data_bmse010280 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010280 _Entry.Title lignin_cw_compound_1026 _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_1026 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 ? ? bmse010280 2 Richard Helm F. ? bmse010280 3 John Ralph ? ? bmse010280 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 bmse010280 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010280 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 bmse010280 '1H chemical shifts' 6 bmse010280 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' bmse010280 2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010280 3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010280 4 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010280 5 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010280 6 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010280 7 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010280 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010280 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010280 _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. ? bmse010280 1 2 John Ralph ? ? ? bmse010280 1 3 Larry Landucci ? L. ? bmse010280 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010280 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_1026 _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_1026 1 $lignin_cw_compound_1026 yes native no no ? ? ? bmse010280 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_1026 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_1026 _Entity.Entry_ID bmse010280 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_1026 _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 bmse010280 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 bmse010280 _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_1026 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010280 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 bmse010280 _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_1026 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010280 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 bmse010280 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_1026 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(43-22(3)36)24-13-15-28(30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+ ; _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 'C33 H34 O12' _Chem_comp.Formula_weight 622.61586 _Chem_comp.Formula_mono_iso_wt_nat 622.2050265566 _Chem_comp.Formula_mono_iso_wt_13C 655.315736204 _Chem_comp.Formula_mono_iso_wt_15N 622.2050265566 _Chem_comp.Formula_mono_iso_wt_13C_15N 655.315736204 _Chem_comp.Image_file_name bmse010280.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010280.