data_bmse010517 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010517 _Entry.Title lignin_cw_compound_3012 _Entry.Version_type original _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2013-01-17 _Entry.Original_release_date 2013-01-17 _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_3012 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 John Ralph ? ? bmse010517 2 Sally Ralph ? ? bmse010517 3 Liming Zhang ? ? bmse010517 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 bmse010517 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010517 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 20 bmse010517 "1H chemical shifts" 0 bmse010517 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-01-17 2009-05-26 original BMRB "Original spectra from MMC" bmse010517 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010517 _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. ? bmse010517 1 2 John Ralph ? ? ? bmse010517 1 3 Larry Landucci ? L. ? bmse010517 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010517 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_3012 _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_3012 1 $lignin_cw_compound_3012 yes native no no ? ? ? bmse010517 1 stop_ save_ save_lignin_cw_compound_3012 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_3012 _Entity.Entry_ID bmse010517 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_3012 _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 bmse010517 1 stop_ save_ 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 bmse010517 _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_3012 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010517 1 stop_ save_ 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 bmse010517 _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_3012 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010517 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010517 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name lignin_cw_compound_3012 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010517 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3 ; _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 'C37 H40 O14' _Chem_comp.Formula_weight 708.7051 _Chem_comp.Formula_mono_iso_wt_nat 708.2418059934 _Chem_comp.Formula_mono_iso_wt_13C 745.365934992 _Chem_comp.Formula_mono_iso_wt_15N 708.2418059934 _Chem_comp.Formula_mono_iso_wt_13C_15N 745.365934992 _Chem_comp.Image_file_name standards/lignin_cw_compound_3012/lit/jr_3012.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/lignin_cw_compound_3012/lit/jr_3012.