H15 no N 30 bmse001180 BMET001180 31 covalent SING C2 H17 no N 31 bmse001180 BMET001180 32 covalent SING C2 H16 no N 32 bmse001180 BMET001180 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_01519 . bmse001180 BMET001180 yes PubChem 24890322 cid bmse001180 BMET001180 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 bmse001180 BMET001180 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001180 _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 '4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Sabinene hydrate' '96573 Sigma-Aldrich' bmse001180 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001180 1 3 TMS . . . . . reference 0.05 % . . . bmse001180 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 bmse001180 _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 bmse001180 1 temperature 298 0.1 K bmse001180 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001180 _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 bmse001180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001180 1 'data analysis' bmse001180 1 'peak picking' bmse001180 1 processing bmse001180 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001180 _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/ bmse001180 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001180 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001180 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 bmse001180 _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 bmse001180 _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 bmse001180 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001180 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' bmse001180 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001180 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001180 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001180 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001180 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001180 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001180 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001180 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001180 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001180 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001180 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001180 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001180 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001180 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001180 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001180 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001180 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001180 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001180 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001180 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001180 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001180 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001180 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001180 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 bmse001180 _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 bmse001180 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001180 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 bmse001180 _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 bmse001180 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001180 1 3 '1D 13C' 1 $sample_1 bmse001180 1 4 '1D DEPT90' 1 $sample_1 bmse001180 1 5 '1D DEPT135' 1 $sample_1 bmse001180 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001180 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001180 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001180 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001180 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 bmse001180 