data_bmse010268
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse010268
_Entry.Title lignin_cw_compound_1014
_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.DOI 10.13018/BMSE010268
_Entry.Details ?
_Entry.BMRB_internal_directory_name lignin_cw_compound_1014
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 ? ? bmse010268
2 Richard Helm F. ? bmse010268
3 John Ralph ? ? bmse010268
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 bmse010268
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse010268
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 6 bmse010268
'1H chemical shifts' 7 bmse010268
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' bmse010268
2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010268
3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010268
4 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010268
5 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010268
6 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010268
7 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010268
8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010268
9 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010268
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse010268
_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. ? bmse010268 1
2 John Ralph ? ? ? bmse010268 1
3 Larry Landucci ? L. ? bmse010268 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse010268
_Assembly.ID 1
_Assembly.Name lignin_cw_compound_1014
_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_1014 1 $lignin_cw_compound_1014 yes native no no ? ? ? bmse010268 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_lignin_cw_compound_1014
_Entity.Sf_category entity
_Entity.Sf_framecode lignin_cw_compound_1014
_Entity.Entry_ID bmse010268
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name lignin_cw_compound_1014
_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 bmse010268 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 bmse010268
_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_1014 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010268 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 bmse010268
_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_1014 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010268 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 bmse010268
_Chem_comp.ID 1
_Chem_comp.Provenance BMRB
_Chem_comp.Name lignin_cw_compound_1014
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InChI_code InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C31 H32 O11'
_Chem_comp.Formula_weight 580.57918
_Chem_comp.Formula_mono_iso_wt_nat 580.1944618703
_Chem_comp.Formula_mono_iso_wt_13C 611.2984618421
_Chem_comp.Formula_mono_iso_wt_15N 580.1944618703
_Chem_comp.Formula_mono_iso_wt_13C_15N 611.2984618421
