data_bmse010320
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse010320
_Entry.Title lignin_cw_compound_2067
_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/BMSE010320
_Entry.Details ?
_Entry.BMRB_internal_directory_name lignin_cw_compound_2067
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 ? ? bmse010320
2 Stephane Quideau ? ? bmse010320
3 John Ralph ? ? bmse010320
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 bmse010320
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse010320
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 20 bmse010320
'1H chemical shifts' 19 bmse010320
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' bmse010320
2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010320
3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010320
4 . . 2011-12-08 2009-05-26 update BMRB
;
Changing chemcomp name from 1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone for database consistency
;
bmse010320
5 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010320
6 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010320
7 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010320
8 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010320
9 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010320
10 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010320
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse010320
_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. ? bmse010320 1
2 John Ralph ? ? ? bmse010320 1
3 Larry Landucci ? L. ? bmse010320 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse010320
_Assembly.ID 1
_Assembly.Name lignin_cw_compound_2067
_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_2067 1 $lignin_cw_compound_2067 yes native no no ? ? ? bmse010320 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_lignin_cw_compound_2067
_Entity.Sf_category entity
_Entity.Sf_framecode lignin_cw_compound_2067
_Entity.Entry_ID bmse010320
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name 1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone
_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 bmse010320 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 bmse010320
_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_2067 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010320 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 bmse010320
_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_2067 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010320 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 bmse010320
_Chem_comp.ID 1
_Chem_comp.Provenance BMRB
_Chem_comp.Name lignin_cw_compound_2067
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InChI_code InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/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 'C20 H22 O8'
_Chem_comp.Formula_weight 390.38388
_Chem_comp.Formula_mono_iso_wt_nat 390.131467683
_Chem_comp.Formula_mono_iso_wt_13C 410.198564439
_Chem_comp.Formula_mono_iso_wt_15N 390.131467683
_Chem_comp.Formula_mono_iso_wt_13C_15N 410.198564439
