data_bmse000798 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000798 _Entry.Title D_maltose _Entry.Version_type update _Entry.Submission_date 2011-07-27 _Entry.Accession_date 2011-07-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000798 _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.Entry_ID 1 Dan Bearden D. bmse000798 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000798 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 . . 2011-08-16 2011-07-27 original BMRB 'Original spectra from Birmingham' bmse000798 2 . . 2011-09-09 2011-07-27 update BMRB 'Brought up to date with latest Dictionary' bmse000798 3 . . 2011-12-08 2011-07-27 update BMRB 'Changing chemcomp name from D-(+)-maltose for database consistency' bmse000798 4 . . 2011-12-14 2011-07-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000798 5 . . 2012-01-06 2011-07-27 update BMRB 'added spectrometer model and probe info' bmse000798 6 . . 2012-09-13 2011-07-27 update BMRB 'Added PubChem SID 126596838 to database loop' bmse000798 7 . . 2012-10-17 2011-07-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000798 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000798 9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000798 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000798 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000798 1 2 T. Barrett T. ? bmse000798 1 3 D. Benson D. A. bmse000798 1 4 S. Bryant S. H. bmse000798 1 5 K. Canese K. ? bmse000798 1 6 V. Chetvenin V. ? bmse000798 1 7 D. Church D. M. bmse000798 1 8 M. DiCuccio M. ? bmse000798 1 9 R. Edgar R. ? bmse000798 1 10 S. Federhen S. ? bmse000798 1 11 L. Geer L. Y. bmse000798 1 12 W. Helmberg W. ? bmse000798 1 13 Y. Kapustin Y. ? bmse000798 1 14 D. Kenton D. L. bmse000798 1 15 O. Khovayko O. ? bmse000798 1 16 D. Lipman D. J. bmse000798 1 17 T. Madden T. L. bmse000798 1 18 D. Maglott D. R. bmse000798 1 19 J. Ostell J. ? bmse000798 1 20 K. Pruitt K. D. bmse000798 1 21 G. Schuler G. D. bmse000798 1 22 L. Schriml L. M. bmse000798 1 23 E. Sequeira E. ? bmse000798 1 24 S. Sherry S. T. bmse000798 1 25 K. Sirotkin K. ? bmse000798 1 26 A. Souvorov A. ? bmse000798 1 27 G. Starchenko G. ? bmse000798 1 28 T. Suzek T. O. bmse000798 1 29 R. Tatusov R. ? bmse000798 1 30 T. Tatusova T. A. bmse000798 1 31 L. Bagner L. ? bmse000798 1 32 E. Yaschenko E. ? bmse000798 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000798 _Assembly.ID 1 _Assembly.Name D-(+)-Maltose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 D_maltose 1 $D_maltose yes native no no bmse000798 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_maltose _Entity.Sf_category entity _Entity.Sf_framecode D_maltose _Entity.Entry_ID bmse000798 _Entity.ID 1 _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 bmse000798 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 bmse000798 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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 bmse000798 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 bmse000798 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D_maltose 'chemical synthesis' bmse000798 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 bmse000798 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Maltose _Chem_comp.Type non-polymer _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.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 bmse000798.