data_bmse000938 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000938 _Entry.Title lactose _Entry.Version_type update _Entry.Submission_date 2012-03-27 _Entry.Accession_date 2012-03-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-27 _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 lactose 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. ? ? bmse000938 2 Mark Anderson M. E. ? bmse000938 3 John Markley J. L. ? bmse000938 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 bmse000938 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000938 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000938 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 106 bmse000938 "1H chemical shifts" 51 bmse000938 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-03-27 2012-03-27 original BMRB "Original spectra from BMRB" bmse000938 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080939 to database loop" bmse000938 3 2012-10-12 2012-10-12 update BMRB "Set assigned_chemical_shifts with data from bmse000065" bmse000938 4 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000938 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000938 _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. ? bmse000938 1 2 T. Barrett T. ? ? bmse000938 1 3 D. Benson D. A. ? bmse000938 1 4 S. Bryant S. H. ? bmse000938 1 5 K. Canese K. ? ? bmse000938 1 6 V. Chetvenin V. ? ? bmse000938 1 7 D. Church D. M. ? bmse000938 1 8 M. DiCuccio M. ? ? bmse000938 1 9 R. Edgar R. ? ? bmse000938 1 10 S. Federhen S. ? ? bmse000938 1 11 L. Geer L. Y. ? bmse000938 1 12 W. Helmberg W. ? ? bmse000938 1 13 Y. Kapustin Y. ? ? bmse000938 1 14 D. Kenton D. L. ? bmse000938 1 15 O. Khovayko O. ? ? bmse000938 1 16 D. Lipman D. J. ? bmse000938 1 17 T. Madden T. L. ? bmse000938 1 18 D. Maglott D. R. ? bmse000938 1 19 J. Ostell J. ? ? bmse000938 1 20 K. Pruitt K. D. ? bmse000938 1 21 G. Schuler G. D. ? bmse000938 1 22 L. Schriml L. M. ? bmse000938 1 23 E. Sequeira E. ? ? bmse000938 1 24 S. Sherry S. T. ? bmse000938 1 25 K. Sirotkin K. ? ? bmse000938 1 26 A. Souvorov A. ? ? bmse000938 1 27 G. Starchenko G. ? ? bmse000938 1 28 T. Suzek T. O. ? bmse000938 1 29 R. Tatusov R. ? ? bmse000938 1 30 T. Tatusova T. A. ? bmse000938 1 31 L. Bagner L. ? ? bmse000938 1 32 E. Yaschenko E. ? ? bmse000938 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000938 _Assembly.ID 1 _Assembly.Name Lactose _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 lactose 1 $lactose yes native no no . . . bmse000938 1 stop_ save_ save_lactose _Entity.Sf_category entity _Entity.Sf_framecode lactose _Entity.Entry_ID bmse000938 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Lactose _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 bmse000938 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 bmse000938 _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 $lactose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000938 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 bmse000938 _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 $lactose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000938 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000938 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Lactose _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/lactose/lit/3542.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/lactose/lit/3542.