_Chem_comp.Image_file_name bmse010320.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name bmse010320.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details 'b-O-4 Dimers, 3-Carbon Sidechain, a-C=O'
_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
1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone synonym bmse010320 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/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3
;
INCHI na na bmse010320 1
InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/s1 INCHI ALATIS 3.003 bmse010320 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
1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone Beilstein bmse010320 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=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC bmse010320 1
Isomeric CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC bmse010320 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 ? ? ? ? 316.5680 350.0000 ? ? ? 1 bmse010320 1
C2 B3OMe C ? ? ? ? 261.1440 30.0000 ? ? ? 2 bmse010320 1
C3 OMe C ? ? ? ? 205.7168 254.0000 ? ? ? 3 bmse010320 1
C4 OMe C ? ? ? ? 371.9952 254.0000 ? ? ? 4 bmse010320 1
C5 B1 C ? ? ? ? 178.0048 78.0000 ? ? ? 5 bmse010320 1
C6 ? C ? ? ? ? 178.0048 110.0000 ? ? ? 6 bmse010320 1
C7 B2 C ? ? ? ? 205.7168 62.0000 ? ? ? 7 bmse010320 1
C8 B5 C ? ? ? ? 205.7168 126.0000 ? ? ? 8 bmse010320 1
C9 B6 C ? ? ? ? 261.1440 222.0000 ? ? ? 9 bmse010320 1
C10 A6 C ? ? ? ? 316.5680 222.0000 ? ? ? 10 bmse010320 1
C11 G C ? ? ? ? 233.4320 174.0000 ? ? ? 11 bmse010320 1
C12 AcC=O C ? ? ? ? 316.5680 318.0000 ? ? ? 12 bmse010320 1
C13 A1 C ? ? ? ? 288.8560 206.0000 ? ? ? 13 bmse010320 1
C14 B3 C ? ? ? ? 233.4320 78.0000 ? ? ? 14 bmse010320 1
C15 B4 C ? ? ? ? 233.4320 110.0000 ? ? ? 15 bmse010320 1
C16 A3 C ? ? ? ? 261.1440 254.0000 ? ? ? 16 bmse010320 1
C17 A5 C ? ? ? ? 316.5680 254.0000 ? ? ? 17 bmse010320 1
C18 B C ? ? ? ? 261.1440 158.0000 ? ? ? 18 bmse010320 1
C19 A C ? ? ? ? 288.8560 174.0000 ? ? ? 19 bmse010320 1
C20 A4 C ? ? ? ? 288.8560 270.0000 ? ? ? 20 bmse010320 1
O21 ? O ? ? ? ? 205.7168 158.0000 ? ? ? 21 bmse010320 1
O22 ? O ? ? ? ? 344.2832 302.0000 ? ? ? 22 bmse010320 1
O23 ? O ? ? ? ? 316.5680 158.0000 ? ? ? 23 bmse010320 1
O24 ? O ? ? ? ? 261.1440 62.0000 ? ? ? 24 bmse010320 1
O25 ? O ? ? ? ? 233.4320 270.0000 ? ? ? 25 bmse010320 1
O26 ? O ? ? ? ? 344.2832 270.0000 ? ? ? 26 bmse010320 1
O27 ? O ? ? ? ? 288.8560 302.0000 ? ? ? 27 bmse010320 1
O28 ? O ? ? ? ? 261.1440 126.0000 ? ? ? 28 bmse010320 1
H31 ? H ? ? ? ? 336.4080 350.0000 ? ? ? 29 bmse010320 1
H30 ? H ? ? ? ? 316.5680 369.8400 ? ? ? 30 bmse010320 1
H29 ? H ? ? ? ? 296.7280 350.0000 ? ? ? 31 bmse010320 1
H33 B3OMe H ? ? ? ? 241.3040 30.0000 ? ? ? 32 bmse010320 1
H32 B3OMe H ? ? ? ? 261.1440 10.1600 ? ? ? 33 bmse010320 1
H34 B3OMe H ? ? ? ? 280.9840 30.0000 ? ? ? 34 bmse010320 1
H35 OMe H ? ? ? ? 195.7974 271.1823 ? ? ? 35 bmse010320 1
H36 OMe H ? ? ? ? 188.5345 244.0806 ? ? ? 36 bmse010320 1
H37 OMe H ? ? ? ? 215.6362 236.8177 ? ? ? 37 bmse010320 1
H39 OMe H ? ? ? ? 362.0750 236.8182 ? ? ? 38 bmse010320 1
H40 OMe H ? ? ? ? 389.1770 244.0798 ? ? ? 39 bmse010320 1
H38 OMe H ? ? ? ? 381.9154 271.1818 ? ? ? 40 bmse010320 1
H41 B1 H ? ? ? ? 160.8228 68.0801 ? ? ? 41 bmse010320 1
