data_bmse010167 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010167 _Entry.Title lignin_cw_compound_253 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2011-07-19 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2011-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_253 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sally Ralph ? ? bmse010167 2 Larry Landucci L. ? bmse010167 3 John Ralph ? ? bmse010167 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 bmse010167 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010167 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 bmse010167 '1H chemical shifts' 24 bmse010167 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 . . 2011-07-19 2009-05-26 original Author 'Original spectra from USDA' bmse010167 2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010167 3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010167 4 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010167 5 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010167 6 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010167 7 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010167 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010167 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010167 _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. ? bmse010167 1 2 John Ralph ? ? ? bmse010167 1 3 Larry Landucci ? L. ? bmse010167 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010167 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_253 _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 $lignin_cw_compound_253 1 $lignin_cw_compound_253 yes native no no ? ? ? bmse010167 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_253 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_253 _Entity.Entry_ID bmse010167 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_253 _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 bmse010167 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 bmse010167 _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 $lignin_cw_compound_253 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010167 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 bmse010167 _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 $lignin_cw_compound_253 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010167 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 bmse010167 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_253 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C28H24O9/c1-18(29)35-23-11-7-21(8-12-23)27(31)34-16-4-5-20-6-15-25(26(17-20)33-3)37-28(32)22-9-13-24(14-10-22)36-19(2)30/h4-15,17H,16H2,1-3H3/b5-4+ ; _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 'C28 H24 O9' _Chem_comp.Formula_weight 504.48476 _Chem_comp.Formula_mono_iso_wt_nat 504.1420323693 _Chem_comp.Formula_mono_iso_wt_13C 532.2359678277 _Chem_comp.Formula_mono_iso_wt_15N 504.1420323693 _Chem_comp.Formula_mono_iso_wt_13C_15N 532.2359678277 _Chem_comp.Image_file_name bmse010167.