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _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 ; Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-{4-[1,3-diacetoxy-2-(4-acetoxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy} ; synonym bmse010517 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 ; Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-{4-[1,3-diacetoxy-2-(4-acetoxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy} ; Beilstein bmse010517 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(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC(C)=O)OC)C4COC(C)=O)OC(C)=O ; bmse010517 1 Isomeric ; CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC(C)=O)OC)C4COC(C)=O)OC(C)=O ; bmse010517 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.Entry_ID _Chem_comp_atom.Comp_ID C1 ? C ? ? ? ? 120.9536 82.8896 ? ? ? bmse010517 1 C2 ? C ? ? ? ? 347.3312 279.8912 ? ? ? bmse010517 1 C3 ? C ? ? ? ? 37.8144 290.8896 ? ? ? bmse010517 1 C4 ? C ? ? ? ? 512.1856 135.1776 ? ? ? bmse010517 1 C5 ? C ? ? ? ? 231.8048 274.8896 ? ? ? bmse010517 1 C6 ? C ? ? ? ? 37.8144 194.8896 ? ? ? bmse010517 1 C7 ? C ? ? ? ? 464.1856 218.3168 ? ? ? bmse010517 1 C8 ? C ? ? ? ? 231.8048 82.8896 ? ? ? bmse010517 1 C9 ? C ? ? ? ? 148.6656 226.8896 ? ? ? bmse010517 1 C10 ? C ? ? ? ? 384.1856 135.1776 ? ? ? bmse010517 1 C11 ? C ? ? ? ? 120.9536 242.8896 ? ? ? bmse010517 1 C12 ? C ? ? ? ? 416.1856 135.1776 ? ? ? bmse010517 1 C13 ? C ? ? ? ? 259.5168 194.8896 ? ? ? bmse010517 1 C14 ? C ? ? ? ? 120.9536 178.8896 ? ? ? bmse010517 1 C15 ? C ? ? ? ? 384.1856 190.6016 ? ? ? bmse010517 1 C16 ? C ? ? ? ? 231.8048 146.8896 ? ? ? bmse010517 1 C17 ? C ? ? ? ? 176.3776 146.8896 ? ? ? bmse010517 1 C18 ? C ? ? ? ? 327.4496 219.0592 ? ? ? bmse010517 1 C19 ? C ? ? ? ? 148.6656 98.8896 ? ? ? bmse010517 1 C20 ? C ? ? ? ? 316.0192 273.2928 ? ? ? bmse010517 1 C21 ? C ? ? ? ? 65.5264 274.8896 ? ? ? bmse010517 1 C22 ? C ? ? ? ? 480.1856 135.1776 ? ? ? bmse010517 1 C23 ? C ? ? ? ? 231.8048 242.8896 ? ? ? bmse010517 1 C24 ? C ? ? ? ? 148.6656 194.8896 ? ? ? bmse010517 1 C25 ? C ? ? ? ? 368.1856 162.8896 ? ? ? bmse010517 1 C26 ? C ? ? ? ? 231.8048 178.8896 ? ? ? bmse010517 1 C27 ? C ? ? ? ? 287.2288 178.8896 ? ? ? bmse010517 1 C28 ? C ? ? ? ? 176.3776 178.8896 ? ? ? bmse010517 1 C29 ? C ? ? ? ? 317.5072 188.6400 ? ? ? bmse010517 1 C30 ? C ? ? ? ? 93.2416 226.8896 ? ? ? bmse010517 1 C31 ? C ? ? ? ? 432.1856 162.8896 ? ? ? bmse010517 1 C32 ? C ? ? ? ? 93.2416 194.8896 ? ? ? bmse010517 1 C33 ? C ? ? ? ? 416.1856 190.6016 ? ? ? bmse010517 1 C34 ? C ? ? ? ? 259.5168 130.8896 ? ? ? bmse010517 1 C35 ? C ? ? ? ? 336.1856 162.8896 ? ? ? bmse010517 1 C36 ? C ? ? ? ? 204.0928 194.8896 ? ? ? bmse010517 1 C37 ? C ? ? ? ? 287.2288 146.8896 ? ? ? bmse010517 1 O38 ? O ? ? ? ? 176.3776 82.8896 ? ? ? bmse010517 1 O39 ? O ? ? ? ? 294.6496 297.1104 ? ? ? bmse010517 1 O40 ? O ? ? ? ? 93.2416 290.8896 ? ? ? bmse010517 1 O41 ? O ? ? ? ? 464.1856 107.4656 ? ? ? bmse010517 1 O42 ? O ? ? ? ? 259.5168 226.8896 ? ? ? bmse010517 1 O43 ? O ? ? ? ? 