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 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose synonym bmse000938 1 "Milk sugar" synonym bmse000938 1 alpha-Lactose synonym bmse000938 1 Lactose synonym bmse000938 1 "alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-" synonym bmse000938 1 4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose synonym bmse000938 1 "Anhydrous lactose" synonym bmse000938 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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000938 1 ; (2R,3S,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000938 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000938 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000938 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 bmse000938 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000938 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 ? ? ? ? 6.0010 -1.0000 bmse000938 1 C2 C ? ? ? ? 6.0010 -2.0000 bmse000938 1 C3 C ? ? ? ? 5.1350 -2.5000 bmse000938 1 C4 C ? ? ? ? 4.2690 -2.0000 bmse000938 1 C5 C ? ? ? ? 4.2690 -1.0000 bmse000938 1 C6 C ? ? ? ? 3.4030 -0.5000 bmse000938 1 O7 O ? ? ? ? 6.8671 -0.5000 bmse000938 1 O8 O ? ? ? ? 6.8671 -2.5000 bmse000938 1 O9 O ? ? ? ? 5.1350 -3.5000 bmse000938 1 O10 O ? ? ? ? 3.4030 -2.5000 bmse000938 1 O11 O ? ? ? ? 5.1350 -0.5000 bmse000938 1 O12 O ? ? ? ? 2.5369 -1.0000 bmse000938 1 C13 C ? ? ? ? 6.8671 2.5000 bmse000938 1 C14 C ? ? ? ? 7.7331 2.0000 bmse000938 1 C15 C ? ? ? ? 7.7331 1.0000 bmse000938 1 C16 C ? ? ? ? 6.8671 0.5000 bmse000938 1 C17 C ? ? ? ? 6.0010 1.0000 bmse000938 1 C18 C ? ? ? ? 5.1350 0.5000 bmse000938 1 O19 O ? ? ? ? 6.8671 3.5000 bmse000938 1 O20 O ? ? ? ? 8.5991 2.5000 bmse000938 1 O21 O ? ? ? ? 8.5991 0.5000 bmse000938 1 O22 O ? ? ? ? 6.0010 2.0000 bmse000938 1 O23 O ? ? ? ? 4.2690 1.0000 bmse000938 1 H24 H ? ? ? ? 6.5380 -1.3100 bmse000938 1 H25 H ? ? ? ? 6.5380 -1.6900 bmse000938 1 H26 H ? ? ? ? 5.6719 -2.8100 bmse000938 1 H27 H ? ? ? ? 4.2690 -2.6200 bmse000938 1 H28 H ? ? ? ? 4.2690 -0.3800 bmse000938 1 H29 H ? ? ? ? 3.8015 -0.0251 bmse000938 1 H30 H ? ? ? ? 3.0044 -0.0251 bmse000938 1 H31 H ? ? ? ? 6.8671 -3.1200 bmse000938 1 H32 H ? ? ? ? 4.5981 -3.8100 bmse000938 1 H33 H ? ? ? ? 3.4030 -3.1200 bmse000938 1 H34 H ? ? ? ? 2.0000 -0.6900 bmse000938 1 H35 H ? ? ? ? 7.4040 2.8100 bmse000938 1 H36 H ? ? ? ? 7.7331 2.6200 bmse000938 1 H37 H ? ? ? ? 7.7331 0.3800 bmse000938 1 H38 H ? ? ? ? 6.3301 0.1900 bmse000938 1 H39 H ? ? ? ? 5.4641 1.3100 bmse000938 1 H40 H ? ? ? ? 4.7365 0.0251 bmse000938 1 H41 H ? ? ? ? 5.5335 0.0251 bmse000938 1 H42 H ? ? ? ? 6.3301 3.8100 bmse000938 1 H43 H ? ? ? ? 8.5991 3.1200 bmse000938 1 H44 H ? ? ? ? 9.1360 0.8100 bmse000938 1 H45 H ? ? ? ? 4.2690 1.6200 bmse000938 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 bmse000938 1 C2 C2 BMRB bmse000938 1 C3 C3 BMRB bmse000938 1 C4 C4 BMRB bmse000938 1 C5 C5 BMRB bmse000938 1 C6 C6 BMRB bmse000938 1 O7 O7 BMRB bmse000938 1 O8 O8 BMRB bmse000938 1 O9 O9 BMRB bmse000938 1 O10 O10 BMRB bmse000938 1 O11 O11 BMRB bmse000938 1 O12 O12 BMRB bmse000938 1 C13 C13 BMRB bmse000938 1 C14 C14 BMRB bmse000938 1 C15 C15 BMRB bmse000938 1 C16 C16 BMRB bmse000938 1 C17 C17 BMRB bmse000938 1 C18 C18 BMRB bmse000938 1 O19 O19 BMRB bmse000938 1 O20 O20 BMRB bmse000938 1 O21 O21 BMRB bmse000938 1 O22 O22 BMRB bmse000938 1 O23 O23 BMRB bmse000938 1 H24 H24 BMRB bmse000938 1 H25 H25 BMRB bmse000938 1 H26 H26 BMRB bmse000938 1 H27 H27 BMRB bmse000938 1 H28 H28 BMRB bmse000938 1 H29 H29 BMRB bmse000938 1 H30 H30 BMRB bmse000938 1 H31 H31 BMRB bmse000938 1 H32 H32 BMRB bmse000938 1 H33 H33 BMRB bmse000938 1 H34 H34 BMRB bmse000938 1 H35 H35 BMRB bmse000938 1 H36 H36 BMRB bmse000938 1 H37 H37 BMRB bmse000938 1 H38 H38 BMRB bmse000938 1 H39 H39 BMRB bmse000938 1 H40 H40 BMRB bmse000938 1 H41 H41 BMRB bmse000938 1 H42 H42 BMRB bmse000938 1 H43 H43 BMRB bmse000938 1 H44 H44 BMRB bmse000938 1 H45 H45 BMRB bmse000938 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 ? bmse000938 1 2 covalent SING C1 O7 ? bmse000938 1 3 covalent SING C1 O11 ? bmse000938 1 4 covalent SING C1 H24 ? bmse000938 1 5 covalent SING C2 C3 ? bmse000938 1 6 covalent SING C2 O8 ? bmse000938 1 7 covalent SING C2 H25 ? bmse000938 1 8 covalent SING C3 C4 ? bmse000938 1 9 covalent SING C3 O9 ? bmse000938 1 10 covalent SING C3 H26 ? bmse000938 1 11 covalent SING C4 C5 ? bmse000938 1 12 covalent SING C4 O10 ? bmse000938 1 13 covalent SING C4 H27 ? bmse000938 1 14 covalent SING C5 C6 ? bmse000938 1 15 covalent SING C5 O11 ? bmse000938 1 16 covalent SING C5 H28 ? bmse000938 1 17 covalent SING C6 O12 ? bmse000938 1 18 covalent SING C6 H29 ? bmse000938 1 19 covalent SING C6 H30 ? bmse000938 1 20 covalent SING O7 C16 ? bmse000938 1 21 covalent SING O8 H31 ? bmse000938 1 22 covalent SING O9 H32 ? bmse000938 1 23 covalent SING O10 H33 ? bmse000938 1 24 covalent SING O12 H34 ? bmse000938 1 25 covalent SING C13 C14 ? bmse000938 1 26 covalent SING C13 O19 ? bmse000938 1 27 covalent SING C13 O22 ? bmse000938 1 28 covalent SING C13 H35 ? bmse000938 1 29 covalent SING C14 C15 ? bmse000938 1 30 covalent SING C14 O20 ? bmse000938 1 31 covalent SING C14 H36 ? bmse000938 1 32 covalent SING C15 C16 ? bmse000938 1 33 covalent SING C15 O21 ? bmse000938 1 34 covalent SING C15 H37 ? bmse000938 1 35 covalent SING C16 C17 ? bmse000938 1 36 covalent SING C16 H38 ? bmse000938 1 37 covalent SING C17 C18 ? bmse000938 1 38 covalent SING C17 O22 ? bmse000938 1 39 covalent SING C17 H39 ? bmse000938 1 40 covalent SING C18 O23 ? bmse000938 1 41 covalent SING C18 H40 ? bmse000938 1 42 covalent SING C18 H41 ? bmse000938 1 43 covalent SING O19 H42 ? bmse000938 1 44 covalent SING O20 H43 ? bmse000938 1 45 covalent SING O21 H44 ? bmse000938 1 46 covalent SING O23 H45 ? bmse000938 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 144080939 sid ? Lactose ? "matching entry" ? bmse000938 1 no PubChem 661460 sid ? alpha-lactose ? "matching entry" ? bmse000938 1 no PubChem 84571 cid ? alpha-lactose ? "matching entry" ? bmse000938 1 no PubChem 3542 sid ? alpha-lactose ? "matching entry" ? bmse000938 1 no KEGG C00243 "compound ID" ? alpha-lactose ? "matching entry" ? bmse000938 1 no "CAS Registry" 14641-93-1 "registry number" ? alpha-lactose ? "matching entry" ? bmse000938 1 no CHEBI 17716 ? ? alpha-lactose ? "matching entry" ? bmse000938 1 no EINECS 238-691-8 ? ? alpha-lactose ? "matching entry" ? bmse000938 1 no PDB LBT "Chemical Component" ? alpha-lactose ? "matching entry" ? bmse000938 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 bmse000938 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000938 _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 Lactose "natural abundance" 1 $lactose ? Solute 100 ? ? mM ? sigma "alpha-lactose monohydrate" ? bmse000938 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000938 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000938 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000938 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000938 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 bmse000938 _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 bmse000938 1 temperature 298 ? K bmse000938 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000938 _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" ? ? bmse000938 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000938 1 Processing bmse000938 1 "Data analysis" bmse000938 1 "Peak picking" bmse000938 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000938 _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 bmse000938 _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 ? ? bmse000938 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 1 9 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000938 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/lactose/nmr/bmse000938/1H/* "Time-domain (raw spectral data)" ? bmse000938 1 1 standards/lactose/nmr/bmse000938/spectra_png/1H/00.png "Spectral image" ? bmse000938 1 1 standards/lactose/nmr/bmse000938/spectra_png/1H/01.png "Spectral image" ? bmse000938 1 1 standards/lactose/nmr/bmse000938/spectra_png/1H/02.png "Spectral image" ? bmse000938 1 1 standards/lactose/nmr/bmse000938/spectra_png/1H/03.png "Spectral image" ? bmse000938 1 2 standards/lactose/nmr/bmse000938/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000938 1 2 standards/lactose/nmr/bmse000938/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000938 1 2 standards/lactose/nmr/bmse000938/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000938 1 3 standards/lactose/nmr/bmse000938/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000938 1 3 standards/lactose/nmr/bmse000938/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000938 1 3 standards/lactose/nmr/bmse000938/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000938 1 4 standards/lactose/nmr/bmse000938/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000938 1 4 standards/lactose/nmr/bmse000938/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000938 1 4 standards/lactose/nmr/bmse000938/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000938 1 5 standards/lactose/nmr/bmse000938/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000938 1 5 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000938 1 5 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000938 1 6 standards/lactose/nmr/bmse000938/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000938 1 6 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000938 1 6 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000938 1 7 standards/lactose/nmr/bmse000938/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000938 1 7 standards/lactose/nmr/bmse000938/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000938 1 7 standards/lactose/nmr/bmse000938/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000938 1 8 standards/lactose/nmr/bmse000938/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000938 1 8 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000938 1 8 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000938 1 9 standards/lactose/nmr/bmse000938/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000938 1 9 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000938 1 9 standards/lactose/nmr/bmse000938/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000938 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 bmse000938 _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 ? ? ? bmse000938 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000938 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 bmse000938 _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 bmse000065' 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 13 105.639 ? ? 1 ? ? ? C1 ? bmse000938 1 2 1 1 1 C1 C 13 105.624 ? ? 1 ? ? ? C1 ? bmse000938 1 3 1 1 1 C2 C 13 81.112 ? ? 4 ? ? ? C2 ? bmse000938 1 4 1 1 1 C2 C 13 80.978 ? ? 4 ? ? ? C2 ? bmse000938 1 5 1 1 1 C2 C 13 78.091 ? ? 4 ? ? ? C2 ? bmse000938 1 6 1 1 1 C2 C 13 77.534 ? ? 4 ? ? ? C2 ? bmse000938 1 7 1 1 1 C2 C 13 77.088 ? ? 4 ? ? ? C2 ? bmse000938 1 8 1 1 1 C2 C 13 76.532 ? ? 4 ? ? ? C2 ? bmse000938 1 9 1 1 1 C2 C 13 75.231 ? ? 4 ? ? ? C2 ? bmse000938 1 10 1 1 1 C2 C 13 74.143 ? ? 4 ? ? ? C2 ? bmse000938 1 11 1 1 1 C2 C 13 73.870 ? ? 4 ? ? ? C2 ? bmse000938 1 12 1 1 1 C2 C 13 73.691 ? ? 4 ? ? ? C2 ? bmse000938 1 13 1 1 1 C2 C 13 72.838 ? ? 4 ? ? ? C2 ? bmse000938 1 14 1 1 1 C2 C 13 71.278 ? ? 4 ? ? ? C2 ? bmse000938 1 15 1 1 1 C3 C 13 81.112 ? ? 4 ? ? ? C3 ? bmse000938 1 16 1 1 1 C3 C 13 80.978 ? ? 4 ? ? ? C3 ? bmse000938 1 17 1 1 1 C3 C 13 78.091 ? ? 4 ? ? ? C3 ? bmse000938 1 18 1 1 1 C3 C 13 77.534 ? ? 4 ? ? ? C3 ? bmse000938 1 19 1 1 1 C3 C 13 77.088 ? ? 4 ? ? ? C3 ? bmse000938 1 20 1 1 1 C3 C 13 76.532 ? ? 4 ? ? ? C3 ? bmse000938 1 21 1 1 1 C3 C 13 75.231 ? ? 4 ? ? ? C3 ? bmse000938 1 22 1 1 1 C3 C 13 74.143 ? ? 