data_bmse000946 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000946 _Entry.Title D_maltose _Entry.Version_type update _Entry.Submission_date 2012-04-25 _Entry.Accession_date 2012-04-25 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name D_maltose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000946 2 Mark Anderson M. E. ? bmse000946 3 John Markley J. L. ? bmse000946 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000946 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 105 bmse000946 "1H chemical shifts" 27 bmse000946 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-04-25 2012-04-25 original BMRB "Original spectra from BMRB" bmse000946 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080947 to database loop" bmse000946 3 2012-10-12 2012-10-12 update BMRB "Set assigned_chemical_shifts with data from bmse000017" bmse000946 4 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000946 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000946 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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 D. Wheeler D. L. ? bmse000946 1 2 T. Barrett T. ? ? bmse000946 1 3 D. Benson D. A. ? bmse000946 1 4 S. Bryant S. H. ? bmse000946 1 5 K. Canese K. ? ? bmse000946 1 6 V. Chetvenin V. ? ? bmse000946 1 7 D. Church D. M. ? bmse000946 1 8 M. DiCuccio M. ? ? bmse000946 1 9 R. Edgar R. ? ? bmse000946 1 10 S. Federhen S. ? ? bmse000946 1 11 L. Geer L. Y. ? bmse000946 1 12 W. Helmberg W. ? ? bmse000946 1 13 Y. Kapustin Y. ? ? bmse000946 1 14 D. Kenton D. L. ? bmse000946 1 15 O. Khovayko O. ? ? bmse000946 1 16 D. Lipman D. J. ? bmse000946 1 17 T. Madden T. L. ? bmse000946 1 18 D. Maglott D. R. ? bmse000946 1 19 J. Ostell J. ? ? bmse000946 1 20 K. Pruitt K. D. ? bmse000946 1 21 G. Schuler G. D. ? bmse000946 1 22 L. Schriml L. M. ? bmse000946 1 23 E. Sequeira E. ? ? bmse000946 1 24 S. Sherry S. T. ? bmse000946 1 25 K. Sirotkin K. ? ? bmse000946 1 26 A. Souvorov A. ? ? bmse000946 1 27 G. Starchenko G. ? ? bmse000946 1 28 T. Suzek T. O. ? bmse000946 1 29 R. Tatusov R. ? ? bmse000946 1 30 T. Tatusova T. A. ? bmse000946 1 31 L. Bagner L. ? ? bmse000946 1 32 E. Yaschenko E. ? ? bmse000946 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000946 _Assembly.ID 1 _Assembly.Name D-(+)-Maltose _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 D_maltose 1 $D_maltose yes native no no . . . bmse000946 1 stop_ save_ save_D_maltose _Entity.Sf_category entity _Entity.Sf_framecode D_maltose _Entity.Entry_ID bmse000946 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-(+)-maltose _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 bmse000946 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 bmse000946 _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 $D_maltose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000946 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 bmse000946 _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 $D_maltose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000946 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000946 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Maltose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/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 no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.2964800000 _Chem_comp.Formula_mono_iso_wt_nat 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C 354.156469603 _Chem_comp.Formula_mono_iso_wt_15N 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603 _Chem_comp.Image_file_name standards/D_maltose/lit/3508.