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details 'More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid' _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 ; 3-(4-acetoxy-3-methoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy) propyl] phenyl ester ; synonym bmse010280 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 bmse010280 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC bmse010280 1 Isomeric CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC bmse010280 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 ? ? ? ? 354.6743 282.0000 ? ? ? 1 bmse010280 1 C2 AcMe C ? ? ? ? 314.8383 6.0000 ? ? ? 2 bmse010280 1 C3 AcMe C ? ? ? ? 215.2437 316.5000 ? ? ? 3 bmse010280 1 C4 OMe C ? ? ? ? 275.0000 374.0000 ? ? ? 4 bmse010280 1 C5 OMe C ? ? ? ? 235.1640 75.0000 ? ? ? 5 bmse010280 1 C6 OMe C ? ? ? ? 195.3257 213.0000 ? ? ? 6 bmse010280 1 C7 B1 C ? ? ? ? 334.7563 339.5000 ? ? ? 7 bmse010280 1 C8 B6 C ? ? ? ? 334.7563 316.5000 ? ? ? 8 bmse010280 1 C9 B2 C ? ? ? ? 314.8383 351.0000 ? ? ? 9 bmse010280 1 C10 B5 C ? ? ? ? 314.8383 305.0000 ? ? ? 10 bmse010280 1 C11 C6 C ? ? ? ? 314.8383 98.0000 ? ? ? 11 bmse010280 1 C12 CA C ? ? ? ? 294.9180 132.5000 ? ? ? 12 bmse010280 1 C13 A6 C ? ? ? ? 275.0000 236.0000 ? ? ? 13 bmse010280 1 C14 C5 C ? ? ? ? 314.8383 75.0000 ? ? ? 14 bmse010280 1 C15 A5 C ? ? ? ? 275.0000 213.0000 ? ? ? 15 bmse010280 1 C16 CB C ? ? ? ? 275.0000 144.0000 ? ? ? 16 bmse010280 1 C17 C2 C ? ? ? ? 275.0000 98.0000 ? ? ? 17 bmse010280 1 C18 A2 C ? ? ? ? 235.1640 236.0000 ? ? ? 18 bmse010280 1 C19 G C ? ? ? ? 294.9180 270.5000 ? ? ? 19 bmse010280 1 C20 AcC=O C ? ? ? ? 334.7563 270.5000 ? ? ? 20 bmse010280 1 C21 AcC=O C ? ? ? ? 314.8383 29.0000 ? ? ? 21 bmse010280 1 C22 AcC=O C ? ? ? ? 235.1640 305.0000 ? ? ? 22 bmse010280 1 C23 C1 C ? ? ? ? 294.9180 109.5000 ? ? ? 23 bmse010280 1 C24 A1 C ? ? ? ? 255.0820 247.5000 ? ? ? 24 bmse010280 1 C25 B3 C ? ? ? ? 294.9180 339.5000 ? ? ? 25 bmse010280 1 C26 B4 C ? ? ? ? 294.9180 316.5000 ? ? ? 26 bmse010280 1 C27 C4 C ? ? ? ? 294.9180 63.5000 ? ? ? 27 bmse010280 1 C28 A4 C ? ? ? ? 255.0820 201.5000 ? ? ? 28 bmse010280 1 C29 C3 C ? ? ? ? 275.0000 75.0000 ? ? ? 29 bmse010280 1 C30 A3 C ? ? ? ? 235.1640 213.0000 ? ? ? 30 bmse010280 1 C31 A C ? ? ? ? 275.0000 282.0000 ? ? ? 31 bmse010280 1 C32 CG C ? ? ? ? 275.0000 167.0000 ? ? ? 32 bmse010280 1 C33 B C ? ? ? ? 255.0820 270.5000 ? ? ? 33 bmse010280 1 O34 ? O ? ? ? ? 334.7563 247.5000 ? ? ? 34 bmse010280 1 O35 ? O ? ? ? ? 334.7563 40.5000 ? ? ? 35 bmse010280 1 O36 ? O ? ? ? ? 255.0820 316.5000 ? ? ? 36 bmse010280 1 O37 ? O ? ? ? ? 294.9180 178.5000 ? ? ? 37 bmse010280 1 O38 ? O ? ? ? ? 275.0000 351.0000 ? ? ? 38 bmse010280 1 O39 ? O ? ? ? ? 255.0820 63.5000 ? ? ? 39 bmse010280 1 O40 ? O ? ? ? ? 215.2437 201.5000 ? ? ? 40 bmse010280 1 O41 ? O ? ? ? ? 314.8383 282.0000 ? ? ? 41 bmse010280 1 O42 ? O ? ? ? ? 294.9180 40.5000 ? ? ? 42 bmse010280 1 O43 ? O ? ? ? ? 235.1640 282.0000 ? ? ? 43 bmse010280 1 O44 ? O ? ? ? ? 275.0000 305.0000 ? ? ? 44 bmse010280 1 O45 ? O ? ? ? ? 