H42 B6 H ? ? ? ? 160.8228 119.9199 ? ? ? 42 bmse010320 1
H43 B2 H ? ? ? ? 205.7163 42.1600 ? ? ? 43 bmse010320 1
H44 B5 H ? ? ? ? 205.7163 145.8400 ? ? ? 44 bmse010320 1
H45 A2 H ? ? ? ? 243.9620 212.0801 ? ? ? 45 bmse010320 1
H46 A6 H ? ? ? ? 333.7500 212.0801 ? ? ? 46 bmse010320 1
H47 G H ? ? ? ? 246.1852 189.1981 ? ? ? 47 bmse010320 1
H48 G H ? ? ? ? 220.6796 189.1987 ? ? ? 48 bmse010320 1
H49 B H ? ? ? ? 278.3260 148.0801 ? ? ? 49 bmse010320 1
H50 GOH H ? ? ? ? 188.5352 167.9206 ? ? ? 50 bmse010320 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 bmse010320 1
C2 C2 BMRB bmse010320 1
C3 C3 BMRB bmse010320 1
C4 C4 BMRB bmse010320 1
C5 C5 BMRB bmse010320 1
C6 C6 BMRB bmse010320 1
C7 C7 BMRB bmse010320 1
C8 C8 BMRB bmse010320 1
C9 C9 BMRB bmse010320 1
C10 C10 BMRB bmse010320 1
C11 C11 BMRB bmse010320 1
C12 C12 BMRB bmse010320 1
C13 C13 BMRB bmse010320 1
C14 C14 BMRB bmse010320 1
C15 C15 BMRB bmse010320 1
C16 C16 BMRB bmse010320 1
C17 C17 BMRB bmse010320 1
C18 C18 BMRB bmse010320 1
C19 C19 BMRB bmse010320 1
C20 C20 BMRB bmse010320 1
O21 O21 BMRB bmse010320 1
O22 O22 BMRB bmse010320 1
O23 O23 BMRB bmse010320 1
O24 O24 BMRB bmse010320 1
O25 O25 BMRB bmse010320 1
O26 O26 BMRB bmse010320 1
O27 O27 BMRB bmse010320 1
O28 O28 BMRB bmse010320 1
H31 H29 BMRB bmse010320 1
H30 H30 BMRB bmse010320 1
H29 H31 BMRB bmse010320 1
H33 H32 BMRB bmse010320 1
H32 H33 BMRB bmse010320 1
H34 H34 BMRB bmse010320 1
H35 H35 BMRB bmse010320 1
H36 H36 BMRB bmse010320 1
H37 H37 BMRB bmse010320 1
H39 H38 BMRB bmse010320 1
H40 H39 BMRB bmse010320 1
H38 H40 BMRB bmse010320 1
H41 H41 BMRB bmse010320 1
H42 H42 BMRB bmse010320 1
H43 H43 BMRB bmse010320 1
H44 H44 BMRB bmse010320 1
H45 H45 BMRB bmse010320 1
H46 H46 BMRB bmse010320 1
H47 H47 BMRB bmse010320 1
H48 H48 BMRB bmse010320 1
H49 H49 BMRB bmse010320 1
H50 H50 BMRB bmse010320 1
C1 C1 ALATIS bmse010320 1
C2 C2 ALATIS bmse010320 1
C3 C3 ALATIS bmse010320 1
C4 C4 ALATIS bmse010320 1
C5 C5 ALATIS bmse010320 1
C6 C6 ALATIS bmse010320 1
C7 C7 ALATIS bmse010320 1
C8 C8 ALATIS bmse010320 1
C9 C9 ALATIS bmse010320 1
C10 C10 ALATIS bmse010320 1
C11 C11 ALATIS bmse010320 1
C12 C12 ALATIS bmse010320 1
C13 C13 ALATIS bmse010320 1
C14 C14 ALATIS bmse010320 1
C15 C15 ALATIS bmse010320 1
C16 C16 ALATIS bmse010320 1
C17 C17 ALATIS bmse010320 1
C18 C18 ALATIS bmse010320 1
C19 C19 ALATIS bmse010320 1
C20 C20 ALATIS bmse010320 1
O21 O21 ALATIS bmse010320 1
O22 O22 ALATIS bmse010320 1
O23 O23 ALATIS bmse010320 1
O24 O24 ALATIS bmse010320 1
O25 O25 ALATIS bmse010320 1
O26 O26 ALATIS bmse010320 1
O27 O27 ALATIS bmse010320 1
O28 O28 ALATIS bmse010320 1
H31 H31 ALATIS bmse010320 1
H30 H30 ALATIS bmse010320 1
H29 H29 ALATIS bmse010320 1
H33 H33 ALATIS bmse010320 1
H32 H32 ALATIS bmse010320 1
H34 H34 ALATIS bmse010320 1
H35 H35 ALATIS bmse010320 1
H36 H36 ALATIS bmse010320 1
H37 H37 ALATIS bmse010320 1
H39 H39 ALATIS bmse010320 1
H40 H40 ALATIS bmse010320 1
H38 H38 ALATIS bmse010320 1
H41 H41 ALATIS bmse010320 1
H42 H42 ALATIS bmse010320 1
H43 H43 ALATIS bmse010320 1
H44 H44 ALATIS bmse010320 1
H45 H45 ALATIS bmse010320 1
H46 H46 ALATIS bmse010320 1
H47 H47 ALATIS bmse010320 1
H48 H48 ALATIS bmse010320 1
