data_bmse010376 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010376 _Entry.Title Simulanol _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-22 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2009-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE010376 _Entry.Details ? _Entry.BMRB_internal_directory_name Simulanol 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 Hoon Kim H. ? ? bmse010376 2 Kris Moreel K. ? ? bmse010376 3 John Ralph ? ? ? bmse010376 4 Sally Ralph ? ? ? bmse010376 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'NMR Database of Lignin and Cell Wall Model Compounds' 'United States Department of Agriculture' USDA bmse010376 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010376 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse010376 '1H chemical shifts' 20 bmse010376 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 . . 2009-11-23 2009-05-26 original Author 'Original spectra from USDA' bmse010376 2 . . 2009-11-30 2009-05-26 update BMRB 'changed spectrometer to Bruker 360' bmse010376 3 . . 2010-10-08 2009-05-26 update BMRB 'Removed empty loops for database compliance' bmse010376 4 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010376 5 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010376 6 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010376 7 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010376 8 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010376 9 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010376 10 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010376 11 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111678084 to database loop' bmse010376 12 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010376 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010376 14 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010376 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010376 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Year 2004 _Citation.Details ? 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 Sally Ralph ? A. ? bmse010376 1 2 John Ralph ? ? ? bmse010376 1 3 Larry Landucci ? L. ? bmse010376 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010376 _Assembly.ID 1 _Assembly.Name Simulanol _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Simulanol 1 $Simulanol yes native no no ? ? ? bmse010376 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Simulanol _Entity.Sf_category entity _Entity.Sf_framecode Simulanol _Entity.Entry_ID bmse010376 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Simulanol _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse010376 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 bmse010376 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Simulanol . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010376 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 bmse010376 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Simulanol . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010376 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 bmse010376 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name Simulanol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H24 O7' _Chem_comp.Formula_weight 388.41106 _Chem_comp.Formula_mono_iso_wt_nat 388.1522031251 _Chem_comp.Formula_mono_iso_wt_13C 409.2226547189 _Chem_comp.Formula_mono_iso_wt_15N 388.1522031251 _Chem_comp.Formula_mono_iso_wt_13C_15N 409.2226547189 _Chem_comp.Image_file_name bmse010376.