_Chem_comp.Image_file_name bmse010268.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name bmse010268.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details 'Trimers Containing Ferulic or Coumaric 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 3-(4-acetoxy-3-methoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy) propyl ester
;
synonym bmse010268 1
stop_
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
;
InChI=1/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+
;
INCHI na na bmse010268 1
InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1 INCHI ALATIS 3.003 bmse010268 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 bmse010268 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=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC)OC bmse010268 1
Isomeric CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC)OC bmse010268 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 ? C ? ? ? ? 482.8464 270.0000 ? ? ? 1 bmse010268 1
C2 ? C ? ? ? ? 178.0048 30.0000 ? ? ? 2 bmse010268 1
C3 ? C ? ? ? ? 178.0048 350.0000 ? ? ? 3 bmse010268 1
C4 ? C ? ? ? ? 399.7072 318.0000 ? ? ? 4 bmse010268 1
C5 ? C ? ? ? ? 67.1536 126.0000 ? ? ? 5 bmse010268 1
C6 ? C ? ? ? ? 261.1440 302.0000 ? ? ? 6 bmse010268 1
C7 ? C ? ? ? ? 261.1440 270.0000 ? ? ? 7 bmse010268 1
C8 ? C ? ? ? ? 233.4320 318.0000 ? ? ? 8 bmse010268 1
C9 ? C ? ? ? ? 233.4320 254.0000 ? ? ? 9 bmse010268 1
C10 ? C ? ? ? ? 371.9952 206.0000 ? ? ? 10 bmse010268 1
C11 CA C ? ? ? ? 316.5680 206.0000 ? ? ? 11 bmse010268 1
C12 ? C ? ? ? ? 178.0048 158.0000 ? ? ? 12 bmse010268 1
C13 ? C ? ? ? ? 399.7072 222.0000 ? ? ? 13 bmse010268 1
C14 ? C ? ? ? ? 178.0048 126.0000 ? ? ? 14 bmse010268 1
C15 CB C ? ? ? ? 288.8560 222.0000 ? ? ? 15 bmse010268 1
C16 ? C ? ? ? ? 344.2832 254.0000 ? ? ? 16 bmse010268 1
C17 ? C ? ? ? ? 122.5808 158.0000 ? ? ? 17 bmse010268 1
C18 G C ? ? ? ? 205.7168 206.0000 ? ? ? 18 bmse010268 1
C19 ? C ? ? ? ? 455.1344 254.0000 ? ? ? 19 bmse010268 1
C20 ? C ? ? ? ? 178.0048 62.0000 ? ? ? 20 bmse010268 1
C21 ? C ? ? ? ? 344.2832 222.0000 ? ? ? 21 bmse010268 1
C22 ? C ? ? ? ? 150.2928 174.0000 ? ? ? 22 bmse010268 1
C23 ? C ? ? ? ? 205.7168 302.0000 ? ? ? 23 bmse010268 1
C24 ? C ? ? ? ? 205.7168 270.0000 ? ? ? 24 bmse010268 1
C25 ? C ? ? ? ? 399.7072 254.0000 ? ? ? 25 bmse010268 1
C26 ? C ? ? ? ? 150.2928 110.0000 ? ? ? 26 bmse010268 1
C27 ? C ? ? ? ? 371.9952 270.0000 ? ? ? 27 bmse010268 1
C28 ? C ? ? ? ? 122.5808 126.0000 ? ? ? 28 bmse010268 1
C29 B C ? ? ? ? 178.0048 222.0000 ? ? ? 29 bmse010268 1
C30 CG C ? ? ? ? 261.1440 206.0000 ? ? ? 30 bmse010268 1
C31 A C ? ? ? ? 150.2928 206.0000 ? ? ? 31 bmse010268 1
O32 ? O ? ? ? ? 455.1344 222.0000 ? ? ? 32 bmse010268 1
O33 ? O ? ? ? ? 205.7168 78.0000 ? ? ? 33 bmse010268 1
O34 ? O ? ? ? ? 261.1440 174.0000 ? ? ? 34 bmse010268 1
O35 ? O ? ? ? ? 122.5808 222.0000 ? ? ? 35 bmse010268 1
O36 ? O ? ? ? ? 178.0048 318.0000 ? ? ? 36 bmse010268 1
O37 ? O ? ? ? ? 371.9952 302.0000 ? ? ? 37 bmse010268 1