4 ? ? ? C3 ? bmse000938 1 23 1 1 1 C3 C 13 73.870 ? ? 4 ? ? ? C3 ? bmse000938 1 24 1 1 1 C3 C 13 73.691 ? ? 4 ? ? ? C3 ? bmse000938 1 25 1 1 1 C3 C 13 72.838 ? ? 4 ? ? ? C3 ? bmse000938 1 26 1 1 1 C3 C 13 71.278 ? ? 4 ? ? ? C3 ? bmse000938 1 27 1 1 1 C4 C 13 81.112 ? ? 4 ? ? ? C4 ? bmse000938 1 28 1 1 1 C4 C 13 80.978 ? ? 4 ? ? ? C4 ? bmse000938 1 29 1 1 1 C4 C 13 78.091 ? ? 4 ? ? ? C4 ? bmse000938 1 30 1 1 1 C4 C 13 77.534 ? ? 4 ? ? ? C4 ? bmse000938 1 31 1 1 1 C4 C 13 77.088 ? ? 4 ? ? ? C4 ? bmse000938 1 32 1 1 1 C4 C 13 76.532 ? ? 4 ? ? ? C4 ? bmse000938 1 33 1 1 1 C4 C 13 75.231 ? ? 4 ? ? ? C4 ? bmse000938 1 34 1 1 1 C4 C 13 74.143 ? ? 4 ? ? ? C4 ? bmse000938 1 35 1 1 1 C4 C 13 73.870 ? ? 4 ? ? ? C4 ? bmse000938 1 36 1 1 1 C4 C 13 73.691 ? ? 4 ? ? ? C4 ? bmse000938 1 37 1 1 1 C4 C 13 72.838 ? ? 4 ? ? ? C4 ? bmse000938 1 38 1 1 1 C4 C 13 71.278 ? ? 4 ? ? ? C4 ? bmse000938 1 39 1 1 1 C5 C 13 81.112 ? ? 4 ? ? ? C5 ? bmse000938 1 40 1 1 1 C5 C 13 80.978 ? ? 4 ? ? ? C5 ? bmse000938 1 41 1 1 1 C5 C 13 78.091 ? ? 4 ? ? ? C5 ? bmse000938 1 42 1 1 1 C5 C 13 77.534 ? ? 4 ? ? ? C5 ? bmse000938 1 43 1 1 1 C5 C 13 77.088 ? ? 4 ? ? ? C5 ? bmse000938 1 44 1 1 1 C5 C 13 76.532 ? ? 4 ? ? ? C5 ? bmse000938 1 45 1 1 1 C5 C 13 75.231 ? ? 4 ? ? ? C5 ? bmse000938 1 46 1 1 1 C5 C 13 74.143 ? ? 4 ? ? ? C5 ? bmse000938 1 47 1 1 1 C5 C 13 73.870 ? ? 4 ? ? ? C5 ? bmse000938 1 48 1 1 1 C5 C 13 73.691 ? ? 4 ? ? ? C5 ? bmse000938 1 49 1 1 1 C5 C 13 72.838 ? ? 4 ? ? ? C5 ? bmse000938 1 50 1 1 1 C5 C 13 71.278 ? ? 4 ? ? ? C5 ? bmse000938 1 51 1 1 1 C6 C 13 62.791 ? ? 4 ? ? ? C6 ? bmse000938 1 52 1 1 1 C6 C 13 62.656 ? ? 4 ? ? ? C6 ? bmse000938 1 53 1 1 1 C6 C 13 63.781 ? ? 4 ? ? ? C6 ? bmse000938 1 54 1 1 1 C13 C 13 98.483 ? ? 1 ? ? ? C13 ? bmse000938 1 55 1 1 1 C13 C 13 94.549 ? ? 1 ? ? ? C13 ? bmse000938 1 56 1 1 1 C14 C 13 81.112 ? ? 4 ? ? ? C14 ? bmse000938 1 57 1 1 1 C14 C 13 80.978 ? ? 4 ? ? ? C14 ? bmse000938 1 58 1 1 1 C14 C 13 78.091 ? ? 4 ? ? ? C14 ? bmse000938 1 59 1 1 1 C14 C 13 77.534 ? ? 4 ? ? ? C14 ? bmse000938 1 60 1 1 1 C14 C 13 77.088 ? ? 4 ? ? ? C14 ? bmse000938 1 61 1 1 1 C14 C 13 76.532 ? ? 4 ? ? ? C14 ? bmse000938 1 62 1 1 1 C14 C 13 75.231 ? ? 4 ? ? ? C14 ? bmse000938 1 63 1 1 1 C14 C 13 74.143 ? ? 4 ? ? ? C14 ? bmse000938 1 64 1 1 1 C14 C 13 73.870 ? ? 4 ? ? ? C14 ? bmse000938 1 65 1 1 1 C14 C 13 73.691 ? ? 4 ? ? ? C14 ? bmse000938 1 66 1 1 1 C14 C 13 72.838 ? ? 4 ? ? ? C14 ? bmse000938 1 67 1 1 1 C14 C 13 71.278 ? ? 4 ? ? ? C14 ? bmse000938 1 68 1 1 1 C15 C 13 81.112 ? ? 4 ? ? ? C15 ? bmse000938 1 69 1 1 1 C15 C 13 80.978 ? ? 4 ? ? ? C15 ? bmse000938 1 70 1 1 1 C15 C 13 78.091 ? ? 4 ? ? ? C15 ? bmse000938 1 71 1 1 1 C15 C 13 77.534 ? ? 4 ? ? ? C15 ? bmse000938 1 72 1 1 1 C15 C 13 77.088 ? ? 4 ? ? ? C15 ? bmse000938 1 73 1 1 1 C15 C 13 76.532 ? ? 4 ? ? ? C15 ? bmse000938 1 74 1 1 1 C15 C 13 75.231 ? ? 4 ? ? ? C15 ? bmse000938 1 75 1 1 1 C15 C 13 74.143 ? ? 4 ? ? ? C15 ? bmse000938 1 76 1 1 1 C15 C 13 73.870 ? ? 4 ? ? ? C15 ? bmse000938 1 77 1 1 1 C15 C 13 73.691 ? ? 4 ? ? ? C15 ? bmse000938 1 78 1 1 1 C15 C 13 72.838 ? ? 4 ? ? ? C15 ? bmse000938 1 79 1 1 1 C15 C 13 71.278 ? ? 4 ? ? ? C15 ? bmse000938 1 80 1 1 1 C16 C 13 81.112 ? ? 4 ? ? ? C16 ? bmse000938 1 81 1 1 1 C16 C 13 80.978 ? ? 4 ? ? ? C16 ? bmse000938 1 82 1 1 1 C16 C 13 78.091 ? ? 4 ? ? ? C16 ? bmse000938 1 83 1 1 1 C16 C 13 77.534 ? ? 4 ? ? ? C16 ? bmse000938 1 84 1 1 1 C16 C 13 77.088 ? ? 4 ? ? ? C16 ? bmse000938 1 85 1 1 1 C16 C 13 76.532 ? ? 4 ? ? ? C16 ? bmse000938 1 86 1 1 1 C16 C 13 75.231 ? ? 4 ? ? ? C16 ? bmse000938 1 87 1 1 1 C16 C 13 74.143 ? ? 4 ? ? ? C16 ? bmse000938 1 88 1 1 1 C16 C 13 73.870 ? ? 4 ? ? ? C16 ? bmse000938 1 89 1 1 1 C16 C 13 73.691 ? ? 4 ? ? ? C16 ? bmse000938 1 90 1 1 1 C16 C 13 72.838 ? ? 4 ? ? ? C16 ? bmse000938 1 91 1 1 1 C16 C 13 71.278 ? ? 