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_maltose/lit/3508.mol _Chem_comp.Struct_file_format mol _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 4-(alpha-D-Glucosido)-D-glucose synonym bmse000946 1 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose synonym bmse000946 1 Finetose synonym bmse000946 1 D-Maltose synonym bmse000946 1 MALTOSE synonym bmse000946 1 4-O-alpha-D-Glucopyranosyl-D-glucose synonym bmse000946 1 Maltobiose synonym bmse000946 1 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose synonym bmse000946 1 "Sunmalt S" synonym bmse000946 1 "D-Glucose, 4-O-alpha-D-glucopyranosyl-" synonym bmse000946 1 "Malt sugar" synonym bmse000946 1 Cextromaltose synonym bmse000946 1 Sunmalt synonym bmse000946 1 "Advanctose 100" synonym bmse000946 1 "Maltose, pure" synonym bmse000946 1 Maltodiose synonym bmse000946 1 "Finetose F" synonym bmse000946 1 D-(+)-Maltose synonym bmse000946 1 Maltose synonym bmse000946 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 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000946 1 ; (2R,3R,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000946 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000946 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000946 1 ; (3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol ; IUPAC_SYSTEMATIC bmse000946 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmse000946 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000946 1 stop_ loop_ _Chem_comp_atom.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.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 6.8671 0.5000 bmse000946 1 C2 C ? ? ? ? 6.0010 1.0000 bmse000946 1 O3 O ? ? ? ? 6.8671 -0.5000 bmse000946 1 C4 C ? ? ? ? 7.7331 1.0000 bmse000946 1 O5 O ? ? ? ? 6.0010 2.0000 bmse000946 1 C6 C ? ? ? ? 5.1350 0.5000 bmse000946 1 C7 C ? ? ? ? 6.0010 -1.0000 bmse000946 1 C8 C ? ? ? ? 7.7331 2.0000 bmse000946 1 O9 O ? ? ? ? 8.5991 0.5000 bmse000946 1 C10 C ? ? ? ? 6.8671 2.5000 bmse000946 1 O11 O ? ? ? ? 4.2690 1.0000 bmse000946 1 O12 O ? ? ? ? 5.1350 -0.5000 bmse000946 1 C13 C ? ? ? ? 6.0010 -2.0000 bmse000946 1 O14 O ? ? ? ? 8.5991 2.5000 bmse000946 1 O15 O ? ? ? ? 6.8671 3.5000 bmse000946 1 C16 C ? ? ? ? 4.2690 -1.0000 bmse000946 1 C17 C ? ? ? ? 5.1350 -2.5000 bmse000946 1 O18 O ? ? ? ? 6.8671 -2.5000 bmse000946 1 C19 C ? ? ? ? 4.2690 -2.0000 bmse000946 1 C20 C ? ? ? ? 3.4030 -0.5000 bmse000946 1 O21 O ? ? ? ? 5.1350 -3.5000 bmse000946 1 O22 O ? ? ? ? 3.4030 -2.5000 bmse000946 1 O23 O ? ? ? ? 2.5369 -1.0000 bmse000946 1 H24 H ? ? ? ? 6.3301 0.1900 bmse000946 1 H25 H ? ? ? ? 5.4641 1.3100 bmse000946 1 H26 H ? ? ? ? 7.7331 0.3800 bmse000946 1 H27 H ? ? ? ? 4.7365 0.0251 bmse000946 1 H28 H ? ? ? ? 5.5335 0.0251 bmse000946 1 H29 H ? ? ? ? 6.5380 -1.3100 bmse000946 1 H30 H ? ? ? ? 7.7331 2.6200 bmse000946 1 H31 H ? ? ? ? 9.1360 0.8100 bmse000946 1 H32 H ? ? ? ? 7.4040 2.8100 bmse000946 1 H33 H ? ? ? ? 4.2690 1.6200 bmse000946 1 H34 H ? ? ? ? 6.5380 -1.6900 bmse000946 1 H35 H ? ? ? ? 8.5991 3.1200 bmse000946 1 H36 H ? ? ? ? 6.3301 3.8100 bmse000946 1 H37 H ? ? ? ? 4.2690 -0.3800 bmse000946 1 H38 H ? ? ? ? 5.6719 -2.8100 bmse000946 1 H39 H ? ? ? ? 6.8671 -3.1200 bmse000946 1 H40 H ? ? ? ? 4.2690 -2.6200 bmse000946 1 H41 H ? ? ? ? 3.8015 -0.0251 bmse000946 1 H42 H ? ? ? ? 3.0044 -0.0251 bmse000946 1 H43 H ? ? ? ? 4.5981 -3.8100 bmse000946 1 H44 H ? ? ? ? 3.4030 -3.1200 bmse000946 1 H45 H ? ? ? ? 2.0000 -0.6900 bmse000946 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 bmse000946 1 C2 C2 BMRB bmse000946 1 O3 O3 BMRB bmse000946 1 C4 C4 BMRB bmse000946 1 O5 O5 BMRB bmse000946 1 C6 C6 BMRB bmse000946 1 C7 C7 BMRB bmse000946 1 C8 C8 BMRB bmse000946 1 O9 O9 BMRB bmse000946 1 C10 C10 BMRB bmse000946 1 O11 O11 BMRB bmse000946 1 O12 O12 BMRB bmse000946 1 C13 C13 BMRB bmse000946 1 O14 O14 BMRB bmse000946 1 O15 O15 BMRB bmse000946 1 C16 C16 BMRB bmse000946 1 C17 C17 BMRB bmse000946 1 O18 O18 BMRB bmse000946 1 C19 C19 BMRB bmse000946 1 C20 C20 BMRB bmse000946 