O38 ? O ? ? ? ? 94.8656 110.0000 ? ? ? 38 bmse010268 1
O39 ? O ? ? ? ? 233.4320 222.0000 ? ? ? 39 bmse010268 1
O40 ? O ? ? ? ? 427.4192 270.0000 ? ? ? 40 bmse010268 1
O41 ? O ? ? ? ? 150.2928 78.0000 ? ? ? 41 bmse010268 1
O42 ? O ? ? ? ? 178.0048 254.0000 ? ? ? 42 bmse010268 1
H43 ? H ? ? ? ? 492.7666 252.8182 ? ? ? 43 bmse010268 1
H44 ? H ? ? ? ? 500.0282 279.9202 ? ? ? 44 bmse010268 1
H45 ? H ? ? ? ? 472.9262 287.1818 ? ? ? 45 bmse010268 1
H47 ? H ? ? ? ? 158.1648 30.0000 ? ? ? 46 bmse010268 1
H48 ? H ? ? ? ? 178.0048 10.1600 ? ? ? 47 bmse010268 1
H46 ? H ? ? ? ? 197.8448 30.0000 ? ? ? 48 bmse010268 1
H50 ? H ? ? ? ? 197.8448 350.0000 ? ? ? 49 bmse010268 1
H49 ? H ? ? ? ? 178.0048 369.8400 ? ? ? 50 bmse010268 1
H51 ? H ? ? ? ? 158.1648 350.0000 ? ? ? 51 bmse010268 1
H54 ? H ? ? ? ? 409.6274 300.8182 ? ? ? 52 bmse010268 1
H53 ? H ? ? ? ? 416.8890 327.9202 ? ? ? 53 bmse010268 1
H52 ? H ? ? ? ? 389.7870 335.1818 ? ? ? 54 bmse010268 1
H57 ? H ? ? ? ? 77.0738 143.1818 ? ? ? 55 bmse010268 1
H56 ? H ? ? ? ? 49.9718 135.9202 ? ? ? 56 bmse010268 1
H55 ? H ? ? ? ? 57.2334 108.8182 ? ? ? 57 bmse010268 1
H58 ? H ? ? ? ? 278.3260 311.9199 ? ? ? 58 bmse010268 1
H59 ? H ? ? ? ? 278.3260 260.0801 ? ? ? 59 bmse010268 1
H60 ? H ? ? ? ? 233.4325 337.8400 ? ? ? 60 bmse010268 1
H61 ? H ? ? ? ? 233.4325 234.1600 ? ? ? 61 bmse010268 1
H62 ? H ? ? ? ? 371.9952 186.1600 ? ? ? 62 bmse010268 1
H63 CA H ? ? ? ? 316.5675 186.1600 ? ? ? 63 bmse010268 1
H64 ? H ? ? ? ? 195.1868 167.9199 ? ? ? 64 bmse010268 1
H65 ? H ? ? ? ? 416.8892 212.0801 ? ? ? 65 bmse010268 1
H66 ? H ? ? ? ? 195.1868 116.0801 ? ? ? 66 bmse010268 1
H67 CB H ? ? ? ? 288.8560 241.8400 ? ? ? 67 bmse010268 1
H68 ? H ? ? ? ? 327.1012 263.9199 ? ? ? 68 bmse010268 1
H69 ? H ? ? ? ? 105.3988 167.9199 ? ? ? 69 bmse010268 1
H70 G1 H ? ? ? ? 192.9636 190.8019 ? ? ? 70 bmse010268 1
H71 G2 H ? ? ? ? 218.4693 190.8013 ? ? ? 71 bmse010268 1
H72 B H ? ? ? ? 195.1868 231.9199 ? ? ? 72 bmse010268 1
H73 A H ? ? ? ? 133.1108 196.0801 ? ? ? 73 bmse010268 1
H74 AOH H ? ? ? ? 122.5811 241.8400 ? ? ? 74 bmse010268 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 bmse010268 1
C2 C2 BMRB bmse010268 1
C3 C3 BMRB bmse010268 1
C4 C4 BMRB bmse010268 1
C5 C5 BMRB bmse010268 1
C6 C6 BMRB bmse010268 1
C7 C7 BMRB bmse010268 1
C8 C8 BMRB bmse010268 1
C9 C9 BMRB bmse010268 1
C10 C10 BMRB bmse010268 1
C11 C11 BMRB bmse010268 1
C12 C12 BMRB bmse010268 1
C13 C13 BMRB bmse010268 1
C14 C14 BMRB bmse010268 1
C15 C15 BMRB bmse010268 1
C16 C16 BMRB bmse010268 1
C17 C17 BMRB bmse010268 1
C18 C18 BMRB bmse010268 1
C19 C19 BMRB bmse010268 1
C20 C20 BMRB bmse010268 1
C21 C21 BMRB bmse010268 1
C22 C22 BMRB bmse010268 1
C23 C23 BMRB bmse010268 1
C24 C24 BMRB bmse010268 1
C25 C25 BMRB bmse010268 1
C26 C26 BMRB bmse010268 1
C27 C27 BMRB bmse010268 1
C28 C28 BMRB bmse010268 1
C29 C29 BMRB bmse010268 1
C30 C30 BMRB bmse010268 1
C31 C31 BMRB bmse010268 1
O32 O32 BMRB bmse010268 1