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010167.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details 'Misc. Compounds' _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 Unnamed synonym bmse010167 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 'To be defined' Beilstein bmse010167 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OC(C3=CC=C(C=C3)OC(C)=O)=O)OC bmse010167 1 Isomeric CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OC(C3=CC=C(C=C3)OC(C)=O)=O)OC bmse010167 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 AcMe C ? ? ? ? 370.2633 8.5000 ? ? ? 1 bmse010167 1 C2 AcMe C ? ? ? ? 274.9989 371.5000 ? ? ? 2 bmse010167 1 C3 OMe C ? ? ? ? 179.7367 206.5000 ? ? ? 3 bmse010167 1 C4 B C ? ? ? ? 255.9469 140.5000 ? ? ? 4 bmse010167 1 C5 A C ? ? ? ? 236.8949 151.5000 ? ? ? 5 bmse010167 1 C6 A6 C ? ? ? ? 255.9469 184.5000 ? ? ? 6 bmse010167 1 C7 ? C ? ? ? ? 294.0531 52.5000 ? ? ? 7 bmse010167 1 C8 ? C ? ? ? ? 313.1051 85.5000 ? ? ? 8 bmse010167 1 C9 B2 C ? ? ? ? 274.9989 283.5000 ? ? ? 9 bmse010167 1 C10 B6 C ? ? ? ? 236.8949 283.5000 ? ? ? 10 bmse010167 1 C11 C3 C ? ? ? ? 313.1051 41.5000 ? ? ? 11 bmse010167 1 C12 C5 C ? ? ? ? 332.1571 74.5000 ? ? ? 12 bmse010167 1 C13 ? C ? ? ? ? 274.9989 305.5000 ? ? ? 13 bmse010167 1 C14 ? C ? ? ? ? 236.8949 305.5000 ? ? ? 14 bmse010167 1 C15 A5 C ? ? ? ? 255.9469 206.5000 ? ? ? 15 bmse010167 1 C16 G C ? ? ? ? 255.9469 118.5000 ? ? ? 16 bmse010167 1 C17 A2 C ? ? ? ? 217.8429 184.5000 ? ? ? 17 bmse010167 1 C18 AcC=O C ? ? ? ? 351.2091 19.5000 ? ? ? 18 bmse010167 1 C19 AcC=O C ? ? ? ? 274.9989 349.5000 ? ? ? 19 bmse010167 1 C20 A1 C ? ? ? ? 236.8949 173.5000 ? ? ? 20 bmse010167 1 C21 C1 C ? ? ? ? 294.0531 74.5000 ? ? ? 21 bmse010167 1 C22 B1 C ? ? ? ? 255.9469 272.5000 ? ? ? 22 bmse010167 1 C23 C4 C ? ? ? ? 332.1571 52.5000 ? ? ? 23 bmse010167 1 C24 B4 C ? ? ? ? 255.9469 316.5000 ? ? ? 24 bmse010167 1 C25 A4 C ? ? ? ? 236.8949 217.5000 ? ? ? 25 bmse010167 1 C26 A3 C ? ? ? ? 217.8429 206.5000 ? ? ? 26 bmse010167 1 C27 CA C ? ? ? ? 274.9989 85.5000 ? ? ? 27 bmse010167 1 C28 BA C ? ? ? ? 255.9469 250.5000 ? ? ? 28 bmse010167 1 O29 ? O ? ? ? ? 332.1571 8.5000 ? ? ? 29 bmse010167 1 O30 ? O ? ? ? ? 294.0531 338.5000 ? ? ? 30 bmse010167 1 O31 ? O ? ? ? ? 255.9469 74.5000 ? ? ? 31 bmse010167 1 O32 ? O ? ? ? ? 274.9989 239.5000 ? ? ? 32 bmse010167 1 O33 ? O ? ? ? ? 198.7887 217.5000 ? ? ? 