65.5264 178.8896 ? ? ? bmse010517 1 O44 ? O ? ? ? ? 432.1856 218.3168 ? ? ? bmse010517 1 O45 ? O ? ? ? ? 259.5168 98.8896 ? ? ? bmse010517 1 O46 ? O ? ? ? ? 148.6656 130.8896 ? ? ? bmse010517 1 O47 ? O ? ? ? ? 306.0800 242.8768 ? ? ? bmse010517 1 O48 ? O ? ? ? ? 65.5264 242.8896 ? ? ? bmse010517 1 O49 ? O ? ? ? ? 464.1856 162.8896 ? ? ? bmse010517 1 O50 ? O ? ? ? ? 204.0928 226.8896 ? ? ? bmse010517 1 O51 ? O ? ? ? ? 317.5072 137.1392 ? ? ? bmse010517 1 H52 ? H ? ? ? ? 111.0334 100.0714 ? ? ? bmse010517 1 H53 ? H ? ? ? ? 103.7718 72.9694 ? ? ? bmse010517 1 H54 ? H ? ? ? ? 130.8738 65.7078 ? ? ? bmse010517 1 H55 ? H ? ? ? ? 351.4223 260.4776 ? ? ? bmse010517 1 H56 ? H ? ? ? ? 366.7448 283.9823 ? ? ? bmse010517 1 H57 ? H ? ? ? ? 343.2401 299.3048 ? ? ? bmse010517 1 H58 ? H ? ? ? ? 47.7346 308.0714 ? ? ? bmse010517 1 H59 ? H ? ? ? ? 20.6326 300.8098 ? ? ? bmse010517 1 H60 ? H ? ? ? ? 27.8942 273.7078 ? ? ? bmse010517 1 H61 ? H ? ? ? ? 512.1856 115.3376 ? ? ? bmse010517 1 H62 ? H ? ? ? ? 532.0256 135.1776 ? ? ? bmse010517 1 H63 ? H ? ? ? ? 512.1856 155.0176 ? ? ? bmse010517 1 H64 ? H ? ? ? ? 251.6448 274.8896 ? ? ? bmse010517 1 H65 ? H ? ? ? ? 231.8048 294.7296 ? ? ? bmse010517 1 H66 ? H ? ? ? ? 211.9648 274.8896 ? ? ? bmse010517 1 H67 ? H ? ? ? ? 47.7346 212.0714 ? ? ? bmse010517 1 H68 ? H ? ? ? ? 20.6326 204.8098 ? ? ? bmse010517 1 H69 ? H ? ? ? ? 27.8942 177.7078 ? ? ? bmse010517 1 H70 ? H ? ? ? ? 464.1856 198.4768 ? ? ? bmse010517 1 H71 ? H ? ? ? ? 484.0256 218.3168 ? ? ? bmse010517 1 H72 ? H ? ? ? ? 464.1856 238.1568 ? ? ? bmse010517 1 H73 ? H ? ? ? ? 221.8846 100.0714 ? ? ? bmse010517 1 H74 ? H ? ? ? ? 214.6230 72.9694 ? ? ? bmse010517 1 H75 ? H ? ? ? ? 241.7250 65.7078 ? ? ? bmse010517 1 H76 ? H ? ? ? ? 165.8476 236.8095 ? ? ? bmse010517 1 H77 ? H ? ? ? ? 374.2657 117.9956 ? ? ? bmse010517 1 H78 ? H ? ? ? ? 120.9536 262.7296 ? ? ? bmse010517 1 H79 ? H ? ? ? ? 426.1055 117.9956 ? ? ? bmse010517 1 H80 ? H ? ? ? ? 259.5168 214.7296 ? ? ? bmse010517 1 H81 ? H ? ? ? ? 120.9536 159.0496 ? ? ? bmse010517 1 H82 ? H ? ? ? ? 374.2657 207.7836 ? ? ? bmse010517 1 H83 ? H ? ? ? ? 214.6228 136.9697 ? ? ? bmse010517 1 H84 ? H ? ? ? ? 183.1634 128.2462 ? ? ? bmse010517 1 H85 ? H ? ? ? ? 195.9162 150.3349 ? ? ? bmse010517 1 H86 ? H ? ? ? ? 344.9510 209.7143 ? ? ? bmse010517 1 H87 ? H ? ? ? ? 339.6917 234.6719 ? ? ? bmse010517 1 H88 ? H ? ? ? ? 159.1956 168.9697 ? ? ? bmse010517 1 H89 ? H ? ? ? ? 303.5088 202.6996 ? ? ? bmse010517 1 H90 ? H ? ? ? ? 345.1996 145.2155 ? ? ? bmse010517 1 H91 ? H ? ? ? ? 