data_bmse010516 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010516 _Entry.Title S_8_O_4_G_8_5_G _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 S_8_O_4_G_8_5_G 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 ? ? bmse010516 2 Sally Ralph ? ? bmse010516 3 Hoon Kim ? ? bmse010516 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 bmse010516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse010516 "1H chemical shifts" 27 bmse010516 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" bmse010516 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010516 _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. ? bmse010516 1 2 John Ralph ? ? ? bmse010516 1 3 Larry Landucci ? L. ? bmse010516 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010516 _Assembly.ID 1 _Assembly.Name S_8_O_4_G_8_5_G _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 S_8_O_4_G_8_5_G 1 $S_8_O_4_G_8_5_G yes native no no ? ? ? bmse010516 1 stop_ save_ save_S_8_O_4_G_8_5_G _Entity.Sf_category entity _Entity.Sf_framecode S_8_O_4_G_8_5_G _Entity.Entry_ID bmse010516 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name S_8_O_4_G_8_5_G _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 bmse010516 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 bmse010516 _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 $S_8_O_4_G_8_5_G . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010516 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 bmse010516 _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 $S_8_O_4_G_8_5_G . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010516 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010516 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name S-(8-O-4)-G-(8-5)-G _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010516 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1 _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 'C31 H36 O11' _Chem_comp.Formula_weight 584.61094 _Chem_comp.Formula_mono_iso_wt_nat 584.2257619987 _Chem_comp.Formula_mono_iso_wt_13C 615.3297619705 _Chem_comp.Formula_mono_iso_wt_15N 584.2257619987 _Chem_comp.Formula_mono_iso_wt_13C_15N 615.3297619705 _Chem_comp.Image_file_name standards/S_8_O_4_G_8_5_G/lit/jr_3072.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/S_8_O_4_G_8_5_G/lit/jr_3072.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 S-(8-O-4)-G-(8-5)-G synonym bmse010516 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 S-(8-O-4)-G-(8-5)-G Beilstein bmse010516 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010516 1 Isomeric SMILES_STRING bmse010516 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 ? ? ? ? 318.6160 65.2928 ? ? ? bmse010516 1 C2 ? C ? ? ? ? 430.6160 314.7072 ? ? ? bmse010516 1 C3 ? C ? ? ? ? 