33 bmse010167 1 O34 ? O ? ? ? ? 274.9989 107.5000 ? ? ? 34 bmse010167 1 O35 ? O ? ? ? ? 351.2091 41.5000 ? ? ? 35 bmse010167 1 O36 ? O ? ? ? ? 255.9469 338.5000 ? ? ? 36 bmse010167 1 O37 ? O ? ? ? ? 236.8949 239.5000 ? ? ? 37 bmse010167 1 H38 AcMe H ? ? ? ? 363.4438 -3.3128 ? ? ? 38 bmse010167 1 H39 AcMe H ? ? ? ? 382.0761 1.6804 ? ? ? 39 bmse010167 1 H40 AcMe H ? ? ? ? 377.0829 20.3128 ? ? ? 40 bmse010167 1 H41 AcMe H ? ? ? ? 288.6389 371.5000 ? ? ? 41 bmse010167 1 H42 AcMe H ? ? ? ? 274.9989 385.1400 ? ? ? 42 bmse010167 1 H43 AcMe H ? ? ? ? 261.3589 371.5000 ? ? ? 43 bmse010167 1 H44 OMe H ? ? ? ? 172.9165 218.3125 ? ? ? 44 bmse010167 1 H45 OMe H ? ? ? ? 167.9242 199.6799 ? ? ? 45 bmse010167 1 H46 OMe H ? ? ? ? 186.5568 194.6875 ? ? ? 46 bmse010167 1 H47 B H ? ? ? ? 267.7595 147.3199 ? ? ? 47 bmse010167 1 H48 A H ? ? ? ? 225.0823 144.6801 ? ? ? 48 bmse010167 1 H49 A6 H ? ? ? ? 267.7595 177.6801 ? ? ? 49 bmse010167 1 H50 C2 H ? ? ? ? 282.2405 45.6801 ? ? ? 50 bmse010167 1 H51 C6 H ? ? ? ? 313.1051 99.1400 ? ? ? 51 bmse010167 1 H52 B2 H ? ? ? ? 286.8115 276.6801 ? ? ? 52 bmse010167 1 H53 B6 H ? ? ? ? 225.0823 276.6801 ? ? ? 53 bmse010167 1 H54 C3 H ? ? ? ? 313.1051 27.8600 ? ? ? 54 bmse010167 1 H55 C5 H ? ? ? ? 343.9697 81.3199 ? ? ? 55 bmse010167 1 H56 B3 H ? ? ? ? 286.8115 312.3199 ? ? ? 56 bmse010167 1 H57 B5 H ? ? ? ? 225.0823 312.3199 ? ? ? 57 bmse010167 1 H58 A5 H ? ? ? ? 267.7595 213.3199 ? ? ? 58 bmse010167 1 H59 G H ? ? ? ? 242.5141 120.8686 ? ? ? 59 bmse010167 1 H60 G H ? ? ? ? 251.2816 105.6826 ? ? ? 60 bmse010167 1 H61 A2 H ? ? ? ? 206.0303 177.6801 ? ? ? 61 bmse010167 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 bmse010167 1 C2 C2 BMRB bmse010167 1 C3 C3 BMRB bmse010167 1 C4 C4 BMRB bmse010167 1 C5 C5 BMRB bmse010167 1 C6 C6 BMRB bmse010167 1 C7 C7 BMRB bmse010167 1 C8 C8 BMRB bmse010167 1 C9 C9 BMRB bmse010167 1 C10 C10 BMRB bmse010167 1 C11 C11 BMRB bmse010167 1 C12 C12 BMRB bmse010167 1 C13 C13 BMRB bmse010167 1 C14 C14 BMRB bmse010167 1 C15 C15 BMRB bmse010167 1 C16 C16 BMRB bmse010167 1 C17 C17 BMRB bmse010167 1 C18 C18 BMRB bmse010167 1 C19 C19 BMRB bmse010167 1 C20 C20 BMRB bmse010167 1 C21 C21 BMRB bmse010167 1 C22 C22 BMRB bmse010167 1 C23 C23 BMRB bmse010167 1 C24 C24 BMRB bmse010167 1 C25 C25 BMRB bmse010167 1 C26 C26 BMRB bmse010167 1 C27 C27 BMRB bmse010167 1 C28 C28 BMRB bmse010167 1 O29 O29 BMRB bmse010167 1 O30 O30 BMRB bmse010167 1 O31 O31 BMRB bmse010167 1 O32 O32 BMRB bmse010167 1 O33 O33 BMRB bmse010167 1 O34 O34 BMRB bmse010167 1 O35 O35 BMRB bmse010167 1 O36 O36 BMRB bmse010167 1 O37 O37 BMRB bmse010167 1 H38 H38 BMRB bmse010167 1 H39 H39 BMRB bmse010167 1 H40 H40 BMRB bmse010167 1 H41 H41 BMRB bmse010167 1 H42 H42 BMRB bmse010167 1 H43 H43 