255.0820 178.5000 ? ? ? 45 bmse010280 1 H46 ? H ? ? ? ? 361.8044 269.6506 ? ? ? 46 bmse010280 1 H47 ? H ? ? ? ? 367.0237 289.1302 ? ? ? 47 bmse010280 1 H48 ? H ? ? ? ? 347.5441 294.3494 ? ? ? 48 bmse010280 1 H49 ? H ? ? ? ? 300.5783 6.0000 ? ? ? 49 bmse010280 1 H50 ? H ? ? ? ? 314.8383 -8.2600 ? ? ? 50 bmse010280 1 H51 ? H ? ? ? ? 329.0983 6.0000 ? ? ? 51 bmse010280 1 H52 ? H ? ? ? ? 222.3732 328.8498 ? ? ? 52 bmse010280 1 H53 ? H ? ? ? ? 202.8939 323.6295 ? ? ? 53 bmse010280 1 H54 ? H ? ? ? ? 208.1142 304.1502 ? ? ? 54 bmse010280 1 H55 ? H ? ? ? ? 289.2600 374.0000 ? ? ? 55 bmse010280 1 H56 ? H ? ? ? ? 275.0000 388.2600 ? ? ? 56 bmse010280 1 H57 ? H ? ? ? ? 260.7400 374.0000 ? ? ? 57 bmse010280 1 H58 ? H ? ? ? ? 242.2942 87.3494 ? ? ? 58 bmse010280 1 H59 ? H ? ? ? ? 222.8146 82.1302 ? ? ? 59 bmse010280 1 H60 ? H ? ? ? ? 228.0338 62.6506 ? ? ? 60 bmse010280 1 H61 ? H ? ? ? ? 202.4559 225.3494 ? ? ? 61 bmse010280 1 H62 ? H ? ? ? ? 182.9763 220.1302 ? ? ? 62 bmse010280 1 H63 ? H ? ? ? ? 188.1955 200.6506 ? ? ? 63 bmse010280 1 H64 ? H ? ? ? ? 347.1059 346.6299 ? ? ? 64 bmse010280 1 H65 ? H ? ? ? ? 347.1059 309.3701 ? ? ? 65 bmse010280 1 H66 ? H ? ? ? ? 314.8387 365.2600 ? ? ? 66 bmse010280 1 H67 ? H ? ? ? ? 314.8387 290.7400 ? ? ? 67 bmse010280 1 H68 ? H ? ? ? ? 327.1877 105.1302 ? ? ? 68 bmse010280 1 H69 ? H ? ? ? ? 307.2676 139.6299 ? ? ? 69 bmse010280 1 H70 ? H ? ? ? ? 287.3496 243.1299 ? ? ? 70 bmse010280 1 H71 ? H ? ? ? ? 327.1877 67.8698 ? ? ? 71 bmse010280 1 H72 ? H ? ? ? ? 287.3496 205.8701 ? ? ? 72 bmse010280 1 H73 ? H ? ? ? ? 262.6504 136.8701 ? ? ? 73 bmse010280 1 H74 ? H ? ? ? ? 262.6504 105.1299 ? ? ? 74 bmse010280 1 H75 ? H ? ? ? ? 222.8144 243.1299 ? ? ? 75 bmse010280 1 H76 G1 H ? ? ? ? 285.7516 259.5764 ? ? ? 76 bmse010280 1 H77 G2 H ? ? ? ? 304.0838 259.5759 ? ? ? 77 bmse010280 1 H78 B H ? ? ? ? 262.6504 289.1299 ? ? ? 78 bmse010280 1 H79 A H ? ? ? ? 242.7324 263.3701 ? ? ? 79 bmse010280 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 bmse010280 1 C2 C2 BMRB bmse010280 1 C3 C3 BMRB bmse010280 1 C4 C4 BMRB bmse010280 1 C5 C5 BMRB bmse010280 1 C6 C6 BMRB bmse010280 1 C7 C7 BMRB bmse010280 1 C8 C8 BMRB bmse010280 1 C9 C9 BMRB bmse010280 1 C10 C10 BMRB bmse010280 1 C11 C11 BMRB bmse010280 1 C12 C12 BMRB bmse010280 1 C13 C13 BMRB bmse010280 1 C14 C14 BMRB bmse010280 1 C15 C15 BMRB bmse010280 1 C16 C16 BMRB bmse010280 1 C17 C17 BMRB bmse010280 1 C18 C18 BMRB bmse010280 1 C19 C19 BMRB bmse010280 1 C20 C20 BMRB bmse010280 1 C21 C21 BMRB bmse010280 1 C22 C22 BMRB bmse010280 1 C23 C23 BMRB bmse010280 1 C24 C24 BMRB bmse010280 1 C25 C25 BMRB bmse010280 1 C26 C26 BMRB bmse010280 1 C27 C27 BMRB bmse010280 1 C28 C28 BMRB bmse010280 1 C29 C29 BMRB bmse010280 1 C30 C30 BMRB bmse010280 1 C31 C31 BMRB bmse010280 1 C32 C32 BMRB bmse010280 1 C33 C33 BMRB bmse010280 1 O34 O34 BMRB bmse010280 1 O35 O35 BMRB bmse010280 1 O36 O36 BMRB bmse010280 1 O37 O37 BMRB bmse010280 