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010376.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details 'b-5 Dimers' _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Simulanol synonym bmse010376 1 S-(8-5)-G synonym bmse010376 1 4-[3-hydroxymethyl-5-(3-hydroxy-propenyl)-7-methoxy2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol synonym bmse010376 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+ ; INCHI na na bmse010376 1 InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 INCHI ALATIS 3.003 bmse010376 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID Simulanol Beilstein bmse010376 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical COC1=C(C(=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC)O bmse010376 1 Isomeric COC1=C(C(=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC)O bmse010376 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 AOMe C ? ? ? ? 446.6160 247.0016 ? ? ? 1 bmse010376 1 C2 AOMe C ? ? ? ? 398.6160 108.4384 ? ? ? 2 bmse010376 1 C3 BOMe C ? ? ? ? 214.2352 111.5776 ? ? ? 3 bmse010376 1 C4 BB C ? ? ? ? 158.8112 207.5776 ? ? ? 4 bmse010376 1 C5 BA C ? ? ? ? 186.5232 223.5776 ? ? ? 5 bmse010376 1 C6 BG C ? ? ? ? 131.0960 223.5776 ? ? ? 6 bmse010376 1 C7 B6 C ? ? ? ? 241.9472 223.5776 ? ? ? 7 bmse010376 1 C8 B2 C ? ? ? ? 214.2352 175.5776 ? ? ? 8 bmse010376 1 C9 A2 C ? ? ? ? 366.6160 219.2896 ? ? ? 9 bmse010376 1 C10 A6 C ? ? ? ? 366.6160 163.8624 ? ? ? 10 bmse010376 1 C11 AG C ? ? ? ? 309.8800 247.7440 ? ? ? 11 bmse010376 1 C12 B1 C ? ? ? ? 214.2352 207.5776 ? ? ? 12 bmse010376 1 C13 A1 C ? ? ? ? 350.6160 191.5776 ? ? ? 13 bmse010376 1 C14 B5 C ? ? ? ? 269.6624 207.5776 ? ? ? 14 bmse010376 1 C15 AB C ? ? ? ? 299.9408 217.3280 ? ? ? 15 bmse010376 1 C16 A3 C ? ? ? ? 398.6160 219.2896 ? ? ? 16 bmse010376 1 C17 A5 C ? ? ? ? 398.6160 163.8624 ? ? ? 17 bmse010376 1 C18 B3 C ? ? ? ? 241.9472 159.5776 ? ? ? 18 bmse010376 1 C19 A4 C ? ? ? ? 414.6160 191.5776 ? ? ? 19 bmse010376 1 C20 AA C ? ? ? ? 318.6160 191.5776 ? ? ? 20 bmse010376 1 C21 B4 C ? ? ? ? 269.6624 175.5776 ? ? ? 21 bmse010376 1 O22 ? O ? ? ? ? 103.3840 207.5776 ? ? ? 22 bmse010376 1 O23 ? O ? ? ? ? 288.5104 271.5616 ? ? ? 23 bmse010376 1 O24 ? O ? ? ? ? 446.6160 191.5776 ? ? ? 24 bmse010376 1 O25 ? O ? ? ? ? 414.6160 247.0016 ? ? ? 25 bmse010376 1 O26 ? O ? ? ? ? 414.6160 136.1504 ? ? ? 26 bmse010376 1 O27 ? O ? ? ? ? 241.9472 127.5776 ? ? ? 27 bmse010376 1 O28 ? O ? ? ? ? 299.9408 165.8240 ? ? ? 28 bmse010376 1 H29 AOMe H ? ? ? ? 446.6160 227.1616 ? ? ? 29 bmse010376 1 H30 AOMe H ? ? ? ? 466.4560 247.0016 ? ? ? 30 bmse010376 1 H31 AOMe H ? ? ? ? 446.6160 266.8416 ? ? ? 31 bmse010376 1 H32 AOMe H ? ? ? ? 381.4342 118.3586 ? ? ? 32 bmse010376 1 H33 AOMe H ? ? ? ? 388.6958 91.2566 ? ? ? 33 bmse010376 1 H34 AOMe H ? ? ? ? 415.7978 98.5182 ? ? ? 34 bmse010376 1 H35 BOMe H ? ? ? ? 204.3150 128.7594 ? ? ? 35 bmse010376 1 H36 BOMe H ? ? ? ? 197.0534 101.6574 ? ? ? 36 bmse010376 1 H37 BOMe H ? ? ? ? 224.1554 94.3958 ? ? ? 37 bmse010376 1 H38 BB H ? ? ? ? 158.8117 187.7376 ? ? ? 38 bmse010376 1 H39 BA H ? ? ? ? 186.5232 243.4176 ? ? ? 39 bmse010376 1 H40 BG H ? ? ? ? 143.8484 238.7763 ? ? ? 40 bmse010376 1 H41 BG H ? ? ? ? 