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 3 1 1 1 BMET001180 C10 C 13 34.6537 1 bmse001180 1 2 4 1 1 1 BMET001180 C8 C 13 34.4006 1 bmse001180 1 3 5 1 1 1 BMET001180 C9 C 13 80.596 1 bmse001180 1 4 6 1 1 1 BMET001180 C6 C 13 13.4002 1 bmse001180 1 5 7 1 1 1 BMET001180 C5 C 13 25.8497 1 bmse001180 1 6 8 1 1 1 BMET001180 C7 C 13 32.2816 1 bmse001180 1 7 9 1 1 1 BMET001180 C4 C 13 36.6468 1 bmse001180 1 8 10 1 1 1 BMET001180 C3 C 13 24.7957 1 bmse001180 1 9 11 1 1 1 BMET001180 C1 C 13 19.9801 4 bmse001180 1 10 12 1 1 1 BMET001180 C2 C 13 20.0601 4 bmse001180 1 11 13 1 1 1 BMET001180 H29 H 1 1.0704 1 bmse001180 1 12 14 1 1 1 BMET001180 H31 H 1 0.2335 4 bmse001180 1 13 15 1 1 1 BMET001180 H32 H 1 0.4086 4 bmse001180 1 14 16 1 1 1 BMET001180 H28 H 1 1.6014 4 bmse001180 1 15 17 1 1 1 BMET001180 H25 H 1 1.8567 4 bmse001180 1 16 18 1 1 1 BMET001180 H26 H 1 1.435 1 bmse001180 1 17 19 1 1 1 BMET001180 H23 H 1 1.2774 4 bmse001180 1 18 20 1 1 1 BMET001180 H24 H 1 1.5348 4 bmse001180 1 19 21 1 1 1 BMET001180 H27 H 1 1.3023 1 bmse001180 1 20 22 1 1 1 BMET001180 H21 H 1 1.3023 1 bmse001180 1 21 23 1 1 1 BMET001180 H22 H 1 1.3023 1 bmse001180 1 22 24 1 1 1 BMET001180 H19 H 1 0.901 2 bmse001180 1 23 25 1 1 1 BMET001180 H18 H 1 0.901 2 bmse001180 1 24 26 1 1 1 BMET001180 H20 H 1 0.901 2 bmse001180 1 25 27 1 1 1 BMET001180 H12 H 1 0.9813 2 bmse001180 1 26 28 1 1 1 BMET001180 H14 H 1 0.9813 2 bmse001180 1 27 29 1 1 1 BMET001180 H13 H 1 0.9813 2 bmse001180 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 9 bmse001180 1 1 10 bmse001180 1 2 12 bmse001180 1 2 13 bmse001180 1 3 14 bmse001180 1 3 15 bmse001180 1 4 17 bmse001180 1 4 18 bmse001180 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 bmse001180 _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 bmse001180 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 bmse001180 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 1 2 bmse001180 1 3 bmse001180 1 4 bmse001180 1 5 bmse001180 1 6 bmse001180 1 7 bmse001180 1 8 bmse001180 1 9 bmse001180 1 10 bmse001180 1 11 bmse001180 1 12 bmse001180 1 13 bmse001180 1 14 bmse001180 1 15 bmse001180 1 16 bmse001180 1 17 bmse001180 1 18 bmse001180 1 19 bmse001180 1 20 bmse001180 1 21 bmse001180 1 22 bmse001180 1 23 bmse001180 1 24 bmse001180 1 25 bmse001180 1 26 bmse001180 1 27 bmse001180 1 28 bmse001180 1 29 bmse001180 1 30 bmse001180 1 31 bmse001180 1 32 bmse001180 1 33 bmse001180 1 34 bmse001180 1 35 bmse001180 1 36 bmse001180 1 37 bmse001180 1 38 bmse001180 1 39 bmse001180 1 40 bmse001180 1 41 bmse001180 1 42 bmse001180 1 43 bmse001180 1 44 bmse001180 1 45 bmse001180 1 46 bmse001180 1 47 bmse001180 1 48 bmse001180 1 49 bmse001180 1 50 bmse001180 1 51 bmse001180 1 52 bmse001180 1 53 bmse001180 1 54 bmse001180 1 55 bmse001180 1 56 bmse001180 1 57 bmse001180 1 58 bmse001180 1 59 bmse001180 1 60 bmse001180 1 61 bmse001180 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 0.25 'relative height' bmse001180 1 2 0.24 'relative height' bmse001180 1 3 0.30 'relative height' bmse001180 1 4 0.31 'relative height' bmse001180 1 5 0.53 'relative height' bmse001180 1 6 0.57 'relative height' bmse001180 1 7 0.34 'relative height' bmse001180 1 8 0.31 'relative height' bmse001180 1 9 0.32 'relative height' bmse001180 1 10 0.31 'relative height' bmse001180 1 11 0.83 'relative height' bmse001180 1 12 0.91 'relative height' bmse001180 1 13 0.69 'relative height' bmse001180 1 14 0.74 'relative height' bmse001180 1 15 0.49 'relative height' bmse001180 1 16 0.45 'relative height' bmse001180 1 17 0.59 'relative height' bmse001180 1 18 0.52 'relative height' bmse001180 1 19 0.28 'relative height' bmse001180 1 20 0.63 'relative height' bmse001180 1 21 0.88 'relative height' bmse001180 1 22 0.82 'relative height' bmse001180 1 23 0.59 'relative height' bmse001180 1 24 0.17 'relative height' bmse001180 1 25 0.17 'relative height' bmse001180 