1 O21 O21 BMRB bmse000946 1 O22 O22 BMRB bmse000946 1 O23 O23 BMRB bmse000946 1 H24 H24 BMRB bmse000946 1 H25 H25 BMRB bmse000946 1 H26 H26 BMRB bmse000946 1 H27 H27 BMRB bmse000946 1 H28 H28 BMRB bmse000946 1 H29 H29 BMRB bmse000946 1 H30 H30 BMRB bmse000946 1 H31 H31 BMRB bmse000946 1 H32 H32 BMRB bmse000946 1 H33 H33 BMRB bmse000946 1 H34 H34 BMRB bmse000946 1 H35 H35 BMRB bmse000946 1 H36 H36 BMRB bmse000946 1 H37 H37 BMRB bmse000946 1 H38 H38 BMRB bmse000946 1 H39 H39 BMRB bmse000946 1 H40 H40 BMRB bmse000946 1 H41 H41 BMRB bmse000946 1 H42 H42 BMRB bmse000946 1 H43 H43 BMRB bmse000946 1 H44 H44 BMRB bmse000946 1 H45 H45 BMRB bmse000946 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 C2 ? bmse000946 1 2 covalent SING C1 O3 ? bmse000946 1 3 covalent SING C1 C4 ? bmse000946 1 4 covalent SING C1 H24 ? bmse000946 1 5 covalent SING C2 O5 ? bmse000946 1 6 covalent SING C2 C6 ? bmse000946 1 7 covalent SING C2 H25 ? bmse000946 1 8 covalent SING O3 C7 ? bmse000946 1 9 covalent SING C4 C8 ? bmse000946 1 10 covalent SING C4 O9 ? bmse000946 1 11 covalent SING C4 H26 ? bmse000946 1 12 covalent SING O5 C10 ? bmse000946 1 13 covalent SING C6 O11 ? bmse000946 1 14 covalent SING C6 H27 ? bmse000946 1 15 covalent SING C6 H28 ? bmse000946 1 16 covalent SING C7 O12 ? bmse000946 1 17 covalent SING C7 C13 ? bmse000946 1 18 covalent SING C7 H29 ? bmse000946 1 19 covalent SING C8 C10 ? bmse000946 1 20 covalent SING C8 O14 ? bmse000946 1 21 covalent SING C8 H30 ? bmse000946 1 22 covalent SING O9 H31 ? bmse000946 1 23 covalent SING C10 O15 ? bmse000946 1 24 covalent SING C10 H32 ? bmse000946 1 25 covalent SING O11 H33 ? bmse000946 1 26 covalent SING O12 C16 ? bmse000946 1 27 covalent SING C13 C17 ? bmse000946 1 28 covalent SING C13 O18 ? bmse000946 1 29 covalent SING C13 H34 ? bmse000946 1 30 covalent SING O14 H35 ? bmse000946 1 31 covalent SING O15 H36 ? bmse000946 1 32 covalent SING C16 C19 ? bmse000946 1 33 covalent SING C16 C20 ? bmse000946 1 34 covalent SING C16 H37 ? bmse000946 1 35 covalent SING C17 C19 ? bmse000946 1 36 covalent SING C17 O21 ? bmse000946 1 37 covalent SING C17 H38 ? bmse000946 1 38 covalent SING O18 H39 ? bmse000946 1 39 covalent SING C19 O22 ? bmse000946 1 40 covalent SING C19 H40 ? bmse000946 1 41 covalent SING C20 O23 ? bmse000946 1 42 covalent SING C20 H41 ? bmse000946 1 43 covalent SING C20 H42 ? bmse000946 1 44 covalent SING O21 H43 ? bmse000946 1 45 covalent SING O22 H44 ? bmse000946 1 46 covalent SING O23 H45 ? bmse000946 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 no PubChem 144080947 sid ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no PubChem 149177 sid ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no PubChem 6255 cid ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no PubChem 3508 sid ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no KEGG C00208 "compound ID" ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no "CAS Registry" 69-79-4 "registry number" ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no "CAS Registry" 73824-72-3 "registry number" ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no "CAS Registry" 77072-48-1 "registry number" ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no CHEBI 17306 ? ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no EINECS 200-716-5 ? ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no "Beilstein Handbook Reference" 5-17-07-00189 ? ? D-(+)-Maltose ? "matching entry" ? bmse000946 1 no PDB MAL "Chemical Component" ? D-(+)-Maltose ? "matching entry" ? bmse000946 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 bmse000946 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000946 _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 Maltose "natural abundance" 1 $D_maltose ? Solute 100 ? ? mM ? sigma "D-(+)-Maltose monohydrate" ? bmse000946 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000946 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000946 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000946 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000946 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 bmse000946 _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 7.4 ? pH bmse000946 1 temperature 298 ? K bmse000946 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000946 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000946 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000946 1 Processing bmse000946 1 "Data analysis" bmse000946 1 "Peak picking" bmse000946 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000946 _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_DMX_600 ? ? bmse000946 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 9 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000946 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/D_maltose/nmr/bmse000946/1H/* "Time-domain (raw spectral data)" ? bmse000946 1 1 standards/D_maltose/nmr/bmse000946/spectra_png/1H/00.png "Spectral image" ? bmse000946 1 1 standards/D_maltose/nmr/bmse000946/spectra_png/1H/01.png "Spectral image" ? bmse000946 1 1 standards/D_maltose/nmr/bmse000946/spectra_png/1H/02.png "Spectral image" ? bmse000946 1 2 standards/D_maltose/nmr/bmse000946/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000946 1 2 standards/D_maltose/nmr/bmse000946/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000946 1 2 standards/D_maltose/nmr/bmse000946/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000946 1 3 standards/D_maltose/nmr/bmse000946/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000946 1 3 standards/D_maltose/nmr/bmse000946/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000946 1 3 standards/D_maltose/nmr/bmse000946/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000946 1 4 standards/D_maltose/nmr/bmse000946/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000946 1 4 standards/D_maltose/nmr/bmse000946/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000946 1 4 standards/D_maltose/nmr/bmse000946/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000946 1 5 standards/D_maltose/nmr/bmse000946/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000946 1 5 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000946 1 5 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000946 1 6 standards/D_maltose/nmr/bmse000946/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000946 1 6 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000946 1 6 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000946 1 7 standards/D_maltose/nmr/bmse000946/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000946 1 7 standards/D_maltose/nmr/bmse000946/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000946 1 7 standards/D_maltose/nmr/bmse000946/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000946 1 8 standards/D_maltose/nmr/bmse000946/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000946 1 8 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000946 1 8 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000946 1 9 standards/D_maltose/nmr/bmse000946/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000946 1 9 standards/D_maltose/nmr/bmse000946/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000946 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000946 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000946 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000946 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000946 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000017' 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 C1 C 13 79.490 ? ? 