118.3428 238.7757 ? ? ? 41 bmse010376 1 H42 B2 H ? ? ? ? 241.9467 243.4176 ? ? ? 42 bmse010376 1 H43 B6 H ? ? ? ? 197.0532 165.6577 ? ? ? 43 bmse010376 1 H44 A2 H ? ? ? ? 356.6961 236.4716 ? ? ? 44 bmse010376 1 H45 A6 H ? ? ? ? 356.6957 146.6806 ? ? ? 45 bmse010376 1 H46 ? H ? ? ? ? 327.3818 238.3998 ? ? ? 46 bmse010376 1 H47 ? H ? ? ? ? 322.1218 263.3569 ? ? ? 47 bmse010376 1 H48 AB H ? ? ? ? 319.5404 220.4069 ? ? ? 48 bmse010376 1 H49 AA H ? ? ? ? 327.6307 209.2513 ? ? ? 49 bmse010376 1 H50 ? H ? ? ? ? 86.2019 217.4974 ? ? ? 50 bmse010376 1 H51 ? H ? ? ? ? 294.6745 290.4197 ? ? ? 51 bmse010376 1 H52 A4-OH H ? ? ? ? 456.5360 174.3957 ? ? ? 52 bmse010376 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse010376 1 C2 C2 BMRB bmse010376 1 C3 C3 BMRB bmse010376 1 C4 C4 BMRB bmse010376 1 C5 C5 BMRB bmse010376 1 C6 C6 BMRB bmse010376 1 C7 C7 BMRB bmse010376 1 C8 C8 BMRB bmse010376 1 C9 C9 BMRB bmse010376 1 C10 C10 BMRB bmse010376 1 C11 C11 BMRB bmse010376 1 C12 C12 BMRB bmse010376 1 C13 C13 BMRB bmse010376 1 C14 C14 BMRB bmse010376 1 C15 C15 BMRB bmse010376 1 C16 C16 BMRB bmse010376 1 C17 C17 BMRB bmse010376 1 C18 C18 BMRB bmse010376 1 C19 C19 BMRB bmse010376 1 C20 C20 BMRB bmse010376 1 C21 C21 BMRB bmse010376 1 O22 O22 BMRB bmse010376 1 O23 O23 BMRB bmse010376 1 O24 O24 BMRB bmse010376 1 O25 O25 BMRB bmse010376 1 O26 O26 BMRB bmse010376 1 O27 O27 BMRB bmse010376 1 O28 O28 BMRB bmse010376 1 H29 H29 BMRB bmse010376 1 H30 H30 BMRB bmse010376 1 H31 H31 BMRB bmse010376 1 H32 H32 BMRB bmse010376 1 H33 H33 BMRB bmse010376 1 H34 H34 BMRB bmse010376 1 H35 H35 BMRB bmse010376 1 H36 H36 BMRB bmse010376 1 H37 H37 BMRB bmse010376 1 H38 H38 BMRB bmse010376 1 H39 H39 BMRB bmse010376 1 H40 H40 BMRB bmse010376 1 H41 H41 BMRB bmse010376 1 H42 H42 BMRB bmse010376 1 H43 H43 BMRB bmse010376 1 H44 H44 BMRB bmse010376 1 H45 H45 BMRB bmse010376 1 H46 H46 BMRB bmse010376 1 H47 H47 BMRB bmse010376 1 H48 H48 BMRB bmse010376 1 H49 H49 BMRB bmse010376 1 H50 H50 BMRB bmse010376 1 H51 H51 BMRB bmse010376 1 H52 H52 BMRB bmse010376 1 C1 C1 ALATIS bmse010376 1 C2 C2 ALATIS bmse010376 1 C3 C3 ALATIS bmse010376 1 C4 C4 ALATIS bmse010376 1 C5 C5 ALATIS bmse010376 1 C6 C6 ALATIS bmse010376 1 C7 C7 ALATIS bmse010376 1 C8 C8 ALATIS bmse010376 1 C9 C9 ALATIS bmse010376 1 C10 C10 ALATIS bmse010376 1 C11 C11 ALATIS bmse010376 1 C12 C12 ALATIS bmse010376 1 C13 C13 ALATIS bmse010376 1 C14 C14 ALATIS bmse010376 1 C15 C15 ALATIS bmse010376 1 C16 C16 ALATIS bmse010376 1 C17 C17 ALATIS bmse010376 1 C18 C18 ALATIS bmse010376 1 C19 C19 ALATIS bmse010376 1 C20 C20 ALATIS bmse010376 1 C21 C21 ALATIS bmse010376 1 O22 O22 ALATIS bmse010376 1 O23 O23 ALATIS bmse010376 1 O24 O24 ALATIS bmse010376 1 O25 O25 ALATIS bmse010376 1 O26 O26 ALATIS bmse010376 1 O27 O27 ALATIS bmse010376 1 O28 O28 ALATIS bmse010376 1 H29 H29 ALATIS bmse010376 1 H30 H30 ALATIS bmse010376 1 H31 H31 ALATIS bmse010376 1 H32 H32 ALATIS bmse010376 1 H33 H33 ALATIS bmse010376 1 H34 H34 ALATIS bmse010376 1 H35 H35 ALATIS bmse010376 1 H36 H36 ALATIS bmse010376 1 H37 H37 ALATIS bmse010376 1 H38 H38 ALATIS bmse010376 1 H39 H39 ALATIS bmse010376 1 H40 H40 ALATIS bmse010376 1 H41 H41 ALATIS bmse010376 1 H42 H42 ALATIS bmse010376 1 H43 H43 ALATIS bmse010376 1 H44 H44 ALATIS bmse010376 1 H45 H45 ALATIS bmse010376 1 H46 H46 ALATIS bmse010376 1 H47 H47 ALATIS bmse010376 1 H48 