4 ? ? ? C16 ? bmse000938 1 92 1 1 1 C17 C 13 81.112 ? ? 4 ? ? ? C17 ? bmse000938 1 93 1 1 1 C17 C 13 80.978 ? ? 4 ? ? ? C17 ? bmse000938 1 94 1 1 1 C17 C 13 78.091 ? ? 4 ? ? ? C17 ? bmse000938 1 95 1 1 1 C17 C 13 77.534 ? ? 4 ? ? ? C17 ? bmse000938 1 96 1 1 1 C17 C 13 77.088 ? ? 4 ? ? ? C17 ? bmse000938 1 97 1 1 1 C17 C 13 76.532 ? ? 4 ? ? ? C17 ? bmse000938 1 98 1 1 1 C17 C 13 75.231 ? ? 4 ? ? ? C17 ? bmse000938 1 99 1 1 1 C17 C 13 74.143 ? ? 4 ? ? ? C17 ? bmse000938 1 100 1 1 1 C17 C 13 73.870 ? ? 4 ? ? ? C17 ? bmse000938 1 101 1 1 1 C17 C 13 73.691 ? ? 4 ? ? ? C17 ? bmse000938 1 102 1 1 1 C17 C 13 72.838 ? ? 4 ? ? ? C17 ? bmse000938 1 103 1 1 1 C17 C 13 71.278 ? ? 4 ? ? ? C17 ? bmse000938 1 104 1 1 1 C18 C 13 62.791 ? ? 4 ? ? ? C18 ? bmse000938 1 105 1 1 1 C18 C 13 62.656 ? ? 4 ? ? ? C18 ? bmse000938 1 106 1 1 1 C18 C 13 63.781 ? ? 4 ? ? ? C18 ? bmse000938 1 107 1 1 1 H24 H 1 4.447 ? ? 1 ? ? ? H24 ? bmse000938 1 108 1 1 1 H25 H 1 3.941 ? ? 4 ? ? ? H25 ? bmse000938 1 109 1 1 1 H25 H 1 3.808 ? ? 4 ? ? ? H25 ? bmse000938 1 110 1 1 1 H25 H 1 3.663 ? ? 4 ? ? ? H25 ? bmse000938 1 111 1 1 1 H25 H 1 3.564 ? ? 4 ? ? ? H25 ? bmse000938 1 112 1 1 1 H26 H 1 3.941 ? ? 4 ? ? ? H26 ? bmse000938 1 113 1 1 1 H26 H 1 3.808 ? ? 4 ? ? ? H26 ? bmse000938 1 114 1 1 1 H26 H 1 3.663 ? ? 4 ? ? ? H26 ? bmse000938 1 115 1 1 1 H26 H 1 3.564 ? ? 4 ? ? ? H26 ? bmse000938 1 116 1 1 1 H27 H 1 3.941 ? ? 4 ? ? ? H27 ? bmse000938 1 117 1 1 1 H27 H 1 3.808 ? ? 4 ? ? ? H27 ? bmse000938 1 118 1 1 1 H27 H 1 3.663 ? ? 4 ? ? ? H27 ? bmse000938 1 119 1 1 1 H27 H 1 3.564 ? ? 4 ? ? ? H27 ? bmse000938 1 120 1 1 1 H28 H 1 3.941 ? ? 4 ? ? ? H28 ? bmse000938 1 121 1 1 1 H28 H 1 3.808 ? ? 4 ? ? ? H28 ? bmse000938 1 122 1 1 1 H28 H 1 3.663 ? ? 4 ? ? ? H28 ? bmse000938 1 123 1 1 1 H28 H 1 3.564 ? ? 4 ? ? ? H28 ? bmse000938 1 124 1 1 1 H29 H 1 3.941 ? ? 4 ? ? ? H29 ? bmse000938 1 125 1 1 1 H29 H 1 3.808 ? ? 4 ? ? ? H29 ? bmse000938 1 126 1 1 1 H29 H 1 3.663 ? ? 4 ? ? ? H29 ? bmse000938 1 127 1 1 1 H29 H 1 3.564 ? ? 4 ? ? ? H29 ? bmse000938 1 128 1 1 1 H30 H 1 3.941 ? ? 4 ? ? ? H30 ? bmse000938 1 129 1 1 1 H30 H 1 3.808 ? ? 4 ? ? ? H30 ? bmse000938 1 130 1 1 1 H30 H 1 3.663 ? ? 4 ? ? ? H30 ? bmse000938 1 131 1 1 1 H30 H 1 3.564 ? ? 4 ? ? ? H30 ? bmse000938 1 132 1 1 1 H35 H 1 5.221 ? ? 1 ? ? ? H35 ? bmse000938 1 133 1 1 1 H35 H 1 4.663 ? ? 1 ? ? ? H35 ? bmse000938 1 134 1 1 1 H36 H 1 3.941 ? ? 4 ? ? ? H36 ? bmse000938 1 135 1 1 1 H36 H 1 3.808 ? ? 4 ? ? ? H36 ? bmse000938 1 136 1 1 1 H36 H 1 3.663 ? ? 4 ? ? ? H36 ? bmse000938 1 137 1 1 1 H36 H 1 3.564 ? ? 4 ? ? ? H36 ? bmse000938 1 138 1 1 1 H37 H 1 3.941 ? ? 4 ? ? ? H37 ? bmse000938 1 139 1 1 1 H37 H 1 3.808 ? ? 4 ? ? ? H37 ? bmse000938 1 140 1 1 1 H37 H 1 3.663 ? ? 4 ? ? ? H37 ? bmse000938 1 141 1 1 1 H37 H 1 3.564 ? ? 4 ? ? ? H37 ? bmse000938 1 142 1 1 1 H38 H 1 3.941 ? ? 4 ? ? ? H38 ? bmse000938 1 143 1 1 1 H38 H 1 3.808 ? ? 4 ? ? ? H38 ? bmse000938 1 144 1 1 1 H38 H 1 3.663 ? ? 4 ? ? ? H38 ? bmse000938 1 145 1 1 1 H38 H 1 3.564 ? ? 4 ? ? ? H38 ? bmse000938 1 146 1 1 1 H39 H 1 3.941 ? ? 4 ? ? ? H39 ? bmse000938 1 147 1 1 1 H39 H 1 3.808 ? ? 4 ? ? ? H39 ? bmse000938 1 148 1 1 1 H39 H 1 3.663 ? ? 4 ? ? ? H39 ? bmse000938 1 149 1 1 1 H39 H 1 3.564 ? ? 4 ? ? ? H39 ? bmse000938 1 150 1 1 1 H40 H 1 3.941 ? ? 4 ? ? ? H40 ? bmse000938 1 151 1 1 1 H40 H 1 3.808 ? ? 4 ? ? ? H40 ? bmse000938 1 152 1 1 1 H40 H 1 3.663 ? ? 4 ? ? ? H40 ? bmse000938 1 153 1 1 1 H40 H 1 3.564 ? ? 4 ? ? ? H40 ? bmse000938 1 154 1 1 1 H41 H 1 3.941 ? ? 4 ? ? ? H41 ? bmse000938 1 155 1 1 1 H41 H 1 3.808 ? ? 4 ? ? ? H41 ? bmse000938 1 156 1 1 1 H41 H 1 3.663 ? ? 4 ? ? ? H41 ? bmse000938 1 157 1 1 1 H41 H 1 3.564 ? ? 