221.2748 204.8095 ? ? ? bmse010517 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 ? bmse010517 1 C2 C2 ? bmse010517 1 C3 C3 ? bmse010517 1 C4 C4 ? bmse010517 1 C5 C5 ? bmse010517 1 C6 C6 ? bmse010517 1 C7 C7 ? bmse010517 1 C8 C8 ? bmse010517 1 C9 C9 ? bmse010517 1 C10 C10 ? bmse010517 1 C11 C11 ? bmse010517 1 C12 C12 ? bmse010517 1 C13 C13 ? bmse010517 1 C14 C14 ? bmse010517 1 C15 C15 ? bmse010517 1 C16 C16 ? bmse010517 1 C17 C17 ? bmse010517 1 C18 C18 ? bmse010517 1 C19 C19 ? bmse010517 1 C20 C20 ? bmse010517 1 C21 C21 ? bmse010517 1 C22 C22 ? bmse010517 1 C23 C23 ? bmse010517 1 C24 C24 ? bmse010517 1 C25 C25 ? bmse010517 1 C26 C26 ? bmse010517 1 C27 C27 ? bmse010517 1 C28 C28 ? bmse010517 1 C29 C29 ? bmse010517 1 C30 C30 ? bmse010517 1 C31 C31 ? bmse010517 1 C32 C32 ? bmse010517 1 C33 C33 ? bmse010517 1 C34 C34 ? bmse010517 1 C35 C35 ? bmse010517 1 C36 C36 ? bmse010517 1 C37 C37 ? bmse010517 1 O38 O38 ? bmse010517 1 O39 O39 ? bmse010517 1 O40 O40 ? bmse010517 1 O41 O41 ? bmse010517 1 O42 O42 ? bmse010517 1 O43 O43 ? bmse010517 1 O44 O44 ? bmse010517 1 O45 O45 ? bmse010517 1 O46 O46 ? bmse010517 1 O47 O47 ? bmse010517 1 O48 O48 ? bmse010517 1 O49 O49 ? bmse010517 1 O50 O50 ? bmse010517 1 O51 O51 ? bmse010517 1 H52 H52 ? bmse010517 1 H53 H53 ? bmse010517 1 H54 H54 ? bmse010517 1 H55 H55 ? bmse010517 1 H56 H56 ? bmse010517 1 H57 H57 ? bmse010517 1 H58 H58 ? bmse010517 1 H59 H59 ? bmse010517 1 H60 H60 ? bmse010517 1 H61 H61 ? bmse010517 1 H62 H62 ? bmse010517 1 H63 H63 ? bmse010517 1 H64 H64 ? bmse010517 1 H65 H65 ? bmse010517 1 H66 H66 ? bmse010517 1 H67 H67 ? bmse010517 1 H68 H68 ? bmse010517 1 H69 H69 ? bmse010517 1 H70 H70 ? bmse010517 1 H71 H71 ? bmse010517 1 H72 H72 ? bmse010517 1 H73 H73 ? bmse010517 1 H74 H74 ? bmse010517 1 H75 H75 ? bmse010517 1 H76 H76 ? bmse010517 1 H77 H77 ? bmse010517 1 H78 H78 ? bmse010517 1 H79 H79 ? bmse010517 1 H80 H80 ? bmse010517 1 H81 H81 ? bmse010517 1 H82 H82 ? bmse010517 1 H83 H83 ? bmse010517 1 H84 H84 ? bmse010517 1 H85 H85 ? bmse010517 1 H86 H86 ? bmse010517 1 H87 H87 ? bmse010517 1 H88 H88 ? bmse010517 1 H89 H89 ? bmse010517 1 H90 H90 ? bmse010517 1 H91 H91 ? bmse010517 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 C19 ? bmse010517 1 2 covalent SING C2 C20 ? bmse010517 1 3 covalent SING C3 C21 ? bmse010517 1 4 covalent SING C4 C22 ? bmse010517 1 5 covalent SING C5 C23 ? bmse010517 1 6 covalent SING C6 O43 ? bmse010517 1 7 covalent SING C7 O44 ? bmse010517 1 8 covalent SING C8 O45 ? bmse010517 1 9 covalent DOUB C9 C11 ? bmse010517 1 10 covalent SING C9 C24 ? bmse010517 1 11 covalent DOUB C10 C12 ? bmse010517 1 12 covalent SING C10 C25 ? bmse010517 1 13 covalent SING C11 C30 ? bmse010517 1 14 covalent SING C12 C31 ? bmse010517 1 15 covalent DOUB C13 C26 ? bmse010517 1 16 covalent SING C13 C27 ? bmse010517 1 17 covalent DOUB C14 C24 ? bmse010517 1 18 covalent SING C14 C32 ? bmse010517 1 19 covalent DOUB C15 C25 ? bmse010517 1 20 covalent SING C15 C33 ? bmse010517 1 21 covalent SING C16 C26 ? bmse010517 1 22 covalent DOUB C16 C34 ? bmse010517 1 23 covalent SING C17 C28 ? bmse010517 1 24 covalent SING C17 O46 ? bmse010517 1 25 covalent SING C18 C29 ? bmse010517 1 26 covalent