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000798.mol _Chem_comp.Struct_file_format mol 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 bmse000798 1 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose synonym bmse000798 1 Finetose synonym bmse000798 1 D-Maltose synonym bmse000798 1 MALTOSE synonym bmse000798 1 4-O-alpha-D-Glucopyranosyl-D-glucose synonym bmse000798 1 Maltobiose synonym bmse000798 1 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose synonym bmse000798 1 'Sunmalt S' synonym bmse000798 1 'D-Glucose, 4-O-alpha-D-glucopyranosyl-' synonym bmse000798 1 'Malt sugar' synonym bmse000798 1 Cextromaltose synonym bmse000798 1 Sunmalt synonym bmse000798 1 'Advanctose 100' synonym bmse000798 1 'Maltose, pure' synonym bmse000798 1 Maltodiose synonym bmse000798 1 'Finetose F' synonym bmse000798 1 D-(+)-Maltose synonym bmse000798 1 Maltose synonym bmse000798 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=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 ; INCHI na na bmse000798 1 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 INCHI ALATIS 3.003 bmse000798 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 bmse000798 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 bmse000798 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 bmse000798 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 bmse000798 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 bmse000798 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 bmse000798 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000798 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C10 C 6.8671 0.5000 1 bmse000798 1 C4 C 6.0010 1.0000 2 bmse000798 1 O23 O 6.8671 -0.5000 3 bmse000798 1 C7 C 7.7331 1.0000 4 bmse000798 1 O21 O 6.0010 2.0000 5 bmse000798 1 C2 C 5.1350 0.5000 6 bmse000798 1 C12 C 6.0010 -1.0000 7 bmse000798 1 C8 C 7.7331 2.0000 8 bmse000798 1 O17 O 8.5991 0.5000 9 bmse000798 1 C11 C 6.8671 2.5000 10 bmse000798 1 O14 O 4.2690 1.0000 11 bmse000798 1 O22 O 5.1350 -0.5000 12 bmse000798 1 C9 C 6.0010 -2.0000 13 bmse000798 1 O18 O 8.5991 2.5000 14 bmse000798 1 O20 O 6.8671 3.5000 15 bmse000798 1 C3 C 4.2690 -1.0000 16 bmse000798 1 C6 C 5.1350 -2.5000 17 bmse000798 1 O19 O 6.8671 -2.5000 18 bmse000798 1 C5 C 4.2690 -2.0000 19 bmse000798 1 C1 C 3.4030 -0.5000 20 bmse000798 1 O16 O 5.1350 -3.5000 21 bmse000798 1 O15 O 3.4030 -2.5000 22 bmse000798 1 O13 O 2.5369 -1.0000 23 bmse000798 1 H35 H 6.3301 0.1900 24 bmse000798 1 H29 H 5.4641 1.3100 25 bmse000798 1 H32 H 7.7331 0.3800 26 bmse000798 1 H26 H 4.7365 0.0251 27 bmse000798 1 H27 H 5.5335 0.0251 28 bmse000798 1 H37 H 6.5380 -1.3100 29 bmse000798 1 H33 H 7.7331 2.6200 30 bmse000798 1 H42 H 9.1360 0.8100 31 bmse000798 1 H36 H 7.4040 2.8100 32 bmse000798 1 H39 H 4.2690 1.6200 33 bmse000798 1 H34 H 6.5380 -1.6900 34 bmse000798 1 H43 H 8.5991 3.1200 35 bmse000798 1 H45 H 6.3301 3.8100 36 bmse000798 1 H28 H 4.2690 -0.3800 37 bmse000798 1 H31 H 5.6719 -2.8100 38 bmse000798 1 H44 H 6.8671 -3.1200 39 bmse000798 1 H30 H 4.2690 -2.6200 40 bmse000798 1 H24 H 3.8015 -0.0251 41 bmse000798 1 H25 H 3.0044 -0.0251 42 bmse000798 1 H41 H 4.5981 -3.8100 43 bmse000798 1 H40 H 3.4030 -3.1200 44 bmse000798 1 H38 H 2.0000 -0.6900 45 bmse000798 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C10 C1 BMRB bmse000798 1 C4 C2 BMRB bmse000798 1 O23 O3 BMRB bmse000798 1 C7 C4 BMRB bmse000798 1 O21 O5 BMRB bmse000798 1 C2 C6 BMRB bmse000798 1 C12 C7 BMRB bmse000798 1 C8 C8 BMRB bmse000798 1 O17 O9 BMRB bmse000798 1 C11 C10 BMRB