BMRB bmse010167 1 H44 H44 BMRB bmse010167 1 H45 H45 BMRB bmse010167 1 H46 H46 BMRB bmse010167 1 H47 H47 BMRB bmse010167 1 H48 H48 BMRB bmse010167 1 H49 H49 BMRB bmse010167 1 H50 H50 BMRB bmse010167 1 H51 H51 BMRB bmse010167 1 H52 H52 BMRB bmse010167 1 H53 H53 BMRB bmse010167 1 H54 H54 BMRB bmse010167 1 H55 H55 BMRB bmse010167 1 H56 H56 BMRB bmse010167 1 H57 H57 BMRB bmse010167 1 H58 H58 BMRB bmse010167 1 H59 H59 BMRB bmse010167 1 H60 H60 BMRB bmse010167 1 H61 H61 BMRB bmse010167 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 C18 ? bmse010167 1 2 covalent SING C2 C19 ? bmse010167 1 3 covalent SING C3 O33 ? bmse010167 1 4 covalent DOUB C4 C5 ? bmse010167 1 5 covalent SING C4 C16 ? bmse010167 1 6 covalent SING C5 C20 ? bmse010167 1 7 covalent DOUB C6 C15 ? bmse010167 1 8 covalent SING C6 C20 ? bmse010167 1 9 covalent SING C7 C11 ? bmse010167 1 10 covalent DOUB C7 C21 ? bmse010167 1 11 covalent DOUB C8 C12 ? bmse010167 1 12 covalent SING C8 C21 ? bmse010167 1 13 covalent SING C9 C13 ? bmse010167 1 14 covalent DOUB C9 C22 ? bmse010167 1 15 covalent DOUB C10 C14 ? bmse010167 1 16 covalent SING C10 C22 ? bmse010167 1 17 covalent DOUB C11 C23 ? bmse010167 1 18 covalent SING C12 C23 ? bmse010167 1 19 covalent DOUB C13 C24 ? bmse010167 1 20 covalent SING C14 C24 ? bmse010167 1 21 covalent SING C15 C25 ? bmse010167 1 22 covalent SING C16 O34 ? bmse010167 1 23 covalent DOUB C17 C20 ? bmse010167 1 24 covalent SING C17 C26 ? bmse010167 1 25 covalent DOUB C18 O29 ? bmse010167 1 26 covalent SING C18 O35 ? bmse010167 1 27 covalent DOUB C19 O30 ? bmse010167 1 28 covalent SING C19 O36 ? bmse010167 1 29 covalent SING C21 C27 ? bmse010167 1 30 covalent SING C22 C28 ? bmse010167 1 31 covalent SING C23 O35 ? bmse010167 1 32 covalent SING C24 O36 ? bmse010167 1 33 covalent DOUB C25 C26 ? bmse010167 1 34 covalent SING C25 O37 ? bmse010167 1 35 covalent SING C26 O33 ? bmse010167 1 36 covalent DOUB C27 O31 ? bmse010167 1 37 covalent SING C27 O34 ? bmse010167 1 38 covalent DOUB C28 O32 ? bmse010167 1 39 covalent SING C28 O37 ? bmse010167 1 40 covalent SING C1 H38 ? bmse010167 1 41 covalent SING C1 H39 ? bmse010167 1 42 covalent SING C1 H40 ? bmse010167 1 43 covalent SING C2 H41 ? bmse010167 1 44 covalent SING C2 H42 ? bmse010167 1 45 covalent SING C2 H43 ? bmse010167 1 46 covalent SING C3 H44 ? bmse010167 1 47 covalent SING C3 H45 ? bmse010167 1 48 covalent SING C3 H46 ? bmse010167 1 49 covalent SING C4 H47 ? bmse010167 1 50 covalent SING C5 H48 ? bmse010167 1 51 covalent SING C6 H49 ? bmse010167 1 52 covalent SING C7 H50 ? bmse010167 1 53 covalent SING C8 H51 ? bmse010167 1 54 covalent SING C9 H52 ? bmse010167 1 55 covalent SING C10 H53 ? bmse010167 1 56 covalent SING C11 H54 ? bmse010167 1 57 covalent SING C12 H55 ? bmse010167 1 58 covalent SING C13 H56 ? bmse010167 1 59 covalent SING C14 H57 ? bmse010167 1 60 covalent SING C15 H58 ? bmse010167 1 61 covalent SING C16 H59 ? bmse010167 1 62 covalent SING C16 H60 ? bmse010167 1 63 covalent SING C17 H61 ? bmse010167 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 yes USDA_NMR_database 253 'Compound Number' ? lignin_cw_compound_253 ? 