H48 ALATIS bmse010376 1 H49 H49 ALATIS bmse010376 1 H50 H50 ALATIS bmse010376 1 H51 H51 ALATIS bmse010376 1 H52 H52 ALATIS bmse010376 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 O25 ? bmse010376 1 2 covalent SING C2 O26 ? bmse010376 1 3 covalent SING C3 O27 ? bmse010376 1 4 covalent DOUB C4 C5 ? bmse010376 1 5 covalent SING C4 C6 ? bmse010376 1 6 covalent SING C5 C12 ? bmse010376 1 7 covalent SING C6 O22 ? bmse010376 1 8 covalent DOUB C7 C12 ? bmse010376 1 9 covalent SING C7 C14 ? bmse010376 1 10 covalent SING C8 C12 ? bmse010376 1 11 covalent DOUB C8 C18 ? bmse010376 1 12 covalent DOUB C9 C13 ? bmse010376 1 13 covalent SING C9 C16 ? bmse010376 1 14 covalent SING C10 C13 ? bmse010376 1 15 covalent DOUB C10 C17 ? bmse010376 1 16 covalent SING C11 C15 ? bmse010376 1 17 covalent SING C11 O23 ? bmse010376 1 18 covalent SING C13 C20 ? bmse010376 1 19 covalent SING C14 C15 ? bmse010376 1 20 covalent DOUB C14 C21 ? bmse010376 1 21 covalent SING C15 C20 ? bmse010376 1 22 covalent DOUB C16 C19 ? bmse010376 1 23 covalent SING C16 O25 ? bmse010376 1 24 covalent SING C17 C19 ? bmse010376 1 25 covalent SING C17 O26 ? bmse010376 1 26 covalent SING C18 C21 ? bmse010376 1 27 covalent SING C18 O27 ? bmse010376 1 28 covalent SING C19 O24 ? bmse010376 1 29 covalent SING C20 O28 ? bmse010376 1 30 covalent SING C21 O28 ? bmse010376 1 31 covalent SING C1 H29 ? bmse010376 1 32 covalent SING C1 H30 ? bmse010376 1 33 covalent SING C1 H31 ? bmse010376 1 34 covalent SING C2 H32 ? bmse010376 1 35 covalent SING C2 H33 ? bmse010376 1 36 covalent SING C2 H34 ? bmse010376 1 37 covalent SING C3 H35 ? bmse010376 1 38 covalent SING C3 H36 ? bmse010376 1 39 covalent SING C3 H37 ? bmse010376 1 40 covalent SING C4 H38 ? bmse010376 1 41 covalent SING C5 H39 ? bmse010376 1 42 covalent SING C6 H40 ? bmse010376 1 43 covalent SING C6 H41 ? bmse010376 1 44 covalent SING C7 H42 ? bmse010376 1 45 covalent SING C8 H43 ? bmse010376 1 46 covalent SING C9 H44 ? bmse010376 1 47 covalent SING C10 H45 ? bmse010376 1 48 covalent SING C11 H46 ? bmse010376 1 49 covalent SING C11 H47 ? bmse010376 1 50 covalent SING C15 H48 ? bmse010376 1 51 covalent SING C20 H49 ? bmse010376 1 52 covalent SING O22 H50 ? bmse010376 1 53 covalent SING O23 H51 ? bmse010376 1 54 covalent SING O24 H52 ? bmse010376 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111678084 sid ? Simulanol ? 'matching entry' ? bmse010376 1 yes USDA_NMR_database 3063 'Compound Number' ? Simulanol ? 'matching entry' ? bmse010376 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse010376 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010376 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Simulanol 'natural abundance' 1 $Simulanol ? Solute Saturated ? ? mg/ml ? 'Hoon Kim and Kris Moreel' Simulanol n/a bmse010376 1 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010376 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 bmse010376 _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 pH n/a ? pH bmse010376 1 temperature 297 ? K bmse010376 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010376 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010376 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010376 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010376 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010376 