bmse000798 1 O14 O11 BMRB bmse000798 1 O22 O12 BMRB bmse000798 1 C9 C13 BMRB bmse000798 1 O18 O14 BMRB bmse000798 1 O20 O15 BMRB bmse000798 1 C3 C16 BMRB bmse000798 1 C6 C17 BMRB bmse000798 1 O19 O18 BMRB bmse000798 1 C5 C19 BMRB bmse000798 1 C1 C20 BMRB bmse000798 1 O16 O21 BMRB bmse000798 1 O15 O22 BMRB bmse000798 1 O13 O23 BMRB bmse000798 1 H35 H24 BMRB bmse000798 1 H29 H25 BMRB bmse000798 1 H32 H26 BMRB bmse000798 1 H26 H27 BMRB bmse000798 1 H27 H28 BMRB bmse000798 1 H37 H29 BMRB bmse000798 1 H33 H30 BMRB bmse000798 1 H42 H31 BMRB bmse000798 1 H36 H32 BMRB bmse000798 1 H39 H33 BMRB bmse000798 1 H34 H34 BMRB bmse000798 1 H43 H35 BMRB bmse000798 1 H45 H36 BMRB bmse000798 1 H28 H37 BMRB bmse000798 1 H31 H38 BMRB bmse000798 1 H44 H39 BMRB bmse000798 1 H30 H40 BMRB bmse000798 1 H24 H41 BMRB bmse000798 1 H25 H42 BMRB bmse000798 1 H41 H43 BMRB bmse000798 1 H40 H44 BMRB bmse000798 1 H38 H45 BMRB bmse000798 1 C10 C10 ALATIS bmse000798 1 C4 C4 ALATIS bmse000798 1 O23 O23 ALATIS bmse000798 1 C7 C7 ALATIS bmse000798 1 O21 O21 ALATIS bmse000798 1 C2 C2 ALATIS bmse000798 1 C12 C12 ALATIS bmse000798 1 C8 C8 ALATIS bmse000798 1 O17 O17 ALATIS bmse000798 1 C11 C11 ALATIS bmse000798 1 O14 O14 ALATIS bmse000798 1 O22 O22 ALATIS bmse000798 1 C9 C9 ALATIS bmse000798 1 O18 O18 ALATIS bmse000798 1 O20 O20 ALATIS bmse000798 1 C3 C3 ALATIS bmse000798 1 C6 C6 ALATIS bmse000798 1 O19 O19 ALATIS bmse000798 1 C5 C5 ALATIS bmse000798 1 C1 C1 ALATIS bmse000798 1 O16 O16 ALATIS bmse000798 1 O15 O15 ALATIS bmse000798 1 O13 O13 ALATIS bmse000798 1 H35 H35 ALATIS bmse000798 1 H29 H29 ALATIS bmse000798 1 H32 H32 ALATIS bmse000798 1 H26 H26 ALATIS bmse000798 1 H27 H27 ALATIS bmse000798 1 H37 H37 ALATIS bmse000798 1 H33 H33 ALATIS bmse000798 1 H42 H42 ALATIS bmse000798 1 H36 H36 ALATIS bmse000798 1 H39 H39 ALATIS bmse000798 1 H34 H34 ALATIS bmse000798 1 H43 H43 ALATIS bmse000798 1 H45 H45 ALATIS bmse000798 1 H28 H28 ALATIS bmse000798 1 H31 H31 ALATIS bmse000798 1 H44 H44 ALATIS bmse000798 1 H30 H30 ALATIS bmse000798 1 H24 H24 ALATIS bmse000798 1 H25 H25 ALATIS bmse000798 1 H41 H41 ALATIS bmse000798 1 H40 H40 ALATIS bmse000798 1 H38 H38 ALATIS bmse000798 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C10 C4 bmse000798 1 2 covalent SING C10 O23 bmse000798 1 3 covalent SING C10 C7 bmse000798 1 4 covalent SING C10 H35 bmse000798 1 5 covalent SING C4 O21 bmse000798 1 6 covalent SING C4 C2 bmse000798 1 7 covalent SING C4 H29 bmse000798 1 8 covalent SING O23 C12 bmse000798 1 9 covalent SING C7 C8 bmse000798 1 10 covalent SING C7 O17 bmse000798 1 11 covalent SING C7 H32 bmse000798 1 12 covalent SING O21 C11 bmse000798 1 13 covalent SING C2 O14 bmse000798 1 14 covalent SING C2 H26 bmse000798 1 15 covalent SING C2 H27 bmse000798 1 16 covalent SING C12 O22 bmse000798 1 17 covalent SING C12 C9 bmse000798 1 18 covalent SING C12 H37 bmse000798 1 19 covalent SING C8 C11 bmse000798 1 20 covalent SING C8 O18 bmse000798 1 21 covalent SING C8 H33 bmse000798 1 22 covalent SING O17 H42 bmse000798 1 23 covalent SING C11 O20 bmse000798 1 24 covalent SING C11 H36 bmse000798 1 25 covalent SING O14 H39 bmse000798 1 26 covalent SING O22 C3 bmse000798 1 27 covalent SING C9 C6 bmse000798 1 28 covalent SING C9 O19 bmse000798 1 29 covalent SING C9 H34 bmse000798 1 30 covalent SING O18 H43 bmse000798 1 31 covalent SING O20 H45 bmse000798 1 32 covalent SING C3 C5 bmse000798 1 33 covalent SING C3 C1 bmse000798 1 34 covalent SING C3 H28 bmse000798 1 35 covalent SING