SING C18 O47 ? bmse010517 1 27 covalent DOUB C19 O38 ? bmse010517 1 28 covalent SING C19 O46 ? bmse010517 1 29 covalent DOUB C20 O39 ? bmse010517 1 30 covalent SING C20 O47 ? bmse010517 1 31 covalent DOUB C21 O40 ? bmse010517 1 32 covalent SING C21 O48 ? bmse010517 1 33 covalent DOUB C22 O41 ? bmse010517 1 34 covalent SING C22 O49 ? bmse010517 1 35 covalent DOUB C23 O42 ? bmse010517 1 36 covalent SING C23 O50 ? bmse010517 1 37 covalent SING C24 C28 ? bmse010517 1 38 covalent SING C25 C35 ? bmse010517 1 39 covalent SING C26 C36 ? bmse010517 1 40 covalent SING C27 C29 ? bmse010517 1 41 covalent DOUB C27 C37 ? bmse010517 1 42 covalent SING C28 C36 ? bmse010517 1 43 covalent SING C29 C35 ? bmse010517 1 44 covalent DOUB C30 C32 ? bmse010517 1 45 covalent SING C30 O48 ? bmse010517 1 46 covalent DOUB C31 C33 ? bmse010517 1 47 covalent SING C31 O49 ? bmse010517 1 48 covalent SING C32 O43 ? bmse010517 1 49 covalent SING C33 O44 ? bmse010517 1 50 covalent SING C34 C37 ? bmse010517 1 51 covalent SING C34 O45 ? bmse010517 1 52 covalent SING C35 O51 ? bmse010517 1 53 covalent SING C36 O50 ? bmse010517 1 54 covalent SING C37 O51 ? bmse010517 1 55 covalent SING C1 H52 ? bmse010517 1 56 covalent SING C1 H53 ? bmse010517 1 57 covalent SING C1 H54 ? bmse010517 1 58 covalent SING C2 H55 ? bmse010517 1 59 covalent SING C2 H56 ? bmse010517 1 60 covalent SING C2 H57 ? bmse010517 1 61 covalent SING C3 H58 ? bmse010517 1 62 covalent SING C3 H59 ? bmse010517 1 63 covalent SING C3 H60 ? bmse010517 1 64 covalent SING C4 H61 ? bmse010517 1 65 covalent SING C4 H62 ? bmse010517 1 66 covalent SING C4 H63 ? bmse010517 1 67 covalent SING C5 H64 ? bmse010517 1 68 covalent SING C5 H65 ? bmse010517 1 69 covalent SING C5 H66 ? bmse010517 1 70 covalent SING C6 H67 ? bmse010517 1 71 covalent SING C6 H68 ? bmse010517 1 72 covalent SING C6 H69 ? bmse010517 1 73 covalent SING C7 H70 ? bmse010517 1 74 covalent SING C7 H71 ? bmse010517 1 75 covalent SING C7 H72 ? bmse010517 1 76 covalent SING C8 H73 ? bmse010517 1 77 covalent SING C8 H74 ? bmse010517 1 78 covalent SING C8 H75 ? bmse010517 1 79 covalent SING C9 H76 ? bmse010517 1 80 covalent SING C10 H77 ? bmse010517 1 81 covalent SING C11 H78 ? bmse010517 1 82 covalent SING C12 H79 ? bmse010517 1 83 covalent SING C13 H80 ? bmse010517 1 84 covalent SING C14 H81 ? bmse010517 1 85 covalent SING C15 H82 ? bmse010517 1 86 covalent SING C16 H83 ? bmse010517 1 87 covalent SING C17 H84 ? bmse010517 1 88 covalent SING C17 H85 ? bmse010517 1 89 covalent SING C18 H86 ? bmse010517 1 90 covalent SING C18 H87 ? bmse010517 1 91 covalent SING C28 H88 ? bmse010517 1 92 covalent SING C29 H89 ? bmse010517 1 93 covalent SING C35 H90 ? bmse010517 1 94 covalent SING C36 H91 ? bmse010517 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 3012 "Compound Number" ? NAME ? "matching entry" ? bmse010517 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 bmse010517 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010517 _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 NAME "natural abundance" 1 $lignin_cw_compound_3012 ? Solute Saturated ? ? 