1 O38 O38 BMRB bmse010280 1 O39 O39 BMRB bmse010280 1 O40 O40 BMRB bmse010280 1 O41 O41 BMRB bmse010280 1 O42 O42 BMRB bmse010280 1 O43 O43 BMRB bmse010280 1 O44 O44 BMRB bmse010280 1 O45 O45 BMRB bmse010280 1 H46 H46 BMRB bmse010280 1 H47 H47 BMRB bmse010280 1 H48 H48 BMRB bmse010280 1 H49 H49 BMRB bmse010280 1 H50 H50 BMRB bmse010280 1 H51 H51 BMRB bmse010280 1 H52 H52 BMRB bmse010280 1 H53 H53 BMRB bmse010280 1 H54 H54 BMRB bmse010280 1 H55 H55 BMRB bmse010280 1 H56 H56 BMRB bmse010280 1 H57 H57 BMRB bmse010280 1 H58 H58 BMRB bmse010280 1 H59 H59 BMRB bmse010280 1 H60 H60 BMRB bmse010280 1 H61 H61 BMRB bmse010280 1 H62 H62 BMRB bmse010280 1 H63 H63 BMRB bmse010280 1 H64 H64 BMRB bmse010280 1 H65 H65 BMRB bmse010280 1 H66 H66 BMRB bmse010280 1 H67 H67 BMRB bmse010280 1 H68 H68 BMRB bmse010280 1 H69 H69 BMRB bmse010280 1 H70 H70 BMRB bmse010280 1 H71 H71 BMRB bmse010280 1 H72 H72 BMRB bmse010280 1 H73 H73 BMRB bmse010280 1 H74 H74 BMRB bmse010280 1 H75 H75 BMRB bmse010280 1 H76 H76 BMRB bmse010280 1 H77 H77 BMRB bmse010280 1 H78 H78 BMRB bmse010280 1 H79 H79 BMRB bmse010280 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 C20 ? bmse010280 1 2 covalent SING C2 C21 ? bmse010280 1 3 covalent SING C3 C22 ? bmse010280 1 4 covalent SING C4 O38 ? bmse010280 1 5 covalent SING C5 O39 ? bmse010280 1 6 covalent SING C6 O40 ? bmse010280 1 7 covalent DOUB C7 C8 ? bmse010280 1 8 covalent SING C7 C9 ? bmse010280 1 9 covalent SING C8 C10 ? bmse010280 1 10 covalent DOUB C9 C25 ? bmse010280 1 11 covalent DOUB C10 C26 ? bmse010280 1 12 covalent DOUB C11 C14 ? bmse010280 1 13 covalent SING C11 C23 ? bmse010280 1 14 covalent DOUB C12 C16 ? bmse010280 1 15 covalent SING C12 C23 ? bmse010280 1 16 covalent DOUB C13 C15 ? bmse010280 1 17 covalent SING C13 C24 ? bmse010280 1 18 covalent SING C14 C27 ? bmse010280 1 19 covalent SING C15 C28 ? bmse010280 1 20 covalent SING C16 C32 ? bmse010280 1 21 covalent DOUB C17 C23 ? bmse010280 1 22 covalent SING C17 C29 ? bmse010280 1 23 covalent DOUB C18 C24 ? bmse010280 1 24 covalent SING C18 C30 ? bmse010280 1 25 covalent SING C19 C31 ? bmse010280 1 26 covalent SING C19 O41 ? bmse010280 1 27 covalent DOUB C20 O34 ? bmse010280 1 28 covalent SING C20 O41 ? bmse010280 1 29 covalent DOUB C21 O35 ? bmse010280 1 30 covalent SING C21 O42 ? bmse010280 1 31 covalent DOUB C22 O36 ? bmse010280 1 32 covalent SING C22 O43 ? bmse010280 1 33 covalent SING C24 C33 ? bmse010280 1 34 covalent SING C25 C26 ? bmse010280 1 35 covalent SING C25 O38 ? bmse010280 1 36 covalent SING C26 O44 ? bmse010280 1 37 covalent DOUB C27 C29 ? bmse010280 1 38 covalent SING C27 O42 ? bmse010280 1 39 covalent DOUB C28 C30 ? bmse010280 1 40 covalent SING C28 O45 ? bmse010280 1 41 covalent SING C29 O39 ? bmse010280 1 42 covalent SING C30 O40 ? bmse010280 1 43 covalent SING C31 C33 ? bmse010280 1 44 covalent SING C31 O44 ? bmse010280 1 45 covalent DOUB C32 O37 ? bmse010280 1 