O33 O33 BMRB bmse010268 1
O34 O34 BMRB bmse010268 1
O35 O35 BMRB bmse010268 1
O36 O36 BMRB bmse010268 1
O37 O37 BMRB bmse010268 1
O38 O38 BMRB bmse010268 1
O39 O39 BMRB bmse010268 1
O40 O40 BMRB bmse010268 1
O41 O41 BMRB bmse010268 1
O42 O42 BMRB bmse010268 1
H43 H43 BMRB bmse010268 1
H44 H44 BMRB bmse010268 1
H45 H45 BMRB bmse010268 1
H47 H46 BMRB bmse010268 1
H48 H47 BMRB bmse010268 1
H46 H48 BMRB bmse010268 1
H50 H49 BMRB bmse010268 1
H49 H50 BMRB bmse010268 1
H51 H51 BMRB bmse010268 1
H54 H52 BMRB bmse010268 1
H53 H53 BMRB bmse010268 1
H52 H54 BMRB bmse010268 1
H57 H55 BMRB bmse010268 1
H56 H56 BMRB bmse010268 1
H55 H57 BMRB bmse010268 1
H58 H58 BMRB bmse010268 1
H59 H59 BMRB bmse010268 1
H60 H60 BMRB bmse010268 1
H61 H61 BMRB bmse010268 1
H62 H62 BMRB bmse010268 1
H63 H63 BMRB bmse010268 1
H64 H64 BMRB bmse010268 1
H65 H65 BMRB bmse010268 1
H66 H66 BMRB bmse010268 1
H67 H67 BMRB bmse010268 1
H68 H68 BMRB bmse010268 1
H69 H69 BMRB bmse010268 1
H70 H70 BMRB bmse010268 1
H71 H71 BMRB bmse010268 1
H72 H72 BMRB bmse010268 1
H73 H73 BMRB bmse010268 1
H74 H74 BMRB bmse010268 1
C1 C1 ALATIS bmse010268 1
C2 C2 ALATIS bmse010268 1
C3 C3 ALATIS bmse010268 1
C4 C4 ALATIS bmse010268 1
C5 C5 ALATIS bmse010268 1
C6 C6 ALATIS bmse010268 1
C7 C7 ALATIS bmse010268 1
C8 C8 ALATIS bmse010268 1
C9 C9 ALATIS bmse010268 1
C10 C10 ALATIS bmse010268 1
C11 C11 ALATIS bmse010268 1
C12 C12 ALATIS bmse010268 1
C13 C13 ALATIS bmse010268 1
C14 C14 ALATIS bmse010268 1
C15 C15 ALATIS bmse010268 1
C16 C16 ALATIS bmse010268 1
C17 C17 ALATIS bmse010268 1
C18 C18 ALATIS bmse010268 1
C19 C19 ALATIS bmse010268 1
C20 C20 ALATIS bmse010268 1
C21 C21 ALATIS bmse010268 1
C22 C22 ALATIS bmse010268 1
C23 C23 ALATIS bmse010268 1
C24 C24 ALATIS bmse010268 1
C25 C25 ALATIS bmse010268 1
C26 C26 ALATIS bmse010268 1
C27 C27 ALATIS bmse010268 1
C28 C28 ALATIS bmse010268 1
C29 C29 ALATIS bmse010268 1
C30 C30 ALATIS bmse010268 1
C31 C31 ALATIS bmse010268 1
O32 O32 ALATIS bmse010268 1
O33 O33 ALATIS bmse010268 1
O34 O34 ALATIS bmse010268 1
O35 O35 ALATIS bmse010268 1
O36 O36 ALATIS bmse010268 1
O37 O37 ALATIS bmse010268 1
O38 O38 ALATIS bmse010268 1
O39 O39 ALATIS bmse010268 1
O40 O40 ALATIS bmse010268 1
O41 O41 ALATIS bmse010268 1
O42 O42 ALATIS bmse010268 1
H43 H43 ALATIS bmse010268 1
H44 H44 ALATIS bmse010268 1
H45 H45 ALATIS bmse010268 1
H47 H47 ALATIS bmse010268 1
H48 H48 ALATIS bmse010268 1
H46 H46 ALATIS bmse010268 1
H50 H50 ALATIS bmse010268 1
H49 H49 ALATIS bmse010268 1
H51 H51 ALATIS bmse010268 1
H54 H54 ALATIS bmse010268 1
H53 H53 ALATIS bmse010268 1
H52 H52 ALATIS bmse010268 1
H57 H57 ALATIS bmse010268 1
H56 H56 ALATIS bmse010268 1
H55 H55 ALATIS bmse010268 1
H58 H58 ALATIS bmse010268 1
H59 H59 ALATIS bmse010268 1
H60 H60 ALATIS bmse010268 1
H61 H61 ALATIS bmse010268 1
H62 H62 ALATIS bmse010268 1
H63 H63 ALATIS bmse010268 1
H64 H64 ALATIS bmse010268 1
H65 H65 ALATIS bmse010268 1