526.6160 203.8560 ? ? ? bmse010516 1 C4 ? C ? ? ? ? 134.2352 68.4320 ? ? ? bmse010516 1 C5 ? C ? ? ? ? 78.8112 164.4320 ? ? ? bmse010516 1 C6 ? C ? ? ? ? 106.5232 180.4320 ? ? ? bmse010516 1 C7 ? C ? ? ? ? 286.6160 176.1440 ? ? ? bmse010516 1 C8 ? C ? ? ? ? 318.6160 176.1440 ? ? ? bmse010516 1 C9 ? C ? ? ? ? 51.0960 180.4320 ? ? ? bmse010516 1 C10 ? C ? ? ? ? 161.9472 180.4320 ? ? ? bmse010516 1 C11 ? C ? ? ? ? 134.2352 132.4320 ? ? ? bmse010516 1 C12 ? C ? ? ? ? 286.6160 120.7168 ? ? ? bmse010516 1 C13 ? C ? ? ? ? 414.6160 231.5680 ? ? ? bmse010516 1 C14 ? C ? ? ? ? 462.6160 203.8560 ? ? ? bmse010516 1 C15 ? C ? ? ? ? 229.8800 204.5984 ? ? ? bmse010516 1 C16 ? C ? ? ? ? 366.6160 203.8560 ? ? ? bmse010516 1 C17 ? C ? ? ? ? 134.2352 164.4320 ? ? ? bmse010516 1 C18 ? C ? ? ? ? 270.6160 148.4320 ? ? ? bmse010516 1 C19 ? C ? ? ? ? 430.6160 203.8560 ? ? ? bmse010516 1 C20 ? C ? ? ? ? 189.6624 164.4320 ? ? ? bmse010516 1 C21 ? C ? ? ? ? 219.9408 174.1824 ? ? ? bmse010516 1 C22 ? C ? ? ? ? 334.6160 148.4320 ? ? ? bmse010516 1 C23 ? C ? ? ? ? 318.6160 120.7168 ? ? ? bmse010516 1 C24 ? C ? ? ? ? 430.6160 259.2832 ? ? ? bmse010516 1 C25 ? C ? ? ? ? 478.6160 231.5680 ? ? ? bmse010516 1 C26 ? C ? ? ? ? 161.9472 116.4320 ? ? ? bmse010516 1 C27 ? C ? ? ? ? 382.6160 176.1440 ? ? ? bmse010516 1 C28 ? C ? ? ? ? 414.6160 176.1440 ? ? ? bmse010516 1 C29 ? C ? ? ? ? 462.6160 259.2832 ? ? ? bmse010516 1 C30 ? C ? ? ? ? 238.6160 148.4320 ? ? ? bmse010516 1 C31 ? C ? ? ? ? 189.6624 132.4320 ? ? ? bmse010516 1 O32 ? O ? ? ? ? 23.3840 164.4320 ? ? ? bmse010516 1 O33 ? O ? ? ? ? 208.5104 228.4160 ? ? ? bmse010516 1 O34 ? O ? ? ? ? 382.6160 231.5680 ? ? ? bmse010516 1 O35 ? O ? ? ? ? 430.6160 148.4320 ? ? ? bmse010516 1 O36 ? O ? ? ? ? 478.6160 286.9952 ? ? ? bmse010516 1 O37 ? O ? ? ? ? 334.6160 93.0048 ? ? ? bmse010516 1 O38 ? O ? ? ? ? 414.6160 286.9952 ? ? ? bmse010516 1 O39 ? O ? ? ? ? 510.6160 231.5680 ? ? ? bmse010516 1 O40 ? O ? ? ? ? 161.9472 84.4320 ? ? ? bmse010516 1 O41 ? O ? ? ? ? 366.6160 148.4320 ? ? ? bmse010516 1 O42 ? O ? ? ? ? 219.9408 122.6784 ? ? ? bmse010516 1 H43 ? H ? ? ? ? 301.4342 75.2130 ? ? ? bmse010516 1 H44 ? H ? ? ? ? 308.6958 48.1110 ? ? ? bmse010516 1 H45 ? H ? ? ? ? 335.7978 55.3726 ? ? ? bmse010516 1 H46 ? H ? ? ? ? 447.7978 304.7870 ? ? ? bmse010516 1 H47 ? H ? ? ? ? 440.5362 331.8890 ? ? ? bmse010516 1 H48 ? H ? ? ? ? 413.4342 324.6274 ? ? ? bmse010516 1 H49 ? H ? ? ? ? 509.4342 193.9358 ? ? ? bmse010516 1 H50 ? H ? ? ? ? 536.5363 186.6742 ? ? ? bmse010516 1 H51 ? H ? ? ? ? 543.7979 213.7762 ? ? ? bmse010516 1 H52 ? H ? ? ? ? 124.3150 85.6138 ? ? ? bmse010516 1 H53 ? H ? ? ? ? 117.0534 58.5118 ? ? ? bmse010516 1 H54 ? H ? ? ? ? 144.1554 51.2502 ? ? ? bmse010516 1 H55 ? H ? ? ? ? 78.8117 144.5920 ? ? ? bmse010516 1 H56 ? H ? ? ? ? 