data_bmse000804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000804 _Entry.Title sucrose _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/BMSE000804 _Entry.BMRB_internal_directory_name sucrose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Dan Bearden D. bmse000804 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 bmse000804 stop_ loop_ _Release.Release_number _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' bmse000804 2 2011-09-09 2011-07-27 update BMRB 'Brought up to date with latest Dictionary' bmse000804 3 2011-12-08 2011-07-27 update BMRB 'Changing chemcomp name from sucrose for database consistency' bmse000804 4 2011-12-14 2011-07-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000804 5 2012-01-06 2011-07-27 update BMRB 'added spectrometer model and probe info' bmse000804 6 2012-09-13 2011-07-27 update BMRB 'Added PubChem SID 126596844 to database loop' bmse000804 7 2012-10-17 2011-07-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000804 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000804 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000804 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000804 _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. bmse000804 1 2 T. Barrett T. ? bmse000804 1 3 D. Benson D. A. bmse000804 1 4 S. Bryant S. H. bmse000804 1 5 K. Canese K. ? bmse000804 1 6 V. Chetvenin V. ? bmse000804 1 7 D. Church D. M. bmse000804 1 8 M. DiCuccio M. ? bmse000804 1 9 R. Edgar R. ? bmse000804 1 10 S. Federhen S. ? bmse000804 1 11 L. Geer L. Y. bmse000804 1 12 W. Helmberg W. ? bmse000804 1 13 Y. Kapustin Y. ? bmse000804 1 14 D. Kenton D. L. bmse000804 1 15 O. Khovayko O. ? bmse000804 1 16 D. Lipman D. J. bmse000804 1 17 T. Madden T. L. bmse000804 1 18 D. Maglott D. R. bmse000804 1 19 J. Ostell J. ? bmse000804 1 20 K. Pruitt K. D. bmse000804 1 21 G. Schuler G. D. bmse000804 1 22 L. Schriml L. M. bmse000804 1 23 E. Sequeira E. ? bmse000804 1 24 S. Sherry S. T. bmse000804 1 25 K. Sirotkin K. ? bmse000804 1 26 A. Souvorov A. ? bmse000804 1 27 G. Starchenko G. ? bmse000804 1 28 T. Suzek T. O. bmse000804 1 29 R. Tatusov R. ? bmse000804 1 30 T. Tatusova T. A. bmse000804 1 31 L. Bagner L. ? bmse000804 1 32 E. Yaschenko E. ? bmse000804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000804 _Assembly.ID 1 _Assembly.Name Sucrose _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 sucrose 1 $sucrose yes native no no bmse000804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sucrose _Entity.Sf_category entity _Entity.Sf_framecode sucrose _Entity.Entry_ID bmse000804 _Entity.ID 1 _Entity.Name sucrose _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 bmse000804 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 bmse000804 _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 $sucrose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000804 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 bmse000804 _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 $sucrose 'chemical synthesis' bmse000804 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 bmse000804 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Sucrose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,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 bmse000804.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000804.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 'Sucrose, pure' synonym bmse000804 1 'Sucrose, dust' synonym bmse000804 1 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl' synonym bmse000804 1 'Granulated sugar' synonym bmse000804 1 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside synonym bmse000804 1 Sugar synonym bmse000804 1 'Fructofuranoside, alpha-D-glucopyranosyl, beta-D' synonym bmse000804 1 Microse synonym bmse000804 1 D-Sucrose synonym bmse000804 1 Amerfond synonym bmse000804 1 'White sugar' synonym bmse000804 1 SUCROSE synonym bmse000804 1 'Glucopyranoside, beta-D-fructofuranosyl, alpha-D' synonym bmse000804 1 'Cane sugar' synonym bmse000804 1 'Rock candy' synonym bmse000804 1 "Confectioner's sugar" synonym bmse000804 1 'Sucraloxum [INN-Latin]' synonym bmse000804 1 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl-' synonym bmse000804 1 beta-D-Fructofuranosyl-alpha-D-glucopyranoside synonym bmse000804 1 (alpha-D-Glucosido)-beta-D-fructofuranoside synonym bmse000804 1 Saccharose synonym bmse000804 1 Rohrzucker synonym bmse000804 1 Amerfand synonym bmse000804 1 'Beet sugar' synonym bmse000804 1 'Table sugar' synonym bmse000804 1 Sucrose synonym