4 ? ? ? H41 ? bmse000938 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 3 bmse000938 1 1 15 bmse000938 1 1 27 bmse000938 1 1 39 bmse000938 1 1 56 bmse000938 1 1 68 bmse000938 1 1 80 bmse000938 1 1 92 bmse000938 1 2 4 bmse000938 1 2 16 bmse000938 1 2 28 bmse000938 1 2 40 bmse000938 1 2 57 bmse000938 1 2 69 bmse000938 1 2 81 bmse000938 1 2 93 bmse000938 1 3 5 bmse000938 1 3 17 bmse000938 1 3 29 bmse000938 1 3 41 bmse000938 1 3 58 bmse000938 1 3 70 bmse000938 1 3 82 bmse000938 1 3 94 bmse000938 1 4 6 bmse000938 1 4 18 bmse000938 1 4 30 bmse000938 1 4 42 bmse000938 1 4 59 bmse000938 1 4 71 bmse000938 1 4 83 bmse000938 1 4 95 bmse000938 1 5 7 bmse000938 1 5 19 bmse000938 1 5 31 bmse000938 1 5 43 bmse000938 1 5 60 bmse000938 1 5 72 bmse000938 1 5 84 bmse000938 1 5 96 bmse000938 1 6 8 bmse000938 1 6 20 bmse000938 1 6 32 bmse000938 1 6 44 bmse000938 1 6 61 bmse000938 1 6 73 bmse000938 1 6 85 bmse000938 1 6 97 bmse000938 1 7 9 bmse000938 1 7 21 bmse000938 1 7 33 bmse000938 1 7 45 bmse000938 1 7 62 bmse000938 1 7 74 bmse000938 1 7 86 bmse000938 1 7 98 bmse000938 1 8 10 bmse000938 1 8 22 bmse000938 1 8 34 bmse000938 1 8 46 bmse000938 1 8 63 bmse000938 1 8 75 bmse000938 1 8 87 bmse000938 1 8 99 bmse000938 1 9 11 bmse000938 1 9 23 bmse000938 1 9 35 bmse000938 1 9 47 bmse000938 1 9 64 bmse000938 1 9 76 bmse000938 1 9 88 bmse000938 1 9 100 bmse000938 1 10 12 bmse000938 1 10 24 bmse000938 1 10 36 bmse000938 1 10 48 bmse000938 1 10 65 bmse000938 1 10 77 bmse000938 1 10 89 bmse000938 1 10 101 bmse000938 1 11 13 bmse000938 1 11 25 bmse000938 1 11 37 bmse000938 1 11 49 bmse000938 1 11 66 bmse000938 1 11 78 bmse000938 1 11 90 bmse000938 1 11 102 bmse000938 1 12 14 bmse000938 1 12 26 bmse000938 1 12 38 bmse000938 1 12 50 bmse000938 1 12 67 bmse000938 1 12 79 bmse000938 1 12 91 bmse000938 1 12 103 bmse000938 1 13 51 bmse000938 1 13 104 bmse000938 1 14 52 bmse000938 1 14 105 bmse000938 1 15 53 bmse000938 1 15 106 bmse000938 1 16 108 bmse000938 1 16 112 bmse000938 1 16 116 bmse000938 1 16 120 bmse000938 1 16 124 bmse000938 1 16 128 bmse000938 1 16 134 bmse000938 1 16 138 bmse000938 1 16 142 bmse000938 1 16 146 bmse000938 1 16 150 bmse000938 1 16 154 bmse000938 1 17 109 bmse000938 1 17 113 bmse000938 1 17 117 bmse000938 1 17 121 bmse000938 1 17 125 bmse000938 1 17 129 bmse000938 1 17 135 bmse000938 1 17 139 bmse000938 1 17 143 bmse000938 1 17 147 bmse000938 1 17 151 bmse000938 1 17 155 bmse000938 1 18 110 bmse000938 1 18 114 bmse000938 1 18 118 bmse000938 1 18 122 bmse000938 1 18 126 bmse000938 1 18 130 bmse000938 1 18 136 bmse000938 1 18 140 bmse000938 1 18 144 bmse000938 1 18 148 bmse000938 1 18 152 bmse000938 1 18 156 bmse000938 1 19 111 bmse000938 1 19 115 bmse000938 1 19 119 bmse000938 1 19 123 bmse000938 1 19 127 bmse000938 1 19 131 bmse000938 1 19 137 bmse000938 1 19 141 bmse000938 1 19 145 bmse000938 1 19 149 bmse000938 1 19 153 bmse000938 1 19 157 bmse000938 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 bmse000938 _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 ? ? bmse000938 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 ? ? bmse000938 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 ? ? bmse000938 1 2 ? ? bmse000938 1 3 ? ? bmse000938 1 4 ? ? bmse000938 1 5 ? ? bmse000938 1 6 ? ? bmse000938 1 7 ? ? bmse000938 1 8 ? ? bmse000938 1 9 ? ? bmse000938 1 10 ? ? bmse000938 1 11 ? ? bmse000938 1 12 ? ? bmse000938 1 13 ? ? bmse000938 1 14 ? ? bmse000938 1 15 ? ? bmse000938 1 16 ? ? bmse000938 1 17 ? ? bmse000938 1 18 ? ? bmse000938 1 19 ? ? bmse000938 1 20 ? ? bmse000938 1 21 ? ? bmse000938 1 22 ? ? bmse000938 1 23 ? ? bmse000938 1 24 ? ? bmse000938 1 25 ? ? bmse000938 1 26 ? ? bmse000938 1 27 ? ? bmse000938 1 28 ? ? bmse000938 1 29 ? ? bmse000938 1 30 ? ? bmse000938 1 31 ? ? bmse000938 1 32 ? ? bmse000938 1 33 ? ? bmse000938 1 34 ? ? bmse000938 1 35 ? ? bmse000938 1 36 ? ? bmse000938 1 37 ? ? bmse000938 1 38 ? ? bmse000938 1 39 ? ? bmse000938 1 40 ? ? bmse000938 1 41 ? ? bmse000938 1 