H66 H66 ALATIS bmse010268 1
H67 H67 ALATIS bmse010268 1
H68 H68 ALATIS bmse010268 1
H69 H69 ALATIS bmse010268 1
H70 H70 ALATIS bmse010268 1
H71 H71 ALATIS bmse010268 1
H72 H72 ALATIS bmse010268 1
H73 H73 ALATIS bmse010268 1
H74 H74 ALATIS bmse010268 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 ? bmse010268 1
2 covalent SING C2 C20 ? bmse010268 1
3 covalent SING C3 O36 ? bmse010268 1
4 covalent SING C4 O37 ? bmse010268 1
5 covalent SING C5 O38 ? bmse010268 1
6 covalent DOUB C6 C7 ? bmse010268 1
7 covalent SING C6 C8 ? bmse010268 1
8 covalent SING C7 C9 ? bmse010268 1
9 covalent DOUB C8 C23 ? bmse010268 1
10 covalent DOUB C9 C24 ? bmse010268 1
11 covalent DOUB C10 C13 ? bmse010268 1
12 covalent SING C10 C21 ? bmse010268 1
13 covalent DOUB C11 C15 ? bmse010268 1
14 covalent SING C11 C21 ? bmse010268 1
15 covalent DOUB C12 C14 ? bmse010268 1
16 covalent SING C12 C22 ? bmse010268 1
17 covalent SING C13 C25 ? bmse010268 1
18 covalent SING C14 C26 ? bmse010268 1
19 covalent SING C15 C30 ? bmse010268 1
20 covalent DOUB C16 C21 ? bmse010268 1
21 covalent SING C16 C27 ? bmse010268 1
22 covalent DOUB C17 C22 ? bmse010268 1
23 covalent SING C17 C28 ? bmse010268 1
24 covalent SING C18 C29 ? bmse010268 1
25 covalent SING C18 O39 ? bmse010268 1
26 covalent DOUB C19 O32 ? bmse010268 1
27 covalent SING C19 O40 ? bmse010268 1
28 covalent DOUB C20 O33 ? bmse010268 1
29 covalent SING C20 O41 ? bmse010268 1
30 covalent SING C22 C31 ? bmse010268 1
31 covalent SING C23 C24 ? bmse010268 1
32 covalent SING C23 O36 ? bmse010268 1
33 covalent SING C24 O42 ? bmse010268 1
34 covalent DOUB C25 C27 ? bmse010268 1
35 covalent SING C25 O40 ? bmse010268 1
36 covalent DOUB C26 C28 ? bmse010268 1
37 covalent SING C26 O41 ? bmse010268 1
38 covalent SING C27 O37 ? bmse010268 1
39 covalent SING C28 O38 ? bmse010268 1
40 covalent SING C29 C31 ? bmse010268 1
41 covalent SING C29 O42 ? bmse010268 1
42 covalent DOUB C30 O34 ? bmse010268 1
43 covalent SING C30 O39 ? bmse010268 1
44 covalent SING C31 O35 ? bmse010268 1
45 covalent SING C1 H43 ? bmse010268 1
46 covalent SING C1 H44 ? bmse010268 1
47 covalent SING C1 H45 ? bmse010268 1
48 covalent SING C2 H47 ? bmse010268 1
49 covalent SING C2 H48 ? bmse010268 1
50 covalent SING C2 H46 ? bmse010268 1
51 covalent SING C3 H50 ? bmse010268 1
52 covalent SING C3 H49 ? bmse010268 1
53 covalent SING C3 H51 ? bmse010268 1
54 covalent SING C4 H54 ? bmse010268 1
55 covalent SING C4 H53 ? bmse010268 1
56 covalent SING C4 H52 ? bmse010268 1
57 covalent SING C5 H57 ? bmse010268 1
58 covalent SING C5 H56 ? bmse010268 1
59 covalent SING C5 H55 ? bmse010268 1
60 covalent SING C6 H58 ? bmse010268 1
61 covalent SING C7 H59 ? bmse010268 1
62 covalent SING C8 H60 ? bmse010268 1
63 covalent SING C9 H61 ? bmse010268 1
64 covalent SING C10 H62 ? bmse010268 1
65 covalent SING C11 H63 ? bmse010268 1
66 covalent SING C12 H64 ? bmse010268 1
67 covalent SING C13 H65 ? bmse010268 1