'matching entry' ? bmse010167 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 bmse010167 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010167 _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 lignin_cw_compound_253 'natural abundance' 1 $lignin_cw_compound_253 ? Solute Saturated ? ? 1 ? 'Larry L. Landucci' lignin_cw_compound_253 n/a bmse010167 1 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010167 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 bmse010167 _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 bmse010167 1 temperature 297 ? K bmse010167 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010167 _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 ? ? bmse010167 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010167 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010167 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010167 _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_250 ? ? bmse010167 1 2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010167 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 bmse010167 _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 ? ? ? bmse010167 1 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010167 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 bmse010167 _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 bmse010167 1 2 '1D 13C' 1 $sample_1 bmse010167 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 ? ? bmse010167 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 1 1 C1 C 13 20.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010167 1 2 ? 1 1 1 1 1 C2 C 13 20.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010167 1 3 ? 1 1 1 1 1 C3 C 13 56.30 ? ? 1 ? ? ? ? ? OMe ? bmse010167 1 4 ? 1 1 1 1 1 C16 C 13 66.01 ? ? 1 ? ? ? ? ? G ? bmse010167 1 5 ? 1 1 1 1 1 C17 C 13 111.31 ? ? 1 ? ? ? ? ? A2 ? bmse010167 1 6 ? 1 1 1 1 1 C6 C 13 120.16 ? ? 1 ? ? ? ? ? A6 ? bmse010167 1 7 ? 1 1 1 1 1 C11 C 13 122.93 ? ? 1 ? ? ? ? ? C3 ? bmse010167 1 8 ? 1 1 1 1 1 C12 C 13 122.93 ? ? 1 ? ? ? ? ? C5 ? bmse010167 1 9 ? 1 1 1 1 1 C56 C 13 123.16 ? ? 1 ? ? ? ? ? B3 ? bmse010167 1 10 ? 1 1 1 1 1 C57 C 13 123.16 ? ? 1 ? ? ? ? ? B5 ? bmse010167 1 11 ? 1 1 1 1 1 C15 C 13 123.95 ? ? 1 ? ? ? ? ? A5 ? bmse010167 1 12 ? 1 1 1 1 1 C4 C 13 124.89 ? ? 1 ? ? ? ? ? B ? bmse010167 1 13 ? 