1 26 0.91 'relative height' bmse001180 1 27 15.00 'relative height' bmse001180 1 28 0.63 'relative height' bmse001180 1 29 0.56 'relative height' bmse001180 1 30 0.47 'relative height' bmse001180 1 31 0.49 'relative height' bmse001180 1 32 0.43 'relative height' bmse001180 1 33 0.42 'relative height' bmse001180 1 34 0.38 'relative height' bmse001180 1 35 0.45 'relative height' bmse001180 1 36 0.45 'relative height' bmse001180 1 37 0.47 'relative height' bmse001180 1 38 0.45 'relative height' bmse001180 1 39 0.47 'relative height' bmse001180 1 40 0.46 'relative height' bmse001180 1 41 0.47 'relative height' bmse001180 1 42 0.43 'relative height' bmse001180 1 43 7.45 'relative height' bmse001180 1 44 6.94 'relative height' bmse001180 1 45 0.22 'relative height' bmse001180 1 46 0.26 'relative height' bmse001180 1 47 7.67 'relative height' bmse001180 1 48 0.43 'relative height' bmse001180 1 49 7.21 'relative height' bmse001180 1 50 0.50 'relative height' bmse001180 1 51 0.50 'relative height' bmse001180 1 52 0.57 'relative height' bmse001180 1 53 0.57 'relative height' bmse001180 1 54 0.50 'relative height' bmse001180 1 55 0.48 'relative height' bmse001180 1 56 0.52 'relative height' bmse001180 1 57 0.50 'relative height' bmse001180 1 58 1.09 'relative height' bmse001180 1 59 1.14 'relative height' bmse001180 1 60 1.04 'relative height' bmse001180 1 61 0.93 'relative height' bmse001180 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 1.8829 bmse001180 1 2 1 1.8805 bmse001180 1 3 1 1.8661 bmse001180 1 4 1 1.8637 bmse001180 1 5 1 1.8578 bmse001180 1 6 1 1.8410 bmse001180 1 7 1 1.8351 bmse001180 1 8 1 1.8327 bmse001180 1 9 1 1.8183 bmse001180 1 10 1 1.8159 bmse001180 1 11 1 1.6203 bmse001180 1 12 1 1.6042 bmse001180 1 13 1 1.5954 bmse001180 1 14 1 1.5794 bmse001180 1 15 1 1.5572 bmse001180 1 16 1 1.5402 bmse001180 1 17 1 1.5291 bmse001180 1 18 1 1.5122 bmse001180 1 19 1 1.4626 bmse001180 1 20 1 1.4489 bmse001180 1 21 1 1.4352 bmse001180 1 22 1 1.4215 bmse001180 1 23 1 1.4080 bmse001180 1 24 1 1.3303 bmse001180 1 25 1 1.3287 bmse001180 1 26 1 1.3073 bmse001180 1 27 1 1.2999 bmse001180 1 28 1 1.2915 bmse001180 1 29 1 1.2845 bmse001180 1 30 1 1.2795 bmse001180 1 31 1 1.2684 bmse001180 1 32 1 1.2634 bmse001180 1 33 1 1.2565 bmse001180 1 34 1 1.2406 bmse001180 1 35 1 1.0775 bmse001180 1 36 1 1.0750 bmse001180 1 37 1 1.0704 bmse001180 1 38 1 1.0680 bmse001180 1 39 1 1.0606 bmse001180 1 40 1 1.0582 bmse001180 1 41 1 1.0535 bmse001180 1 42 1 1.0511 bmse001180 1 43 1 0.9849 bmse001180 1 44 1 0.9712 bmse001180 1 45 1 0.9196 bmse001180 1 46 1 0.9158 bmse001180 1 47 1 0.9060 bmse001180 1 48 1 0.9018 bmse001180 1 49 1 0.8923 bmse001180 1 50 1 0.4132 bmse001180 1 51 1 0.4111 bmse001180 1 52 1 0.4029 bmse001180 1 53 1 0.4008 bmse001180 1 54 1 0.3965 bmse001180 1 55 1 0.3944 bmse001180 1 56 1 0.3860 bmse001180 1 57 1 0.3840 bmse001180 1 58 1 0.2310 bmse001180 1 59 1 0.2238 bmse001180 1 60 1 0.2207 bmse001180 1 61 1 0.2136 bmse001180 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 bmse001180 _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' 248.61 ppm bmse001180 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 bmse001180 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 3 2 bmse001180 3 3 bmse001180 3 4 bmse001180 3 5 bmse001180 3 6 bmse001180 3 7 bmse001180 3 8 bmse001180 3 9 bmse001180 3 10 bmse001180 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 2.46 'relative height' bmse001180 3 2 4.72 'relative height' bmse001180 3 3 1.33 'relative height' bmse001180 3 4 5.82 'relative height' bmse001180 3 5 4.87 'relative height' bmse001180 3 6 5.21 'relative height' bmse001180 3 7 4.00 'relative height' bmse001180 3 8 6.46 'relative height' bmse001180 3 9 6.42 'relative height' bmse001180 3 10 6.25 'relative height' bmse001180 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 80.5960 