46 covalent SING C32 O45 ? bmse010280 1 47 covalent SING C33 O43 ? bmse010280 1 48 covalent SING C1 H46 ? bmse010280 1 49 covalent SING C1 H47 ? bmse010280 1 50 covalent SING C1 H48 ? bmse010280 1 51 covalent SING C2 H49 ? bmse010280 1 52 covalent SING C2 H50 ? bmse010280 1 53 covalent SING C2 H51 ? bmse010280 1 54 covalent SING C3 H52 ? bmse010280 1 55 covalent SING C3 H53 ? bmse010280 1 56 covalent SING C3 H54 ? bmse010280 1 57 covalent SING C4 H55 ? bmse010280 1 58 covalent SING C4 H56 ? bmse010280 1 59 covalent SING C4 H57 ? bmse010280 1 60 covalent SING C5 H58 ? bmse010280 1 61 covalent SING C5 H59 ? bmse010280 1 62 covalent SING C5 H60 ? bmse010280 1 63 covalent SING C6 H61 ? bmse010280 1 64 covalent SING C6 H62 ? bmse010280 1 65 covalent SING C6 H63 ? bmse010280 1 66 covalent SING C7 H64 ? bmse010280 1 67 covalent SING C8 H65 ? bmse010280 1 68 covalent SING C9 H66 ? bmse010280 1 69 covalent SING C10 H67 ? bmse010280 1 70 covalent SING C11 H68 ? bmse010280 1 71 covalent SING C12 H69 ? bmse010280 1 72 covalent SING C13 H70 ? bmse010280 1 73 covalent SING C14 H71 ? bmse010280 1 74 covalent SING C15 H72 ? bmse010280 1 75 covalent SING C16 H73 ? bmse010280 1 76 covalent SING C17 H74 ? bmse010280 1 77 covalent SING C18 H75 ? bmse010280 1 78 covalent SING C19 H76 ? bmse010280 1 79 covalent SING C19 H77 ? bmse010280 1 80 covalent SING C31 H78 ? bmse010280 1 81 covalent SING C33 H79 ? bmse010280 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 1026 'Compound Number' ? lignin_cw_compound_1026 ? 'matching entry' ? bmse010280 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 bmse010280 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010280 _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_1026 'natural abundance' 1 $lignin_cw_compound_1026 ? Solute Saturated ? ? 1 ? 'Richard F. Helm' ; 3-(4-acetoxy-3-methoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy) propyl] phenyl ester ; n/a bmse010280 1 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010280 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 bmse010280 _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 bmse010280 1 temperature 297 ? K bmse010280 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010280 _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 ? ? bmse010280 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010280 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 bmse010280 _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 bmse010280 _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 ? ? bmse010280 1 2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010280 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 bmse010280 _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 ? ? ? bmse010280 1 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010280 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 bmse010280 _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 bmse010280 1 2 '1D 13C' 1 $sample_1 bmse010280 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 ? ? bmse010280 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 20.46 ? ? 