C6 C5 bmse000798 1 36 covalent SING C6 O16 bmse000798 1 37 covalent SING C6 H31 bmse000798 1 38 covalent SING O19 H44 bmse000798 1 39 covalent SING C5 O15 bmse000798 1 40 covalent SING C5 H30 bmse000798 1 41 covalent SING C1 O13 bmse000798 1 42 covalent SING C1 H24 bmse000798 1 43 covalent SING C1 H25 bmse000798 1 44 covalent SING O16 H41 bmse000798 1 45 covalent SING O15 H40 bmse000798 1 46 covalent SING O13 H38 bmse000798 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 126596838 sid D-(+)-Maltose 'matching entry' bmse000798 1 no PubChem 149177 sid D-(+)-Maltose 'matching entry' bmse000798 1 no PubChem 6255 cid D-(+)-Maltose 'matching entry' bmse000798 1 no PubChem 3508 sid D-(+)-Maltose 'matching entry' bmse000798 1 no KEGG C00208 'compound ID' D-(+)-Maltose 'matching entry' bmse000798 1 no 'CAS Registry' 69-79-4 'registry number' D-(+)-Maltose 'matching entry' bmse000798 1 no 'CAS Registry' 73824-72-3 'registry number' D-(+)-Maltose 'matching entry' bmse000798 1 no 'CAS Registry' 77072-48-1 'registry number' D-(+)-Maltose 'matching entry' bmse000798 1 no CHEBI 17306 ? D-(+)-Maltose 'matching entry' bmse000798 1 no EINECS 200-716-5 ? D-(+)-Maltose 'matching entry' bmse000798 1 no 'Beilstein Handbook Reference' 5-17-07-00189 ? D-(+)-Maltose 'matching entry' bmse000798 1 no PDB MAL 'Chemical Component' D-(+)-Maltose 'matching entry' bmse000798 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 bmse000798 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000798 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Maltose 'natural abundance' 1 $D_maltose Solute 20 mM sigma 'D-(+)-Maltose monohydrate' bmse000798 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000798 1 3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000798 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000798 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000798 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 bmse000798 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000798 1 temperature 298 K bmse000798 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000798 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000798 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000798 1 Processing bmse000798 1 'Data analysis' bmse000798 1 'Peak picking' bmse000798 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000798 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000798 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000798 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000798 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000798 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000798 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000798 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000798 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000798 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000798 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000798 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000798 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000798 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000798 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000798 1 3 02.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000798 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000798 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000798 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000798 1 stop_ save_