bmse001180 3 2 1 36.6247 bmse001180 3 3 1 34.6537 bmse001180 3 4 1 34.4013 bmse001180 3 5 1 32.2008 bmse001180 3 6 1 25.8497 bmse001180 3 7 1 24.9689 bmse001180 3 8 1 20.0601 bmse001180 3 9 1 19.9766 bmse001180 3 10 1 13.3980 bmse001180 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 5 80.5960 1 3 1 1 1 BMET001180 C9 bmse001180 3 10 1 6 13.3980 1 4 1 1 1 BMET001180 C6 bmse001180 3 2 1 9 36.6247 1 7 1 1 1 BMET001180 C4 bmse001180 3 3 1 3 34.6537 1 1 1 1 1 BMET001180 C10 bmse001180 3 4 1 4 34.4013 1 2 1 1 1 BMET001180 C8 bmse001180 3 5 1 8 32.2008 1 6 1 1 1 BMET001180 C7 bmse001180 3 6 1 7 25.8497 1 5 1 1 1 BMET001180 C5 bmse001180 3 7 1 10 24.9689 1 8 1 1 1 BMET001180 C3 bmse001180 3 8 1 11 20.0601 1 9 1 1 1 BMET001180 C1 bmse001180 3 9 1 12 19.9766 1 10 1 1 1 BMET001180 C2 bmse001180 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 bmse001180 _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 bmse001180 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 bmse001180 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 4 2 bmse001180 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 9.47 'relative height' bmse001180 4 2 15.00 'relative height' bmse001180 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 34.3967 bmse001180 4 2 1 32.1989 bmse001180 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001180 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _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 bmse001180 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_topspin bmse001180 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 5 2 bmse001180 5 3 bmse001180 5 4 bmse001180 5 5 bmse001180 5 6 bmse001180 5 7 bmse001180 5 8 bmse001180 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 -6.05 'relative height' bmse001180 5 2 5.61 'relative height' bmse001180 5 3 7.79 'relative height' bmse001180 5 4 -15.00 'relative height' bmse001180 5 5 13.81 'relative height' bmse001180 5 6 12.48 'relative height' bmse001180 5 7 7.01 'relative height' bmse001180 5 8 -12.75 'relative height' bmse001180 5 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 36.6276 bmse001180 5 2 1 34.4006 bmse001180 5 3 1 32.2036 bmse001180 5 4 1 25.8516 bmse001180 5 5 1 24.9698 bmse001180 5 6 1 20.0630 bmse001180 5 7 1 19.9772 bmse001180 5 8 1 13.4002 bmse001180 5 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 bmse001180 _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 bmse001180 6 2 H 1 'Full H' 12.99 ppm bmse001180 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 bmse001180 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 6 2 bmse001180 6 3 bmse001180 6 4 bmse001180 6 5 bmse001180 6 6 bmse001180 6 7 bmse001180 6 8 bmse001180 6 9 bmse001180 6 10 bmse001180 6 11 bmse001180 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 68652.62 'absolute height' bmse001180 6 2 61740.65 'absolute height' bmse001180 6 3 78522.44 'absolute height' bmse001180 6 4 60875.88 'absolute height' bmse001180 6 5 70305.37 'absolute height' bmse001180 6 6 55302.55 'absolute height' bmse001180 6 7 381651.98 'absolute height' bmse001180 6 8 294082.50 'absolute height' bmse001180 6 9 310914.28 'absolute height' bmse001180 6 10 64988.16 'absolute height' bmse001180 6 11 62172.19 'absolute height' bmse001180 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 36.6468 bmse001180 6 1 2 1.5348 bmse001180 6 2 1 36.6318 bmse001180 6 2 2 1.2774 bmse001180 6 3 1 34.3367 bmse001180 6 3 2 1.0704 bmse001180 6 4 1 32.2816 bmse001180 6 4 2 1.4350 bmse001180 6 5 1 25.7672 bmse001180 6 5 2 1.6014 bmse001180 6 6 1 25.8095 bmse001180 6 6 2 1.8567 bmse001180 6 7 1 24.7957 bmse001180 6 7 2 1.3023 bmse001180 6 8 1 19.9801 bmse001180 6 8 2 0.9813 bmse001180 6 9 1 19.7689 bmse001180 6 9 2 0.9010 bmse001180 6 10 1 13.4750 bmse001180 6 10 2 0.2335 bmse001180 6 11 1 13.4750 bmse001180 6 11 2 0.4086 bmse001180 6 stop_ save_