H49 H49 ALATIS bmse010320 1
H50 H50 ALATIS bmse010320 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 C12 ? bmse010320 1
2 covalent SING C2 O24 ? bmse010320 1
3 covalent SING C3 O25 ? bmse010320 1
4 covalent SING C4 O26 ? bmse010320 1
5 covalent DOUB C5 C6 ? bmse010320 1
6 covalent SING C5 C7 ? bmse010320 1
7 covalent SING C6 C8 ? bmse010320 1
8 covalent DOUB C7 C14 ? bmse010320 1
9 covalent DOUB C8 C15 ? bmse010320 1
10 covalent DOUB C9 C13 ? bmse010320 1
11 covalent SING C9 C16 ? bmse010320 1
12 covalent SING C10 C13 ? bmse010320 1
13 covalent DOUB C10 C17 ? bmse010320 1
14 covalent SING C11 C18 ? bmse010320 1
15 covalent SING C11 O21 ? bmse010320 1
16 covalent DOUB C12 O22 ? bmse010320 1
17 covalent SING C12 O27 ? bmse010320 1
18 covalent SING C13 C19 ? bmse010320 1
19 covalent SING C14 C15 ? bmse010320 1
20 covalent SING C14 O24 ? bmse010320 1
21 covalent SING C15 O28 ? bmse010320 1
22 covalent DOUB C16 C20 ? bmse010320 1
23 covalent SING C16 O25 ? bmse010320 1
24 covalent SING C17 C20 ? bmse010320 1
25 covalent SING C17 O26 ? bmse010320 1
26 covalent SING C18 C19 ? bmse010320 1
27 covalent SING C18 O28 ? bmse010320 1
28 covalent DOUB C19 O23 ? bmse010320 1
29 covalent SING C20 O27 ? bmse010320 1
30 covalent SING C1 H31 ? bmse010320 1
31 covalent SING C1 H30 ? bmse010320 1
32 covalent SING C1 H29 ? bmse010320 1
33 covalent SING C2 H33 ? bmse010320 1
34 covalent SING C2 H32 ? bmse010320 1
35 covalent SING C2 H34 ? bmse010320 1
36 covalent SING C3 H35 ? bmse010320 1
37 covalent SING C3 H36 ? bmse010320 1
38 covalent SING C3 H37 ? bmse010320 1
39 covalent SING C4 H39 ? bmse010320 1
40 covalent SING C4 H40 ? bmse010320 1
41 covalent SING C4 H38 ? bmse010320 1
42 covalent SING C5 H41 ? bmse010320 1
43 covalent SING C6 H42 ? bmse010320 1
44 covalent SING C7 H43 ? bmse010320 1
45 covalent SING C8 H44 ? bmse010320 1
46 covalent SING C9 H45 ? bmse010320 1
47 covalent SING C10 H46 ? bmse010320 1
48 covalent SING C11 H47 ? bmse010320 1
49 covalent SING C11 H48 ? bmse010320 1
50 covalent SING C18 H49 ? bmse010320 1
51 covalent SING O21 H50 ? bmse010320 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 2067 'Compound Number' ? lignin_cw_compound_2067 ? 'matching entry' ? bmse010320 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 bmse010320 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse010320
_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_2067 'natural abundance' 1 $lignin_cw_compound_2067 ? Solute Saturated ? ? 1 ? 'Stephane Quideau' 1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone n/a bmse010320 1
2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010320 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 bmse010320
_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 bmse010320 1
temperature 297 ? K bmse010320 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse010320
_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 ? ? bmse010320 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse010320 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 bmse010320
_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 bmse010320
_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 ? ? bmse010320 1