68 covalent SING C14 H66 ? bmse010268 1
69 covalent SING C15 H67 ? bmse010268 1
70 covalent SING C16 H68 ? bmse010268 1
71 covalent SING C17 H69 ? bmse010268 1
72 covalent SING C18 H70 ? bmse010268 1
73 covalent SING C18 H71 ? bmse010268 1
74 covalent SING C29 H72 ? bmse010268 1
75 covalent SING C31 H73 ? bmse010268 1
76 covalent SING O35 H74 ? bmse010268 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 1014 'Compound Number' ? lignin_cw_compound_1014 ? 'matching entry' ? bmse010268 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 bmse010268 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse010268
_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_1014 'natural abundance' 1 $lignin_cw_compound_1014 ? Solute Saturated ? ? 1 ? 'Richard F. Helm'
;
3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-(4-acetoxy-3-methoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy) propyl ester
;
n/a bmse010268 1
2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010268 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 bmse010268
_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 bmse010268 1
temperature 297 ? K bmse010268 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse010268
_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 ? ? bmse010268 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse010268 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 bmse010268
_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 bmse010268
_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 ? ? bmse010268 1
2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010268 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 bmse010268
_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 ? ? ? bmse010268 1
C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010268 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 bmse010268
_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 bmse010268 1
2 '1D 13C' 1 $sample_1 bmse010268 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 ? ? bmse010268 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 C18 C 13 63.93 ? ? 1 ? ? ? ? ? G ? bmse010268 1
2 ? 1 1 1 1 1 C31 C 13 73.14 ? ? 1 ? ? ? ? ? A ? bmse010268 1
3 ? 1 1 1 1 1 C29 C 13 83.18 ? ? 1 ? ? ? ? ? B ? bmse010268 1
4 ? 1 1 1 1 1 C15 C 13 118.91 ? ? 1 ? ? ? ? ? CB ? bmse010268 1
5 ? 1 1 1 1 1 C11 C 13 144.79 ? ? 1 ? ? ? ? ? CA ? bmse010268 1
6 ? 1 1 1 1 1 C30 C 13 166.83 ? ? 1 ? ? ? ? ? CG ? bmse010268 1
7 ? 1 1 1 1 1 H73 H 1 5.08 ? ? 1 ? ? ? ? ? A ? bmse010268 1
8 ? 1 1 1 1 1 H74 H 1 4.79 ? ? 1 ? ? ? ? ? AOH ? bmse010268 1
9 ? 1 1 1 1 1 H72 H 1 4.70 ? ? 1 ? ? ? ? ? B ? bmse010268 1
10 ? 1 1 1 1 1 H70 H 1 4.45 ? ? 1 ? ? ? ? ? G1 ? bmse010268 1
11 ? 1 1 1 1 1 H71 H 1 4.58 ? ? 1 ? ? ? ? ? G2 ? bmse010268 1
12 ? 1 1 1 1 1 H67 H 1 6.44 ? ? 1 ? ? ? ? ? CB ? bmse010268 1
13 ? 1 1 1 1 1 H63 H 1 7.47 ? ? 1 ? ? ? ? ? CA ? bmse010268 1
stop_
save_