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010376 1 2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010376 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse010376 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010376 1 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010376 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010376 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse010376 1 2 '1D 13C' 1 $sample_1 bmse010376 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010376 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.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C15 C 13 54.78 ? ? 1 ? ? ? ? ? AB ? bmse010376 1 2 ? ? 1 1 ? 1 C3 C 13 56.44 ? ? 1 ? ? ? ? ? BOMe ? bmse010376 1 3 ? ? 1 1 ? 1 C1 C 13 56.67 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 4 ? ? 1 1 ? 1 C2 C 13 56.67 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 5 ? ? 1 1 ? 1 C6 C 13 63.39 ? ? 1 ? ? ? ? ? BG ? bmse010376 1 6 ? ? 1 1 ? 1 C11 C 13 64.52 ? ? 1 ? ? ? ? ? AG ? bmse010376 1 7 ? ? 1 1 ? 1 C20 C 13 88.74 ? ? 1 ? ? ? ? ? AA ? bmse010376 1 8 ? ? 1 1 ? 1 C9 C 13 104.55 ? ? 1 ? ? ? ? ? A2 ? bmse010376 1 9 ? ? 1 1 ? 1 C10 C 13 104.55 ? ? 1 ? ? ? ? ? A6 ? bmse010376 1 10 ? ? 1 1 ? 1 C8 C 13 111.80 ? ? 1 ? ? ? ? ? B2 ? bmse010376 1 11 ? ? 1 1 ? 1 C7 C 13 116.07 ? ? 1 ? ? ? ? ? B6 ? bmse010376 1 12 ? ? 1 1 ? 1 C4 C 13 128.38 ? ? 1 ? ? ? ? ? BB ? bmse010376 1 13 ? ? 1 1 ? 1 C14 C 13 130.47 ? ? 1 ? ? ? ? ? B5 ? bmse010376 1 14 ? ? 1 1 ? 1 C5 C 13 130.52 ? ? 1 ? ? ? ? ? BA ? bmse010376 1 15 ? ? 1 1 ? 1 C12 C 13 131.95 ? ? 1 ? ? ? ? ? B1 ? bmse010376 1 16 ? ? 1 1 ? 1 C13 C 13 133.30 ? ? 1 ? ? ? ? ? A1 ? bmse010376 1 17 ? ? 1 1 ? 1 C19 C 13 136.68 ? ? 1 ? ? ? ? ? A4 ? bmse010376 1 18 ? ? 1 1 ? 1 C18 C 13 145.16 ? ? 1 ? ? ? ? ? B3 ? bmse010376 1 19 ? ? 1 1 ? 1 C16 C 13 148.74 ? ? 1 ? ? ? ? ? A3 ? bmse010376 1 20 ? ? 1 1 ? 1 C17 C 13 148.74 ? ? 1 ? ? ? ? ? A5 ? bmse010376 1 21 ? ? 1 1 ? 1 C21 C 13 148.95 ? ? 1 ? ? ? ? ? B4 ? bmse010376 1 22 ? ? 1 1 ? 1 H29 H 1 3.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 23 ? ? 1 1 ? 1 H30 H 1 3.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 24 ? ? 1 1 ? 1 H31 H 1 3.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 25 ? ? 1 1 ? 1 H32 H 1 3.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 26 ? ? 1 1 ? 1 H33 H 1 3.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 27 ? ? 1 1 ? 1 H34 H 1 3.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010376 1 28 ? ? 1 1 ? 1 H35 H 1 3.86 ? ? 1 ? ? ? ? ? BOMe ? bmse010376 1 29 ? ? 1 1 ? 1 H36 H 1 3.86 ? ? 1 ? ? ? ? ? BOMe ? bmse010376 1 30 ? ? 1 1 ? 1 H37 H 1 3.86 ? ? 1 ? ? ? ? ? BOMe ? bmse010376 1 31 ? ? 1 1 ? 1 H48 H 1 3.54 ? ? 1 ? ? ? ? ? AB ? bmse010376 1 32 ? ? 1 1 ? 1 H40 H 1 4.19 ? ? 1 ? ? ? ? ? BG ? bmse010376 1 33 ? ? 1 1 ? 1 H41 H 1 4.19 ? ? 1 ? ? ? ? ? BG ? bmse010376 1 34 ? ? 1 1 ? 1 H49 H 1 5.54 ? ? 1 ? ? ? ? ? AA ? bmse010376 1 35 ? ? 1 1 ? 1 H38 H 1 6.23 ? ? 1 ? ? ? ? ? BB ? bmse010376 1 36 ? ? 1 1 ? 1 H39 H 1 6.52 ? ? 1 ? ? ? ? ? BA ? bmse010376 1 37 ? ? 1 1 ? 1 H44 H 1 6.74 ? ? 1 ? ? ? ? ? A2 ? bmse010376 1 38 ? ? 1 1 ? 1 H45 H 1 6.74 ? ? 1 ? ? ? ? ? A6 ? bmse010376 1 39 ? ? 1 1 ? 1 H42 H 1 6.84 ? ? 1 ? ? ? ? ? B2 ? bmse010376 1 40 ? ? 1 1 ? 1 H43 H 1 6.97 ? ? 1 ? ? ? ? ? B6 ? bmse010376 1 41 ? ? 1 1 ? 1 H52 H 1 7.19 ? ? 1 ? ? ? ? ? A4-OH ? bmse010376 1 stop_ save_