4 ? ? ? C1 ? bmse000946 1 2 1 1 1 C1 C 13 79.288 ? ? 4 ? ? ? C1 ? bmse000946 1 3 1 1 1 C1 C 13 78.956 ? ? 4 ? ? ? C1 ? bmse000946 1 4 1 1 1 C1 C 13 77.280 ? ? 4 ? ? ? C1 ? bmse000946 1 5 1 1 1 C1 C 13 76.727 ? ? 4 ? ? ? C1 ? bmse000946 1 6 1 1 1 C1 C 13 75.978 ? ? 4 ? ? ? C1 ? bmse000946 1 7 1 1 1 C1 C 13 75.562 ? ? 4 ? ? ? C1 ? bmse000946 1 8 1 1 1 C1 C 13 75.396 ? ? 4 ? ? ? C1 ? bmse000946 1 9 1 1 1 C1 C 13 74.422 ? ? 4 ? ? ? C1 ? bmse000946 1 10 1 1 1 C1 C 13 74.014 ? ? 4 ? ? ? C1 ? bmse000946 1 11 1 1 1 C1 C 13 72.662 ? ? 4 ? ? ? C1 ? bmse000946 1 12 1 1 1 C1 C 13 72.033 ? ? 4 ? ? ? C1 ? bmse000946 1 13 1 1 1 C2 C 13 79.490 ? ? 4 ? ? ? C2 ? bmse000946 1 14 1 1 1 C2 C 13 79.288 ? ? 4 ? ? ? C2 ? bmse000946 1 15 1 1 1 C2 C 13 78.956 ? ? 4 ? ? ? C2 ? bmse000946 1 16 1 1 1 C2 C 13 77.280 ? ? 4 ? ? ? C2 ? bmse000946 1 17 1 1 1 C2 C 13 76.727 ? ? 4 ? ? ? C2 ? bmse000946 1 18 1 1 1 C2 C 13 75.978 ? ? 4 ? ? ? C2 ? bmse000946 1 19 1 1 1 C2 C 13 75.562 ? ? 4 ? ? ? C2 ? bmse000946 1 20 1 1 1 C2 C 13 75.396 ? ? 4 ? ? ? C2 ? bmse000946 1 21 1 1 1 C2 C 13 74.422 ? ? 4 ? ? ? C2 ? bmse000946 1 22 1 1 1 C2 C 13 74.014 ? ? 4 ? ? ? C2 ? bmse000946 1 23 1 1 1 C2 C 13 72.662 ? ? 4 ? ? ? C2 ? bmse000946 1 24 1 1 1 C2 C 13 72.033 ? ? 4 ? ? ? C2 ? bmse000946 1 25 1 1 1 C4 C 13 79.490 ? ? 4 ? ? ? C4 ? bmse000946 1 26 1 1 1 C4 C 13 79.288 ? ? 4 ? ? ? C4 ? bmse000946 1 27 1 1 1 C4 C 13 78.956 ? ? 4 ? ? ? C4 ? bmse000946 1 28 1 1 1 C4 C 13 77.280 ? ? 4 ? ? ? C4 ? bmse000946 1 29 1 1 1 C4 C 13 76.727 ? ? 4 ? ? ? C4 ? bmse000946 1 30 1 1 1 C4 C 13 75.978 ? ? 4 ? ? ? C4 ? bmse000946 1 31 1 1 1 C4 C 13 75.562 ? ? 4 ? ? ? C4 ? bmse000946 1 32 1 1 1 C4 C 13 75.396 ? ? 4 ? ? ? C4 ? bmse000946 1 33 1 1 1 C4 C 13 74.422 ? ? 4 ? ? ? C4 ? bmse000946 1 34 1 1 1 C4 C 13 74.014 ? ? 4 ? ? ? C4 ? bmse000946 1 35 1 1 1 C4 C 13 72.662 ? ? 4 ? ? ? C4 ? bmse000946 1 36 1 1 1 C4 C 13 72.033 ? ? 4 ? ? ? C4 ? bmse000946 1 37 1 1 1 C6 C 13 63.446 ? ? 4 ? ? ? C6 ? bmse000946 1 38 1 1 1 C6 C 13 63.297 ? ? 4 ? ? ? C6 ? bmse000946 1 39 1 1 1 C6 C 13 63.168 ? ? 4 ? ? ? C6 ? bmse000946 1 40 1 1 1 C7 C 13 102.28 ? ? 1 ? ? ? C7 ? bmse000946 1 41 1 1 1 C8 C 13 79.490 ? ? 4 ? ? ? C8 ? bmse000946 1 42 1 1 1 C8 C 13 79.288 ? ? 4 ? ? ? C8 ? bmse000946 1 43 1 1 1 C8 C 13 78.956 ? ? 4 ? ? ? C8 ? bmse000946 1 44 1 1 1 C8 C 13 77.280 ? ? 4 ? ? ? C8 ? bmse000946 1 45 1 1 1 C8 C 13 76.727 ? ? 4 ? ? ? C8 ? bmse000946 1 46 1 1 1 C8 C 13 75.978 ? ? 4 ? ? ? C8 ? bmse000946 1 47 1 1 1 C8 C 13 75.562 ? ? 4 ? ? ? C8 ? bmse000946 1 48 1 1 1 C8 C 13 75.396 ? ? 4 ? ? ? C8 ? bmse000946 1 49 1 1 1 C8 C 13 74.422 ? ? 4 ? ? ? C8 ? bmse000946 1 50 1 1 1 C8 C 13 74.014 ? ? 4 ? ? ? C8 ? bmse000946 1 51 1 1 1 C8 C 13 72.662 ? ? 4 ? ? ? C8 ? bmse000946 1 52 1 1 1 C8 C 13 72.033 ? ? 4 ? ? ? C8 ? bmse000946 1 53 1 1 1 C10 C 13 98.490 ? ? 4 ? ? ? C10 ? bmse000946 1 54 1 1 1 C10 C 13 94.614 ? ? 4 ? ? ? C10 ? bmse000946 1 55 1 1 1 C13 C 13 79.490 ? ? 4 ? ? ? C13 ? bmse000946 1 56 1 1 1 C13 C 13 79.288 ? ? 4 ? ? ? C13 ? bmse000946 1 57 1 1 1 C13 C 13 78.956 ? ? 4 ? ? ? C13 ? bmse000946 1 58 1 1 1 C13 C 13 77.280 ? ? 4 ? ? ? C13 ? bmse000946 1 59 1 1 1 C13 C 13 76.727 ? ? 4 ? ? ? C13 ? bmse000946 1 60 1 1 1 C13 C 13 75.978 ? ? 4 ? ? ? C13 ? bmse000946 1 61 1 1 1 C13 C 13 75.562 ? ? 4 ? ? ? C13 ? bmse000946 1 62 1 1 1 C13 C 13 75.396 ? ? 4 ? ? ? C13 ? bmse000946 1 63 1 1 1 C13 C 13 74.422 ? ? 4 ? ? ? C13 ? bmse000946 1 64 1 1 1 C13 C 13 74.014 ? ? 4 ? ? ? C13 ? bmse000946 1 65 1 1 1 C13 C 13 72.662 ? ? 4 ? ? ? C13 ? bmse000946 1 66 1 1 1 C13 C 13 72.033 ? ? 4 ? ? ? C13 ? bmse000946 1 67 1 1 1 C16 C 13 79.490 ? ? 4 ? ? ? C16 ? bmse000946 1 68 1 1 1 C16 C 13 79.288 ? ? 4 ? ? ? C16 ? bmse000946 1 69 1 1 1 C16 C 13 78.956 ? ? 4 ? ? ? C16 ? bmse000946 1 70 1 1 1 C16 C 13 77.280 ? ? 