4 ? ? ? ? ? AcMe ? bmse010280 1 2 ? 1 1 1 1 1 C2 C 13 20.60 ? ? 4 ? ? ? ? ? AcMe ? bmse010280 1 3 ? 1 1 1 1 1 C3 C 13 20.86 ? ? 4 ? ? ? ? ? AcMe ? bmse010280 1 4 ? 1 1 1 1 1 C4 C 13 56.20 ? ? 4 ? ? ? ? ? OMe ? bmse010280 1 5 ? 1 1 1 1 1 C5 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010280 1 6 ? 1 1 1 1 1 C6 C 13 56.44 ? ? 4 ? ? ? ? ? OMe ? bmse010280 1 7 ? 1 1 1 1 1 C19 C 13 63.00 ? ? 1 ? ? ? ? ? G ? bmse010280 1 8 ? 1 1 1 1 1 C31 C 13 74.60 ? ? 1 ? ? ? ? ? A ? bmse010280 1 9 ? 1 1 1 1 1 C33 C 13 80.32 ? ? 1 ? ? ? ? ? B ? bmse010280 1 10 ? 1 1 1 1 1 C17 C 13 112.60 ? ? 1 ? ? ? ? ? C2 ? bmse010280 1 11 ? 1 1 1 1 1 C18 C 13 112.77 ? ? 1 ? ? ? ? ? A2 ? bmse010280 1 12 ? 1 1 1 1 1 C9 C 13 113.79 ? ? 1 ? ? ? ? ? B2 ? bmse010280 1 13 ? 1 1 1 1 1 C16 C 13 118.06 ? ? 1 ? ? ? ? ? CB ? bmse010280 1 14 ? 1 1 1 1 1 C10 C 13 119.82 ? ? 1 ? ? ? ? ? B5 ? bmse010280 1 15 ? 1 1 1 1 1 C13 C 13 120.45 ? ? 1 ? ? ? ? ? A6 ? bmse010280 1 16 ? 1 1 1 1 1 C8 C 13 121.64 ? ? 1 ? ? ? ? ? B6 ? bmse010280 1 17 ? 1 1 1 1 1 C11 C 13 122.52 ? ? 1 ? ? ? ? ? C6 ? bmse010280 1 18 ? 1 1 1 1 1 C15 C 13 123.44 ? ? 1 ? ? ? ? ? A5 ? bmse010280 1 19 ? 1 1 1 1 1 C7 C 13 124.06 ? ? 1 ? ? ? ? ? B1 ? bmse010280 1 20 ? 1 1 1 1 1 C14 C 13 124.20 ? ? 1 ? ? ? ? ? C5 ? bmse010280 1 21 ? 1 1 1 1 1 C23 C 13 134.04 ? ? 1 ? ? ? ? ? C1 ? bmse010280 1 22 ? 1 1 1 1 1 C24 C 13 136.77 ? ? 1 ? ? ? ? ? A1 ? bmse010280 1 23 ? 1 1 1 1 1 C28 C 13 140.70 ? ? 1 ? ? ? ? ? A4 ? bmse010280 1 24 ? 1 1 1 1 1 C27 C 13 142.97 ? ? 1 ? ? ? ? ? C4 ? bmse010280 1 25 ? 1 1 1 1 1 C12 C 13 146.44 ? ? 1 ? ? ? ? ? CA ? bmse010280 1 26 ? 1 1 1 1 1 C26 C 13 148.27 ? ? 1 ? ? ? ? ? B4 ? bmse010280 1 27 ? 1 1 1 1 1 C25 C 13 152.06 ? ? 1 ? ? ? ? ? B3 ? bmse010280 1 28 ? 1 1 1 1 1 C30 C 13 152.19 ? ? 1 ? ? ? ? ? A3 ? bmse010280 1 29 ? 1 1 1 1 1 C29 C 13 152.76 ? ? 1 ? ? ? ? ? C3 ? bmse010280 1 30 ? 1 1 1 1 1 C32 C 13 165.00 ? ? 1 ? ? ? ? ? CG ? bmse010280 1 31 ? 1 1 1 1 1 C20 C 13 168.80 ? ? 4 ? ? ? ? ? AcC=O ? bmse010280 1 32 ? 1 1 1 1 1 C21 C 13 169.92 ? ? 4 ? ? ? ? ? AcC=O ? bmse010280 1 33 ? 1 1 1 1 1 C22 C 13 170.76 ? ? 4 ? ? ? ? ? AcC=O ? bmse010280 1 34 ? 1 1 1 1 1 H12 H 1 7.81 ? ? 1 ? ? ? ? ? CA ? bmse010280 1 35 ? 1 1 1 1 1 H16 H 1 6.78 ? ? 1 ? ? ? ? ? CB ? bmse010280 1 36 ? 1 1 1 1 1 H79 H 1 6.10 ? ? 1 ? ? ? ? ? A ? bmse010280 1 37 ? 1 1 1 1 1 H78 H 1 4.85 ? ? 1 ? ? ? ? ? B ? bmse010280 1 38 ? 1 1 1 1 1 H76 H 1 4.39 ? ? 1 ? ? ? ? ? G1 ? bmse010280 1 39 ? 1 1 1 1 1 H77 H 1 4.24 ? ? 1 ? ? ? ? ? G2 ? bmse010280 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010280 1 1 2 bmse010280 1 1 3 bmse010280 1 2 4 bmse010280 1 2 5 bmse010280 1 2 6 bmse010280 1 3 31 bmse010280 1 3 32 bmse010280 1 3 33 bmse010280 1 stop_ save_