106.5232 200.2720 ? ? ? bmse010516 1 H57 ? H ? ? ? ? 276.6961 193.3260 ? ? ? bmse010516 1 H58 ? H ? ? ? ? 328.5359 193.3260 ? ? ? bmse010516 1 H59 ? H ? ? ? ? 63.8485 195.6307 ? ? ? bmse010516 1 H60 ? H ? ? ? ? 38.3428 195.6301 ? ? ? bmse010516 1 H61 ? H ? ? ? ? 161.9467 200.2720 ? ? ? bmse010516 1 H62 ? H ? ? ? ? 117.0532 122.5121 ? ? ? bmse010516 1 H63 ? H ? ? ? ? 276.6957 103.5350 ? ? ? bmse010516 1 H64 ? H ? ? ? ? 394.7760 231.5675 ? ? ? bmse010516 1 H65 ? H ? ? ? ? 472.5359 186.6740 ? ? ? bmse010516 1 H66 ? H ? ? ? ? 247.3818 195.2542 ? ? ? bmse010516 1 H67 ? H ? ? ? ? 242.1218 220.2113 ? ? ? bmse010516 1 H68 ? H ? ? ? ? 351.4177 216.6090 ? ? ? bmse010516 1 H69 ? H ? ? ? ? 351.4177 191.1030 ? ? ? bmse010516 1 H70 ? H ? ? ? ? 239.5405 177.2613 ? ? ? bmse010516 1 H71 ? H ? ? ? ? 392.5359 158.9620 ? ? ? bmse010516 1 H72 ? H ? ? ? ? 404.6961 158.9620 ? ? ? bmse010516 1 H73 ? H ? ? ? ? 247.6307 166.1057 ? ? ? bmse010516 1 H74 ? H ? ? ? ? 6.2019 174.3518 ? ? ? bmse010516 1 H75 ? H ? ? ? ? 214.6745 247.2741 ? ? ? bmse010516 1 H76 ? H ? ? ? ? 402.4560 231.5677 ? ? ? bmse010516 1 H77 ? H ? ? ? ? 420.6962 131.2499 ? ? ? bmse010516 1 H78 ? H ? ? ? ? 498.4560 286.9950 ? ? ? bmse010516 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 ? bmse010516 1 C2 C2 ? bmse010516 1 C3 C3 ? bmse010516 1 C4 C4 ? bmse010516 1 C5 C5 ? bmse010516 1 C6 C6 ? bmse010516 1 C7 C7 ? bmse010516 1 C8 C8 ? bmse010516 1 C9 C9 ? bmse010516 1 C10 C10 ? bmse010516 1 C11 C11 ? bmse010516 1 C12 C12 ? bmse010516 1 C13 C13 ? bmse010516 1 C14 C14 ? bmse010516 1 C15 C15 ? bmse010516 1 C16 C16 ? bmse010516 1 C17 C17 ? bmse010516 1 C18 C18 ? bmse010516 1 C19 C19 ? bmse010516 1 C20 C20 ? bmse010516 1 C21 C21 ? bmse010516 1 C22 C22 ? bmse010516 1 C23 C23 ? bmse010516 1 C24 C24 ? bmse010516 1 C25 C25 ? bmse010516 1 C26 C26 ? bmse010516 1 C27 C27 ? bmse010516 1 C28 C28 ? bmse010516 1 C29 C29 ? bmse010516 1 C30 C30 ? bmse010516 1 C31 C31 ? bmse010516 1 O32 O32 ? bmse010516 1 O33 O33 ? bmse010516 1 O34 O34 ? bmse010516 1 O35 O35 ? bmse010516 1 O36 O36 ? bmse010516 1 O37 O37 ? bmse010516 1 O38 O38 ? bmse010516 1 O39 O39 ? bmse010516 1 O40 O40 ? bmse010516 1 O41 O41 ? bmse010516 1 O42 O42 ? bmse010516 1 H43 H43 ? bmse010516 1 H44 H44 ? bmse010516 1 H45 H45 ? bmse010516 1 H46 H46 ? bmse010516 1 H47 H47 ? bmse010516 1 H48 H48 ? bmse010516 1 H49 H49 ? bmse010516 1 H50 H50 ? bmse010516 1 H51 H51 ? bmse010516 1 H52 H52 ? bmse010516 1 H53 H53 ? bmse010516 1 H54 H54 ? bmse010516 1 H55 H55 ? bmse010516 1 H56 H56 ? bmse010516 1 H57 H57 ? bmse010516 1 H58 H58 ? bmse010516 1 H59 H59 ? bmse010516 1 H60 H60 ? bmse010516 1 H61 H61 ? bmse010516 1 H62 H62 ? bmse010516 1 H63 H63 ? bmse010516 1 H64 H64 ? bmse010516 1 H65 H65 ? bmse010516 1 H66 H66 ? bmse010516 1 H67 H67 ? bmse010516 1 H68 H68 ? bmse010516 1 H69 H69 ? bmse010516 1 H70 H70 ? bmse010516 1 H71 H71 ? bmse010516 1 H72 H72 ? bmse010516 1 H73 H73 ? bmse010516 1 H74 H74 ? bmse010516 1 H75 H75 ? bmse010516 1 H76 H76 ? bmse010516 1 H77 H77 ? bmse010516 1 H78 H78 ? bmse010516 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 O37 ? bmse010516 1 2 covalent SING C2 O38 ? bmse010516 1 3 covalent SING C3 O39 ? bmse010516 1 4 covalent SING C4 O40 ? bmse010516 1 5 covalent DOUB C5 C6 ? bmse010516 1 6 covalent SING C5 C9 ? bmse010516 1 7 covalent SING C6 C17 ? bmse010516 1 8 covalent DOUB C7 C8 ? bmse010516 1 9 covalent SING C7 C18 ? bmse010516 1 10 covalent SING C8 C22 ? bmse010516 1 11 covalent SING C9 O32 ? bmse010516 1 12 covalent DOUB C10 C17 ? bmse010516 1 13 covalent SING C10 C20 ? bmse010516 1 14 covalent SING C11 C17 ? bmse010516 1 15 covalent DOUB C11 C26 ? bmse010516 1 16 covalent DOUB C12 C18 ? bmse010516 1 17 covalent SING C12 C23 ? bmse010516 1 18 covalent DOUB C13 C19 ? bmse010516 1 19 covalent SING C13 C24 ? bmse010516 1 20 covalent SING C14 C19 ? bmse010516 1 21 covalent DOUB C14 C25 ? bmse010516 1 22 covalent SING C15 C21 ? bmse010516 1 23 covalent SING C15 O33 ? bmse010516 1 24 covalent SING C16 C27 ? bmse010516 1 25 covalent SING C16 O34 ? bmse010516 1 26 covalent SING C18 C30 ? bmse010516 1 27 covalent SING C19 C28 ? bmse010516 1 28 covalent SING C20 C21 ? bmse010516 1 29 covalent DOUB C20 C31 ? bmse010516 1 30 covalent SING C21 C30 ? bmse010516 1 31 covalent DOUB C22 C23 ? bmse010516 1 32 covalent SING C22 O41 ? bmse010516 1 33 covalent SING C23 O37 ? bmse010516 1 34 covalent DOUB C24 C29 ? bmse010516 1 35 covalent SING C24 O38 ? bmse010516 1 36 covalent SING C25 C29 ? bmse010516 1 37 covalent SING C25 O39 ? bmse010516 1 38 covalent SING C26 C31 ? bmse010516 1 39 covalent SING C26 O40 ? bmse010516 1 40 covalent SING C27 C28 ? bmse010516 1 41 covalent SING C27 O41 ? bmse010516 1 42 covalent SING C28 O35 ? bmse010516 1 43 covalent SING C29 O36 ? bmse010516 1 44 covalent SING C30 O42 ? bmse010516 1 45 covalent SING C31 O42 ? bmse010516 1 46 covalent SING C1 H43 ? bmse010516 1 47 covalent SING C1 H44 ? bmse010516 1 48 covalent SING C1 H45 ? bmse010516 1 49 covalent SING C2 H46 ? bmse010516 1 50 covalent SING C2 H47 ? bmse010516 1 51 covalent SING C2 H48 ? bmse010516 1 52 covalent SING C3 H49 ? bmse010516 1 53 covalent SING C3 H50 ? bmse010516 1 54 covalent SING C3 H51 ? bmse010516 1 55 covalent SING C4 H52 ? bmse010516 1 56 covalent SING C4 H53 ? bmse010516 1 57 covalent SING C4 H54 ? bmse010516 1 58 covalent SING C5 H55 ? bmse010516 1 59 covalent SING C6 H56 ? bmse010516 1 60 covalent SING C7 H57 ? bmse010516 1 61 covalent SING C8 H58 ? bmse010516 1 62 covalent SING C9 H59 ? bmse010516 1 63 covalent SING C9 H60 ? bmse010516 1 64 covalent SING C10 H61 ? bmse010516 1 65 covalent SING C11 H62 ? bmse010516 1 66 covalent SING C12 H63 ? bmse010516 1 67 covalent SING C13 H64 ? bmse010516 1 68 covalent SING C14 H65 ? bmse010516 1 69 covalent SING C15 H66 ? bmse010516 1 70 covalent SING C15 H67 ? bmse010516 1 71 covalent SING C16 H68 ? bmse010516 1 72 covalent SING C16 H69 ? bmse010516 1 73 covalent SING C21 H70 ? bmse010516 1 74 covalent SING C27 H71 ? bmse010516 1 75 covalent SING C28 H72 ? bmse010516 1 76 covalent SING C30 H73 ? bmse010516 1 77 covalent SING O32 H74 ? bmse010516 1 78 covalent SING O33 H75 ? bmse010516 1 79 covalent SING O34 H76 ? bmse010516 1 80 covalent SING O35 H77 ? bmse010516 1 81 covalent SING O36 H78 ? bmse010516 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 3072 "Compound Number" ? S-(8-O-4)-G-(8-5)-G ? "matching entry" ? bmse010516 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 bmse010516 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010516 _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 S-(8-O-4)-G-(8-5)-G "natural abundance" 1 $S_8_O_4_G_8_5_G ? Solute Saturated ? ? 1 ? "John Ralph Lab" S-(8-O-4)-G-(8-5)-G n/a bmse010516 1 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010516 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 bmse010516 _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 bmse010516 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010516 _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 ? ? bmse010516 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010516 1 stop_ save_ save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010516 _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 bmse010516 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010516 1 2 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010516 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 bmse010516 _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 ? ? ? bmse010516 1 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010516 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 bmse010516 _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 ; Profiling of oligolignols reveals monolignol coupling conditions in lignifying poplar xylem. Plant Physiol. November 2004, Vol.136, pp.3537-3549 ; 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 bmse010516 1 2 "1D 13C" 1 $sample_1 bmse010516 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 ? ? bmse010516 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 C21 C 13 54.8 ? ? 1 ? ? ? BB ? bmse010516 1 2 1 1 1 C2 C 13 56.35 ? ? 4 ? ? ? OMe ? bmse010516 1 3 1 1 1 C3 C 13 56.35 ? ? 4 ? ? ? OMe ? bmse010516 1 4 1 1 1 C1 C 13 56.39 ? ? 4 ? ? ? OMe ? bmse010516 1 5 1 1 1 C4 C 13 56.58 ? ? 4 ? ? ? OMe ? bmse010516 1 6 1 1 1 C16 C 13 61.86 ? ? 