4 ? ? ? C16 ? bmse000946 1 71 1 1 1 C16 C 13 76.727 ? ? 4 ? ? ? C16 ? bmse000946 1 72 1 1 1 C16 C 13 75.978 ? ? 4 ? ? ? C16 ? bmse000946 1 73 1 1 1 C16 C 13 75.562 ? ? 4 ? ? ? C16 ? bmse000946 1 74 1 1 1 C16 C 13 75.396 ? ? 4 ? ? ? C16 ? bmse000946 1 75 1 1 1 C16 C 13 74.422 ? ? 4 ? ? ? C16 ? bmse000946 1 76 1 1 1 C16 C 13 74.014 ? ? 4 ? ? ? C16 ? bmse000946 1 77 1 1 1 C16 C 13 72.662 ? ? 4 ? ? ? C16 ? bmse000946 1 78 1 1 1 C16 C 13 72.033 ? ? 4 ? ? ? C16 ? bmse000946 1 79 1 1 1 C17 C 13 79.490 ? ? 4 ? ? ? C17 ? bmse000946 1 80 1 1 1 C17 C 13 79.288 ? ? 4 ? ? ? C17 ? bmse000946 1 81 1 1 1 C17 C 13 78.956 ? ? 4 ? ? ? C17 ? bmse000946 1 82 1 1 1 C17 C 13 77.280 ? ? 4 ? ? ? C17 ? bmse000946 1 83 1 1 1 C17 C 13 76.727 ? ? 4 ? ? ? C17 ? bmse000946 1 84 1 1 1 C17 C 13 75.978 ? ? 4 ? ? ? C17 ? bmse000946 1 85 1 1 1 C17 C 13 75.562 ? ? 4 ? ? ? C17 ? bmse000946 1 86 1 1 1 C17 C 13 75.396 ? ? 4 ? ? ? C17 ? bmse000946 1 87 1 1 1 C17 C 13 74.422 ? ? 4 ? ? ? C17 ? bmse000946 1 88 1 1 1 C17 C 13 74.014 ? ? 4 ? ? ? C17 ? bmse000946 1 89 1 1 1 C17 C 13 72.662 ? ? 4 ? ? ? C17 ? bmse000946 1 90 1 1 1 C17 C 13 72.033 ? ? 4 ? ? ? C17 ? bmse000946 1 91 1 1 1 C19 C 13 79.490 ? ? 4 ? ? ? C19 ? bmse000946 1 92 1 1 1 C19 C 13 79.288 ? ? 4 ? ? ? C19 ? bmse000946 1 93 1 1 1 C19 C 13 78.956 ? ? 4 ? ? ? C19 ? bmse000946 1 94 1 1 1 C19 C 13 77.280 ? ? 4 ? ? ? C19 ? bmse000946 1 95 1 1 1 C19 C 13 76.727 ? ? 4 ? ? ? C19 ? bmse000946 1 96 1 1 1 C19 C 13 75.978 ? ? 4 ? ? ? C19 ? bmse000946 1 97 1 1 1 C19 C 13 75.562 ? ? 4 ? ? ? C19 ? bmse000946 1 98 1 1 1 C19 C 13 75.396 ? ? 4 ? ? ? C19 ? bmse000946 1 99 1 1 1 C19 C 13 74.422 ? ? 4 ? ? ? C19 ? bmse000946 1 100 1 1 1 C19 C 13 74.014 ? ? 4 ? ? ? C19 ? bmse000946 1 101 1 1 1 C19 C 13 72.662 ? ? 4 ? ? ? C19 ? bmse000946 1 102 1 1 1 C19 C 13 72.033 ? ? 4 ? ? ? C19 ? bmse000946 1 103 1 1 1 C20 C 13 63.446 ? ? 4 ? ? ? C20 ? bmse000946 1 104 1 1 1 C20 C 13 63.297 ? ? 4 ? ? ? C20 ? bmse000946 1 105 1 1 1 C20 C 13 63.168 ? ? 4 ? ? ? C20 ? bmse000946 1 106 1 1 1 H24 H 1 3.764 ? ? 4 ? ? ? H24 ? bmse000946 1 107 1 1 1 H24 H 1 3.412 ? ? 4 ? ? ? H24 ? bmse000946 1 108 1 1 1 H24 H 1 3.266 ? ? 4 ? ? ? H24 ? bmse000946 1 109 1 1 1 H25 H 1 3.764 ? ? 4 ? ? ? H25 ? bmse000946 1 110 1 1 1 H25 H 1 3.412 ? ? 4 ? ? ? H25 ? bmse000946 1 111 1 1 1 H25 H 1 3.266 ? ? 4 ? ? ? H25 ? bmse000946 1 112 1 1 1 H26 H 1 3.764 ? ? 4 ? ? ? H26 ? bmse000946 1 113 1 1 1 H26 H 1 3.412 ? ? 4 ? ? ? H26 ? bmse000946 1 114 1 1 1 H26 H 1 3.266 ? ? 4 ? ? ? H26 ? bmse000946 1 115 1 1 1 H29 H 1 5.41 ? ? 1 ? ? ? H29 ? bmse000946 1 116 1 1 1 H30 H 1 3.764 ? ? 4 ? ? ? H30 ? bmse000946 1 117 1 1 1 H30 H 1 3.412 ? ? 4 ? ? ? H30 ? bmse000946 1 118 1 1 1 H30 H 1 3.266 ? ? 4 ? ? ? H30 ? bmse000946 1 119 1 1 1 H32 H 1 5.223 ? ? 4 ? ? ? H32 ? bmse000946 1 120 1 1 1 H32 H 1 4.648 ? ? 4 ? ? ? H32 ? bmse000946 1 121 1 1 1 H34 H 1 3.764 ? ? 4 ? ? ? H34 ? bmse000946 1 122 1 1 1 H34 H 1 3.412 ? ? 4 ? ? ? H34 ? bmse000946 1 123 1 1 1 H34 H 1 3.266 ? ? 4 ? ? ? H34 ? bmse000946 1 124 1 1 1 H37 H 1 3.764 ? ? 4 ? ? ? H37 ? bmse000946 1 125 1 1 1 H37 H 1 3.412 ? ? 4 ? ? ? H37 ? bmse000946 1 126 1 1 1 H37 H 1 3.266 ? ? 4 ? ? ? H37 ? bmse000946 1 127 1 1 1 H38 H 1 3.764 ? ? 4 ? ? ? H38 ? bmse000946 1 128 1 1 1 H38 H 1 3.412 ? ? 4 ? ? ? H38 ? bmse000946 1 129 1 1 1 H38 H 1 3.266 ? ? 4 ? ? ? H38 ? bmse000946 1 130 1 1 1 H40 H 1 3.764 ? ? 4 ? ? ? H40 ? bmse000946 1 131 1 1 1 H40 H 1 3.412 ? ? 4 ? ? ? H40 ? bmse000946 1 132 1 1 1 H40 H 1 3.266 ? ? 