2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010320 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 bmse010320
_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 ? ? ? bmse010320 1
C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010320 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 bmse010320
_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 bmse010320 1
2 '1D 13C' 1 $sample_1 bmse010320 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 ? ? bmse010320 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 20.20 ? ? 1 ? ? ? ? ? AcMe ? bmse010320 1
2 ? 1 1 1 1 1 C2 C 13 56.11 ? ? 1 ? ? ? ? ? B3OMe ? bmse010320 1
3 ? 1 1 1 1 1 C3 C 13 56.62 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
4 ? 1 1 1 1 1 C4 C 13 56.62 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
5 ? 1 1 1 1 1 C11 C 13 63.90 ? ? 1 ? ? ? ? ? G ? bmse010320 1
6 ? 1 1 1 1 1 C18 C 13 84.04 ? ? 1 ? ? ? ? ? B ? bmse010320 1
7 ? 1 1 1 1 1 C9 C 13 106.56 ? ? 1 ? ? ? ? ? A2 ? bmse010320 1
8 ? 1 1 1 1 1 C10 C 13 106.56 ? ? 1 ? ? ? ? ? A6 ? bmse010320 1
9 ? 1 1 1 1 1 C7 C 13 113.67 ? ? 1 ? ? ? ? ? B2 ? bmse010320 1
10 ? 1 1 1 1 1 C8 C 13 117.03 ? ? 1 ? ? ? ? ? B5 ? bmse010320 1
11 ? 1 1 1 1 1 C9 C 13 121.61 ? ? 1 ? ? ? ? ? B6 ? bmse010320 1
12 ? 1 1 1 1 1 C5 C 13 123.24 ? ? 1 ? ? ? ? ? B1 ? bmse010320 1
13 ? 1 1 1 1 1 C20 C 13 133.99 ? ? 1 ? ? ? ? ? A4 ? bmse010320 1
14 ? 1 1 1 1 1 C13 C 13 134.39 ? ? 1 ? ? ? ? ? A1 ? bmse010320 1
15 ? 1 1 1 1 1 C15 C 13 148.26 ? ? 1 ? ? ? ? ? B4 ? bmse010320 1
16 ? 1 1 1 1 1 C14 C 13 151.03 ? ? 1 ? ? ? ? ? B3 ? bmse010320 1
17 ? 1 1 1 1 1 C16 C 13 153.25 ? ? 1 ? ? ? ? ? A3 ? bmse010320 1
18 ? 1 1 1 1 1 C17 C 13 153.25 ? ? 1 ? ? ? ? ? A5 ? bmse010320 1
19 ? 1 1 1 1 1 C12 C 13 168.15 ? ? 1 ? ? ? ? ? AcC=O ? bmse010320 1
20 ? 1 1 1 1 1 C19 C 13 196.77 ? ? 1 ? ? ? ? ? A ? bmse010320 1
21 ? 1 1 1 1 1 H33 H 1 3.77 ? ? 1 ? ? ? ? ? B3OMe ? bmse010320 1
22 ? 1 1 1 1 1 H32 H 1 3.77 ? ? 1 ? ? ? ? ? B3OMe ? bmse010320 1
23 ? 1 1 1 1 1 H34 H 1 3.77 ? ? 1 ? ? ? ? ? B3OMe ? bmse010320 1
24 ? 1 1 1 1 1 H35 H 1 3.85 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
25 ? 1 1 1 1 1 H36 H 1 3.85 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
26 ? 1 1 1 1 1 H37 H 1 3.85 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
27 ? 1 1 1 1 1 H39 H 1 3.85 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
28 ? 1 1 1 1 1 H40 H 1 3.85 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
29 ? 1 1 1 1 1 H38 H 1 3.85 ? ? 1 ? ? ? ? ? OMe ? bmse010320 1
30 ? 1 1 1 1 1 H47 H 1 4.10 ? ? 1 ? ? ? ? ? G ? bmse010320 1
31 ? 1 1 1 1 1 H48 H 1 4.10 ? ? 1 ? ? ? ? ? G ? bmse010320 1
32 ? 1 1 1 1 1 H50 H 1 4.28 ? ? 1 ? ? ? ? ? GOH ? bmse010320 1
33 ? 1 1 1 1 1 H49 H 1 5.56 ? ? 1 ? ? ? ? ? B ? bmse010320 1
34 ? 1 1 1 1 1 H45 H 1 7.49 ? ? 1 ? ? ? ? ? A2 ? bmse010320 1
35 ? 1 1 1 1 1 H46 H 1 7.49 ? ? 1 ? ? ? ? ? A6 ? bmse010320 1
36 ? 1 1 1 1 1 H42 H 1 6.80 ? ? 1 ? ? ? ? ? B6 ? bmse010320 1
37 ? 1 1 1 1 1 H41 H 1 6.41 ? ? 1 ? ? ? ? ? B1 ? bmse010320 1
38 ? 1 1 1 1 1 H44 H 1 6.41 ? ? 1 ? ? ? ? ? B5 ? bmse010320 1
39 ? 1 1 1 1 1 H43 H 1 6.96 ? ? 1 ? ? ? ? ? B2 ? bmse010320 1
stop_
save_