1 1 1 1 1 C22 C 13 127.72 ? ? 1 ? ? ? ? ? B1 ? bmse010167 1 14 ? 1 1 1 1 1 C21 C 13 128.57 ? ? 1 ? ? ? ? ? C1 ? bmse010167 1 15 ? 1 1 1 1 1 C50 C 13 131.77 ? ? 1 ? ? ? ? ? C2 ? bmse010167 1 16 ? 1 1 1 1 1 C51 C 13 131.77 ? ? 1 ? ? ? ? ? C6 ? bmse010167 1 17 ? 1 1 1 1 1 C9 C 13 132.34 ? ? 1 ? ? ? ? ? B2 ? bmse010167 1 18 ? 1 1 1 1 1 C10 C 13 132.34 ? ? 1 ? ? ? ? ? B6 ? bmse010167 1 19 ? 1 1 1 1 1 C5 C 13 134.01 ? ? 1 ? ? ? ? ? A ? bmse010167 1 20 ? 1 1 1 1 1 C20 C 13 136.55 ? ? 1 ? ? ? ? ? A1 ? bmse010167 1 21 ? 1 1 1 1 1 C25 C 13 140.81 ? ? 1 ? ? ? ? ? A4 ? bmse010167 1 22 ? 1 1 1 1 1 C26 C 13 152.54 ? ? 1 ? ? ? ? ? A3 ? bmse010167 1 23 ? 1 1 1 1 1 C23 C 13 155.72 ? ? 1 ? ? ? ? ? C4 ? bmse010167 1 24 ? 1 1 1 1 1 C24 C 13 156.13 ? ? 1 ? ? ? ? ? B4 ? bmse010167 1 25 ? 1 1 1 1 1 C28 C 13 164.23 ? ? 1 ? ? ? ? ? BA ? bmse010167 1 26 ? 1 1 1 1 1 C27 C 13 165.84 ? ? 1 ? ? ? ? ? CA ? bmse010167 1 27 ? 1 1 1 1 1 C18 C 13 169.29 ? ? 1 ? ? ? ? ? AcC=O ? bmse010167 1 28 ? 1 1 1 1 1 C19 C 13 169.29 ? ? 1 ? ? ? ? ? AcC=O ? bmse010167 1 29 ? 1 1 1 1 1 H38 H 1 2.29 ? ? 1 4 ? ? ? ? AcMe ? bmse010167 1 30 ? 1 1 1 1 1 H39 H 1 2.29 ? ? 1 4 ? ? ? ? AcMe ? bmse010167 1 31 ? 1 1 1 1 1 H40 H 1 2.29 ? ? 1 4 ? ? ? ? AcMe ? bmse010167 1 32 ? 1 1 1 1 1 H41 H 1 2.31 ? ? 1 4 ? ? ? ? AcMe ? bmse010167 1 33 ? 1 1 1 1 1 H42 H 1 2.31 ? ? 1 4 ? ? ? ? AcMe ? bmse010167 1 34 ? 1 1 1 1 1 H43 H 1 2.31 ? ? 1 4 ? ? ? ? AcMe ? bmse010167 1 35 ? 1 1 1 1 1 H44 H 1 3.84 ? ? 1 ? ? ? ? ? OMe ? bmse010167 1 36 ? 1 1 1 1 1 H45 H 1 3.84 ? ? 1 ? ? ? ? ? OMe ? bmse010167 1 37 ? 1 1 1 1 1 H46 H 1 3.84 ? ? 1 ? ? ? ? ? OMe ? bmse010167 1 38 ? 1 1 1 1 1 H59 H 1 5.00 ? ? 1 ? ? ? ? ? G ? bmse010167 1 39 ? 1 1 1 1 1 H60 H 1 5.00 ? ? 1 ? ? ? ? ? G ? bmse010167 1 40 ? 1 1 1 1 1 H47 H 1 6.55 ? ? 1 ? ? ? ? ? B ? bmse010167 1 41 ? 1 1 1 1 1 H48 H 1 6.85 ? ? 1 ? ? ? ? ? A ? bmse010167 1 42 ? 1 1 1 1 1 H49 H 1 7.13 ? ? 1 ? ? ? ? ? A6 ? bmse010167 1 43 ? 1 1 1 1 1 H58 H 1 7.20 ? ? 1 ? ? ? ? ? A5 ? bmse010167 1 44 ? 1 1 1 1 1 H54 H 1 7.28 ? ? 1 ? ? ? ? ? C3 ? bmse010167 1 45 ? 1 1 1 1 1 H55 H 1 7.28 ? ? 1 ? ? ? ? ? C5 ? bmse010167 1 46 ? 1 1 1 1 1 H61 H 1 7.33 ? ? 1 ? ? ? ? ? A2 ? bmse010167 1 47 ? 1 1 1 1 1 H56 H 1 7.35 ? ? 1 ? ? ? ? ? B3 ? bmse010167 1 48 ? 1 1 1 1 1 H57 H 1 7.35 ? ? 1 ? ? ? ? ? B5 ? bmse010167 1 49 ? 1 1 1 1 1 H50 H 1 8.11 ? ? 1 ? ? ? ? ? C2 ? bmse010167 1 50 ? 1 1 1 1 1 H51 H 1 8.11 ? ? 1 ? ? ? ? ? C6 ? bmse010167 1 51 ? 1 1 1 1 1 H52 H 1 8.21 ? ? 1 ? ? ? ? ? B2 ? bmse010167 1 52 ? 1 1 1 1 1 H53 H 1 8.21 ? ? 1 ? ? ? ? ? B6 ? bmse010167 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 29 bmse010167 1 1 30 bmse010167 1 1 31 bmse010167 1 1 32 bmse010167 1 1 33 bmse010167 1 1 34 bmse010167 1 stop_ save_