4 ? ? ? H40 ? bmse000946 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000946 1 1 13 bmse000946 1 1 25 bmse000946 1 1 41 bmse000946 1 1 55 bmse000946 1 1 67 bmse000946 1 1 79 bmse000946 1 1 91 bmse000946 1 2 2 bmse000946 1 2 14 bmse000946 1 2 26 bmse000946 1 2 42 bmse000946 1 2 56 bmse000946 1 2 68 bmse000946 1 2 80 bmse000946 1 2 92 bmse000946 1 3 3 bmse000946 1 3 15 bmse000946 1 3 27 bmse000946 1 3 43 bmse000946 1 3 57 bmse000946 1 3 69 bmse000946 1 3 81 bmse000946 1 3 93 bmse000946 1 4 4 bmse000946 1 4 16 bmse000946 1 4 28 bmse000946 1 4 44 bmse000946 1 4 58 bmse000946 1 4 70 bmse000946 1 4 82 bmse000946 1 4 94 bmse000946 1 5 5 bmse000946 1 5 17 bmse000946 1 5 29 bmse000946 1 5 45 bmse000946 1 5 59 bmse000946 1 5 71 bmse000946 1 5 83 bmse000946 1 5 95 bmse000946 1 6 6 bmse000946 1 6 18 bmse000946 1 6 30 bmse000946 1 6 46 bmse000946 1 6 60 bmse000946 1 6 72 bmse000946 1 6 84 bmse000946 1 6 96 bmse000946 1 7 7 bmse000946 1 7 19 bmse000946 1 7 31 bmse000946 1 7 47 bmse000946 1 7 61 bmse000946 1 7 73 bmse000946 1 7 85 bmse000946 1 7 97 bmse000946 1 8 8 bmse000946 1 8 20 bmse000946 1 8 32 bmse000946 1 8 48 bmse000946 1 8 62 bmse000946 1 8 74 bmse000946 1 8 86 bmse000946 1 8 98 bmse000946 1 9 9 bmse000946 1 9 21 bmse000946 1 9 33 bmse000946 1 9 49 bmse000946 1 9 63 bmse000946 1 9 75 bmse000946 1 9 87 bmse000946 1 9 99 bmse000946 1 10 10 bmse000946 1 10 22 bmse000946 1 10 34 bmse000946 1 10 50 bmse000946 1 10 64 bmse000946 1 10 76 bmse000946 1 10 88 bmse000946 1 10 100 bmse000946 1 11 11 bmse000946 1 11 23 bmse000946 1 11 35 bmse000946 1 11 51 bmse000946 1 11 65 bmse000946 1 11 77 bmse000946 1 11 89 bmse000946 1 11 101 bmse000946 1 12 12 bmse000946 1 12 24 bmse000946 1 12 36 bmse000946 1 12 52 bmse000946 1 12 66 bmse000946 1 12 78 bmse000946 1 12 90 bmse000946 1 12 102 bmse000946 1 13 37 bmse000946 1 13 103 bmse000946 1 14 38 bmse000946 1 14 104 bmse000946 1 15 39 bmse000946 1 15 105 bmse000946 1 16 53 bmse000946 1 17 54 bmse000946 1 18 106 bmse000946 1 18 109 bmse000946 1 18 112 bmse000946 1 18 116 bmse000946 1 18 121 bmse000946 1 18 124 bmse000946 1 18 127 bmse000946 1 18 130 bmse000946 1 19 107 bmse000946 1 19 110 bmse000946 1 19 113 bmse000946 1 19 117 bmse000946 1 19 122 bmse000946 1 19 125 bmse000946 1 19 128 bmse000946 1 19 131 bmse000946 1 20 108 bmse000946 1 20 111 bmse000946 1 20 114 bmse000946 1 20 118 bmse000946 1 20 123 bmse000946 1 20 126 bmse000946 1 20 129 bmse000946 1 20 132 bmse000946 1 21 119 bmse000946 1 22 120 bmse000946 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000946 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 9615.38461538462 ? ? bmse000946 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000946 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000946 1 2 ? ? bmse000946 1 3 ? ? bmse000946 1 4 ? ? bmse000946 1 5 ? ? bmse000946 1 6 ? ? bmse000946 1 7 ? ? bmse000946 1 8 ? ? bmse000946 1 9 ? ? bmse000946 1 10 ? ? bmse000946 1 11 ? ? bmse000946 1 12 ? ? bmse000946 1 13 ? ? bmse000946 1 14 ? ? bmse000946 1 15 ? ? bmse000946 1 16 ? ? bmse000946 1 17 ? ? bmse000946 1 18 ? ? bmse000946 1 19 ? ? bmse000946 1 20 ? ? bmse000946 1 21 ? ? bmse000946 1 22 ? ? bmse000946 1 23 ? ? bmse000946 1 24 ? ? bmse000946 1 25 ? ? bmse000946 1 26 ? ? bmse000946 1 27 ? ? bmse000946 1 28 ? ? bmse000946 1 29 ? ? bmse000946 1 30 ? ? bmse000946 1 31 ? ? bmse000946 1 32 ? ? bmse000946 1 33 ? ? bmse000946 1 34 ? ? bmse000946 1 35 ? ? bmse000946 1 36 ? ? bmse000946 1 37 ? ? bmse000946 1 38 ? ? bmse000946 1 39 ? ? bmse000946 1 40 ? ? bmse000946 1 41 ? ? bmse000946 1 42 ? ? bmse000946 1 43 ? ? bmse000946 1 44 ? ? bmse000946 1 45 ? ? bmse000946 1 46 ? ? bmse000946 1 47 ? ? bmse000946 1 48 ? ? bmse000946 1 49 ? ? bmse000946 1 50 ? ? bmse000946 1 51 ? ? bmse000946 1 52 ? ? bmse000946 1 53 ? ? bmse000946 1 54 ? ? bmse000946 1 55 ? ? bmse000946 1 56 ? ? bmse000946 1 57 ? ? bmse000946 1 58 ? ? bmse000946 1 59 ? ? bmse000946 1 60 ? ? bmse000946 1 61 ? ? bmse000946 1 62 ? ? bmse000946 1 63 ? ? bmse000946 1 64 ? ? bmse000946 1 65 ? ? bmse000946 1 66 ? ? bmse000946 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.74 ? Height bmse000946 