42 ? ? bmse000938 1 43 ? ? bmse000938 1 44 ? ? bmse000938 1 45 ? ? bmse000938 1 46 ? ? bmse000938 1 47 ? ? bmse000938 1 48 ? ? bmse000938 1 49 ? ? bmse000938 1 50 ? ? bmse000938 1 51 ? ? bmse000938 1 52 ? ? bmse000938 1 53 ? ? bmse000938 1 54 ? ? bmse000938 1 55 ? ? bmse000938 1 56 ? ? bmse000938 1 57 ? ? bmse000938 1 58 ? ? bmse000938 1 59 ? ? bmse000938 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 2.95 ? Height bmse000938 1 2 3.00 ? Height bmse000938 1 3 5.24 ? Height bmse000938 1 4 5.42 ? Height bmse000938 1 5 7.20 ? Height bmse000938 1 6 7.43 ? Height bmse000938 1 7 3.27 ? Height bmse000938 1 8 0.98 ? Height bmse000938 1 9 3.88 ? Height bmse000938 1 10 4.24 ? Height bmse000938 1 11 7.41 ? Height bmse000938 1 12 7.70 ? Height bmse000938 1 13 2.72 ? Height bmse000938 1 14 2.47 ? Height bmse000938 1 15 2.45 ? Height bmse000938 1 16 2.17 ? Height bmse000938 1 17 2.06 ? Height bmse000938 1 18 2.67 ? Height bmse000938 1 19 2.84 ? Height bmse000938 1 20 2.97 ? Height bmse000938 1 21 4.20 ? Height bmse000938 1 22 3.14 ? Height bmse000938 1 23 3.49 ? Height bmse000938 1 24 5.60 ? Height bmse000938 1 25 3.29 ? Height bmse000938 1 26 5.14 ? Height bmse000938 1 27 4.34 ? Height bmse000938 1 28 6.26 ? Height bmse000938 1 29 1.46 ? Height bmse000938 1 30 2.90 ? Height bmse000938 1 31 4.11 ? Height bmse000938 1 32 2.89 ? Height bmse000938 1 33 2.65 ? Height bmse000938 1 34 2.52 ? Height bmse000938 1 35 3.46 ? Height bmse000938 1 36 4.96 ? Height bmse000938 1 37 3.42 ? Height bmse000938 1 38 4.47 ? Height bmse000938 1 39 9.31 ? Height bmse000938 1 40 5.69 ? Height bmse000938 1 41 1.91 ? Height bmse000938 1 42 1.93 ? Height bmse000938 1 43 1.76 ? Height bmse000938 1 44 1.73 ? Height bmse000938 1 45 2.93 ? Height bmse000938 1 46 2.99 ? Height bmse000938 1 47 1.89 ? Height bmse000938 1 48 1.91 ? Height bmse000938 1 49 1.82 ? Height bmse000938 1 50 2.97 ? Height bmse000938 1 51 2.06 ? Height bmse000938 1 52 1.83 ? Height bmse000938 1 53 3.11 ? Height bmse000938 1 54 2.69 ? Height bmse000938 1 55 1.50 ? Height bmse000938 1 56 2.15 ? Height bmse000938 1 57 2.42 ? Height bmse000938 1 58 3.99 ? Height bmse000938 1 59 2.26 ? Height bmse000938 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 5.2255 ? bmse000938 1 2 1 5.2193 ? bmse000938 1 3 1 4.6705 ? bmse000938 1 4 1 4.6572 ? bmse000938 1 5 1 4.4530 ? bmse000938 1 6 1 4.4400 ? bmse000938 1 7 1 3.9588 ? bmse000938 1 8 1 3.9489 ? bmse000938 1 9 1 3.9416 ? bmse000938 1 10 1 3.9384 ? bmse000938 1 11 1 3.9268 ? bmse000938 1 12 1 3.9212 ? bmse000938 1 13 1 3.8747 ? bmse000938 1 14 1 3.8711 ? bmse000938 1 15 1 3.8617 ? bmse000938 1 16 1 3.8544 ? bmse000938 1 17 1 3.8418 ? bmse000938 1 18 1 3.8262 ? bmse000938 1 19 1 3.8139 ? bmse000938 1 20 1 3.8108 ? bmse000938 1 21 1 3.8054 ? bmse000938 1 22 1 3.7936 ? bmse000938 1 23 1 3.7903 ? bmse000938 1 24 1 3.7852 ? bmse000938 1 25 1 3.7756 ? bmse000938 1 26 1 3.7715 ? bmse000938 1 27 1 3.7619 ? bmse000938 1 28 1 3.7556 ? bmse000938 1 29 1 3.7422 ? bmse000938 1 30 1 3.7356 ? bmse000938 1 31 1 3.7298 ? bmse000938 1 32 1 3.7239 ? bmse000938 1 33 1 3.7156 ? bmse000938 1 34 1 3.6790 ? bmse000938 1 35 1 3.6751 ? bmse000938 1 36 1 3.6663 ? bmse000938 1 37 1 3.6625 ? bmse000938 1 38 1 3.6584 ? bmse000938 1 39 1 3.6507 ? bmse000938 1 40 1 3.6347 ? bmse000938 1 41 1 3.6200 ? bmse000938 1 42 1 3.6093 ? bmse000938 1 43 1 3.6042 ? bmse000938 1 44 1 3.6010 ? bmse000938 1 45 1 3.5910 ? bmse000938 1 46 1 3.5847 ? bmse000938 1 47 1 3.5745 ? bmse000938 1 48 1 3.5682 ? bmse000938 1 49 1 3.5587 ? bmse000938 1 50 1 3.5512 ? bmse000938 1 51 1 3.5457 ? bmse000938 1 52 1 3.5423 ? bmse000938 1 53 1 3.5382 ? bmse000938 1 54 1 3.5349 ? bmse000938 1 55 1 3.5291 ? bmse000938 1 56 1 3.5216 ? bmse000938 1 57 1 3.2976 ? bmse000938 1 58 1 3.2831 ? bmse000938 1 59 1 3.2693 ? bmse000938 1 stop_ save_