1 ? "John Ralph Lab" lignin_cw_compound_3012 n/a bmse010517 1 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010517 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010517 _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 1 297 ? K bmse010517 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010517 _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 ? ? bmse010517 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010517 1 stop_ save_ save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010517 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010517 _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 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010517 1 stop_ save_ 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 bmse010517 _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 ? ? ? bmse010517 1 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010517 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse010517 _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 ; Due to the complexity of the model and the number of isomers present only the side chains chemical shifts have been assigned. The A side chain is a single isomer and the B chain is both erythro and threo giving 4 isomers. ; 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 13C" 1 $sample_1 bmse010517 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 ? ? bmse010517 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _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 C28 C 13 50.64 ? ? 1 ? ? ? BBt ? bmse010517 1 2 1 1 1 C28 C 13 50.67 ? ? 1 ? ? ? BBt ? bmse010517 1 3 1 1 1 C28 C 13 50.90 ? ? 1 ? ? ? BBe ? bmse010517 1 4 1 1 1 C28 C 13 50.95 ? ? 1 ? ? ? BBe ? bmse010517 1 5 1 1 1 C29 C 13 50.95 ? ? 1 ? ? ? AB ? bmse010517 1 6 1 1 1 C29 C 13 51.23 ? ? 1 ? ? ? AB ? bmse010517 1 7 1 1 1 C29 C 13 51.26 ? ? 1 ? ? ? AB ? bmse010517 1 8 1 1 1 C17 C 13 64.74 ? ? 1 ? ? ? BGt ? bmse010517 1 9 1 1 1 C17 C 13 64.85 ? ? 1 ? ? ? BGe ? bmse010517 1 10 1 1 1 C17 C 13 64.89 ? ? 1 ? ? ? BGe ? bmse010517 1 11 1 1 1 C18 C 13 65.55 ? ? 1 ? ? ? AG ? bmse010517 1 12 1 1 1 C18 C 13 65.63 ? ? 1 ? ? ? AG ? bmse010517 1 13 1 1 1 C18 C 13 65.85 ? ? 1 ? ? ? AG ? bmse010517 1 14 1 1 1 C36 C 13 75.75 ? ? 1 ? ? ? BAe ? bmse010517 1 15 1 1 1 C36 C 13 75.76 ? ? 1 ? ? ? BAe ? bmse010517 1 16 1 1 1 C36 C 13 76.56 ? ? 1 ? ? ? BAt ? bmse010517 1 17 1 1 1 C36 C 13 76.62 ? ? 1 ? ? ? BAt ? bmse010517 1 18 1 1 1 C35 C 13 87.91 ? ? 1 ? ? ? A ? bmse010517 1 19 1 1 1 C35 C 13 88.03 ? ? 1 ? ? ? A ? bmse010517 1 20 1 1 1 C35 C 13 88.04 ? ? 1 ? ? ? A ? bmse010517 1 stop_ save_