1 2 14.80 ? Height bmse000946 1 3 5.92 ? Height bmse000946 1 4 5.99 ? Height bmse000946 1 5 10.29 ? Height bmse000946 1 6 10.69 ? Height bmse000946 1 7 3.04 ? Height bmse000946 1 8 4.94 ? Height bmse000946 1 9 4.69 ? Height bmse000946 1 10 1.97 ? Height bmse000946 1 11 1.84 ? Height bmse000946 1 12 2.11 ? Height bmse000946 1 13 2.00 ? Height bmse000946 1 14 4.42 ? Height bmse000946 1 15 4.87 ? Height bmse000946 1 16 6.16 ? Height bmse000946 1 17 5.93 ? Height bmse000946 1 18 5.73 ? Height bmse000946 1 19 7.02 ? Height bmse000946 1 20 2.21 ? Height bmse000946 1 21 9.98 ? Height bmse000946 1 22 12.30 ? Height bmse000946 1 23 4.99 ? Height bmse000946 1 24 4.50 ? Height bmse000946 1 25 4.16 ? Height bmse000946 1 26 1.83 ? Height bmse000946 1 27 9.07 ? Height bmse000946 1 28 7.98 ? Height bmse000946 1 29 7.87 ? Height bmse000946 1 30 6.73 ? Height bmse000946 1 31 13.58 ? Height bmse000946 1 32 3.20 ? Height bmse000946 1 33 5.90 ? Height bmse000946 1 34 11.11 ? Height bmse000946 1 35 2.14 ? Height bmse000946 1 36 2.06 ? Height bmse000946 1 37 4.68 ? Height bmse000946 1 38 3.41 ? Height bmse000946 1 39 6.06 ? Height bmse000946 1 40 3.48 ? Height bmse000946 1 41 3.04 ? Height bmse000946 1 42 10.42 ? Height bmse000946 1 43 11.68 ? Height bmse000946 1 44 8.13 ? Height bmse000946 1 45 10.65 ? Height bmse000946 1 46 9.00 ? Height bmse000946 1 47 3.85 ? Height bmse000946 1 48 4.08 ? Height bmse000946 1 49 3.98 ? Height bmse000946 1 50 3.48 ? Height bmse000946 1 51 12.02 ? Height bmse000946 1 52 11.71 ? Height bmse000946 1 53 5.40 ? Height bmse000946 1 54 8.16 ? Height bmse000946 1 55 5.56 ? Height bmse000946 1 56 7.91 ? Height bmse000946 1 57 4.19 ? Height bmse000946 1 58 4.13 ? Height bmse000946 1 59 7.17 ? Height bmse000946 1 60 11.72 ? Height bmse000946 1 61 5.74 ? Height bmse000946 1 62 6.11 ? Height bmse000946 1 63 6.46 ? Height bmse000946 1 64 6.47 ? Height bmse000946 1 65 5.66 ? Height bmse000946 1 66 0.20 ? Height bmse000946 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.4155 ? bmse000946 1 2 1 5.4090 ? bmse000946 1 3 1 5.2278 ? bmse000946 1 4 1 5.2215 ? bmse000946 1 5 1 4.6561 ? bmse000946 1 6 1 4.6428 ? bmse000946 1 7 1 3.9774 ? bmse000946 1 8 1 3.9618 ? bmse000946 1 9 1 3.9460 ? bmse000946 1 10 1 3.9405 ? bmse000946 1 11 1 3.9274 ? bmse000946 1 12 1 3.9237 ? bmse000946 1 13 1 3.9197 ? bmse000946 1 14 1 3.9151 ? bmse000946 1 15 1 3.9117 ? bmse000946 1 16 1 3.8947 ? bmse000946 1 17 1 3.8915 ? bmse000946 1 18 1 3.8595 ? bmse000946 1 19 1 3.8558 ? bmse000946 1 20 1 3.8506 ? bmse000946 1 21 1 3.8389 ? bmse000946 1 22 1 3.8350 ? bmse000946 1 23 1 3.8304 ? bmse000946 1 24 1 3.8169 ? bmse000946 1 25 1 3.8092 ? bmse000946 1 26 1 3.7965 ? bmse000946 1 27 1 3.7793 ? bmse000946 1 28 1 3.7764 ? bmse000946 1 29 1 3.7749 ? bmse000946 1 30 1 3.7715 ? bmse000946 1 31 1 3.7650 ? bmse000946 1 32 1 3.7597 ? bmse000946 1 33 1 3.7543 ? bmse000946 1 34 1 3.7487 ? bmse000946 1 35 1 3.7352 ? bmse000946 1 36 1 3.7319 ? bmse000946 1 37 1 3.7182 ? bmse000946 1 38 1 3.7131 ? bmse000946 1 39 1 3.7063 ? bmse000946 1 40 1 3.7010 ? bmse000946 1 41 1 3.6960 ? bmse000946 1 42 1 3.6915 ? bmse000946 1 43 1 3.6753 ? bmse000946 1 44 1 3.6599 ? bmse000946 1 45 1 3.6404 ? bmse000946 1 46 1 3.6257 ? bmse000946 1 47 1 3.6044 ? bmse000946 1 48 1 3.6012 ? bmse000946 1 49 1 3.5959 ? bmse000946 1 50 1 3.5925 ? bmse000946 1 51 1 3.5864 ? bmse000946 1 52 1 3.5799 ? bmse000946 1 53 1 3.5730 ? bmse000946 1 54 1 3.5698 ? bmse000946 1 55 1 3.5668 ? bmse000946 1 56 1 3.5634 ? bmse000946 1 57 1 3.5565 ? bmse000946 1 58 1 3.5502 ? bmse000946 1 59 1 3.4293 ? bmse000946 1 60 1 3.4139 ? bmse000946 1 61 1 3.3974 ? bmse000946 1 62 1 3.2813 ? bmse000946 1 63 1 3.2679 ? bmse000946 1 64 1 3.2655 ? bmse000946 1 65 1 3.2521 ? bmse000946 1 66 1 2.0593 ? bmse000946 1 stop_ save_