1 ? ? ? AG ? bmse010516 1 7 1 1 1 C9 C 13 63.26 ? ? 1 ? ? ? CG ? bmse010516 1 8 1 1 1 C15 C 13 64.58 ? ? 1 ? ? ? BG ? bmse010516 1 9 1 1 1 C28 C 13 73.84 ? ? 1 ? ? ? AA ? bmse010516 1 10 1 1 1 C27 C 13 86.32 ? ? 1 ? ? ? ABe ? bmse010516 1 11 1 1 1 C27 C 13 88.03 ? ? 1 ? ? ? ABt ? bmse010516 1 12 1 1 1 C30 C 13 88.24 ? ? 1 ? ? ? BA ? bmse010516 1 13 1 1 1 C13 C 13 105.36 ? ? 1 ? ? ? A2 ? bmse010516 1 14 1 1 1 C14 C 13 105.36 ? ? 1 ? ? ? A6 ? bmse010516 1 15 1 1 1 C10 C 13 111.14 ? ? 1 ? ? ? C2 ? bmse010516 1 16 1 1 1 C11 C 13 111.14 ? ? 1 ? ? ? C6 ? bmse010516 1 17 1 1 1 C12 C 13 119.33 ? ? 1 ? ? ? B2 ? bmse010516 1 18 1 1 1 C8 C 13 119.33 ? ? 1 ? ? ? B5 ? bmse010516 1 19 1 1 1 C7 C 13 119.33 ? ? 1 ? ? ? B6 ? bmse010516 1 20 1 1 1 C5 C 13 128.42 ? ? 1 ? ? ? CB ? bmse010516 1 21 1 1 1 C6 C 13 130.48 ? ? 1 ? ? ? CA ? bmse010516 1 22 1 1 1 H70 H 1 3.51 ? ? 1 ? ? ? BB m bmse010516 1 23 1 1 1 H68 H 1 3.51 ? ? 2 ? ? ? AG1 m bmse010516 1 24 1 1 1 H69 H 1 3.71 ? ? 2 ? ? ? AG2 m bmse010516 1 25 1 1 1 H66 H 1 3.85 ? ? 2 ? ? ? BG m bmse010516 1 26 1 1 1 H67 H 1 3.85 ? ? 2 ? ? ? BG m bmse010516 1 27 1 1 1 H46 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 28 1 1 1 H47 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 29 1 1 1 H48 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 30 1 1 1 H49 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 31 1 1 1 H50 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 32 1 1 1 H51 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 33 1 1 1 H43 H 1 3.86 ? ? 4 ? ? ? OMe s bmse010516 1 34 1 1 1 H44 H 1 3.86 ? ? 4 ? ? ? OMe s bmse010516 1 35 1 1 1 H45 H 1 3.86 ? ? 4 ? ? ? OMe s bmse010516 1 36 1 1 1 H52 H 1 3.94 ? ? 4 ? ? ? OMe s bmse010516 1 37 1 1 1 H53 H 1 3.94 ? ? 4 ? ? ? OMe s bmse010516 1 38 1 1 1 H54 H 1 3.94 ? ? 4 ? ? ? OMe s bmse010516 1 39 1 1 1 H59 H 1 4.19 ? ? 2 ? ? ? CG dd bmse010516 1 40 1 1 1 H60 H 1 4.19 ? ? 2 ? ? ? CG dd bmse010516 1 41 1 1 1 H71 H 1 4.24 ? ? 1 ? ? ? ABt m bmse010516 1 42 1 1 1 H71 H 1 4.32 ? ? 1 ? ? ? ABe m bmse010516 1 43 1 1 1 H72 H 1 4.86 ? ? 1 ? ? ? AA d bmse010516 1 44 1 1 1 H73 H 1 5.59 ? ? 1 ? ? ? BA d bmse010516 1 45 1 1 1 H55 H 1 6.23 ? ? 1 ? ? ? CB dt bmse010516 1 46 1 1 1 H56 H 1 6.51 ? ? 1 ? ? ? CA d bmse010516 1 47 1 1 1 H65 H 1 6.76 ? ? 1 ? ? ? A6 s bmse010516 1 48 1 1 1 H64 H 1 6.76 ? ? 1 ? ? ? A2 s bmse010516 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 2 bmse010518 1 1 3 bmse010518 1 1 4 bmse010518 1 1 5 bmse010518 1 2 23 bmse010518 1 2 24 bmse010518 1 3 25 bmse010518 1 3 26 bmse010518 1 4 27 bmse010518 1 4 28 bmse010518 1 4 29 bmse010518 1 4 30 bmse010518 1 4 31 bmse010518 1 4 32 bmse010518 1 4 33 bmse010518 1 4 34 bmse010518 1 4 35 bmse010518 1 4 36 bmse010518 1 4 37 bmse010518 1 4 38 bmse010518 1 5 39 bmse010518 1 5 40 bmse010518 1 stop_ save_