bmse000804 1 Saccharum synonym bmse000804 1 'beta-D-Fructofuranosyl alpha-D-glucopyranoside' synonym bmse000804 1 'alpha-D-Glucopyranosyl beta-D-fructofuranoside' synonym bmse000804 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/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 ; INCHI na na bmse000804 1 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHI ALATIS 3.003 bmse000804 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-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC bmse000804 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000804 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000804 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000804 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@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O bmse000804 1 canonical C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O bmse000804 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 C11 C 4.2690 -0.5961 1 bmse000804 1 C9 C 3.4030 -1.0961 2 bmse000804 1 C8 C 3.4030 -2.0961 3 bmse000804 1 C6 C 4.2690 -2.5961 4 bmse000804 1 C4 C 5.1350 -2.0961 5 bmse000804 1 C1 C 6.0010 -2.5961 6 bmse000804 1 O23 O 4.2690 0.4039 7 bmse000804 1 O19 O 2.5369 -0.5961 8 bmse000804 1 O18 O 2.5369 -2.5961 9 bmse000804 1 O16 O 4.2690 -3.5961 10 bmse000804 1 O21 O 5.1350 -1.0961 11 bmse000804 1 O13 O 6.0010 -3.5961 12 bmse000804 1 C12 C 5.1350 0.9039 13 bmse000804 1 C10 C 4.6350 1.7699 14 bmse000804 1 C7 C 5.3041 2.5131 15 bmse000804 1 C5 C 6.2177 2.1063 16 bmse000804 1 C2 C 7.0837 2.6063 17 bmse000804 1 O22 O 6.1132 1.1118 18 bmse000804 1 O20 O 3.6405 1.8745 19 bmse000804 1 O17 O 5.0962 3.4912 20 bmse000804 1 O14 O 7.9497 2.1063 21 bmse000804 1 C3 C 5.3429 -0.0742 22 bmse000804 1 O15 O 6.2940 -0.3833 23 bmse000804 1 H37 H 3.7321 -0.2861 24 bmse000804 1 H35 H 3.4030 -0.4761 25 bmse000804 1 H34 H 3.4030 -2.7161 26 bmse000804 1 H32 H 4.8059 -2.9061 27 bmse000804 1 H30 H 5.6719 -1.7861 28 bmse000804 1 H24 H 6.6116 -2.7038 29 bmse000804 1 H25 H 6.2131 -2.0135 30 bmse000804 1 H44 H 2.0000 -0.9061 31 bmse000804 1 H43 H 2.5369 -3.2161 32 bmse000804 1 H41 H 3.7321 -3.9061 33 bmse000804 1 H38 H 6.5380 -3.9061 34 bmse000804 1 H36 H 4.2973 1.2500 35 bmse000804 1 H33 H 4.7053 2.6735 36 bmse000804 1 H31 H 6.7377 1.7687 37 bmse000804 1 H26 H 7.4822 3.0813 38 bmse000804 1 H27 H 6.6852 3.0813 39 bmse000804 1 H45 H 3.3883 2.4409 40 bmse000804 1 H42 H 5.5570 3.9061 41 bmse000804 1 H39 H 8.4867 2.4163 42 bmse000804 1 H28 H 4.7233 -0.0959 43 bmse000804 1 H29 H 5.2566 -0.6882 44 bmse000804 1 H40 H 6.4229 -0.9897 45 bmse000804 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C11 C1 BMRB bmse000804 1 C9 C2 BMRB bmse000804 1 C8 C3 BMRB bmse000804 1 C6 C4 BMRB bmse000804 1 C4 C5 BMRB bmse000804 1 C1 C6 BMRB bmse000804 1 O23 O7 BMRB bmse000804 1 O19 O8 BMRB bmse000804 1 O18 O9 BMRB bmse000804 1 O16 O10 BMRB bmse000804 1 O21 O11 BMRB bmse000804 1 O13 O12 BMRB bmse000804 1 C12 C13 BMRB bmse000804 1 C10 C14 BMRB bmse000804 1 C7 C15 BMRB bmse000804 1 C5 C16 BMRB bmse000804 1 C2 C17 BMRB bmse000804 1 O22 O18 BMRB bmse000804 1 O20 O19 BMRB bmse000804 1 O17 O20 BMRB bmse000804 1 O14 O21 BMRB bmse000804 1 C3 C22 BMRB bmse000804 1 O15 O23 BMRB bmse000804 1 H37 H24 BMRB bmse000804 1 H35 H25 BMRB bmse000804 1 H34 H26 BMRB bmse000804 1 H32 H27 BMRB bmse000804 1 H30 H28 BMRB bmse000804 1 H24 H29 BMRB bmse000804 1 H25 H30 BMRB bmse000804 1 H44 H31 BMRB bmse000804 1 H43 H32 BMRB bmse000804 1 H41 H33 BMRB bmse000804 1 H38 H34 BMRB bmse000804 1 H36 H35 BMRB bmse000804 1 H33 H36 BMRB bmse000804 1 H31 H37 BMRB bmse000804 1 H26 H38 BMRB bmse000804 1 H27 H39 BMRB bmse000804 1 H45 H40 BMRB bmse000804 1 H42 H41 BMRB bmse000804 1 H39 H42 BMRB bmse000804 1 H28 H43 BMRB bmse000804 1 H29 H44 BMRB bmse000804 1 H40 H45 BMRB bmse000804 1 C11 C11 ALATIS bmse000804 1 C9 C9 ALATIS bmse000804 1 C8 C8 ALATIS bmse000804 1 C6 C6 ALATIS bmse000804 1 C4 C4 ALATIS bmse000804 1 C1 C1 ALATIS bmse000804 1 O23 O23 ALATIS bmse000804 1 O19 O19 ALATIS bmse000804 1 O18 O18 ALATIS bmse000804 1 O16 O16 ALATIS bmse000804 1 O21 O21 ALATIS bmse000804 1 O13 O13 ALATIS bmse000804 1 C12 C12 ALATIS bmse000804 1 C10 C10 ALATIS bmse000804 1 C7 C7 ALATIS bmse000804 1 C5 C5 ALATIS bmse000804 1 C2 C2 ALATIS bmse000804 1 O22 O22 ALATIS bmse000804 1 O20 O20 ALATIS bmse000804 1 O17 O17 ALATIS bmse000804 1 O14 O14 ALATIS bmse000804 1 C3 C3 ALATIS bmse000804 1 O15 O15 ALATIS bmse000804 1 H37 H37 ALATIS bmse000804 1 H35 H35 ALATIS bmse000804 1 H34 H34 ALATIS bmse000804 1 H32 H32 ALATIS bmse000804 1 H30 H30 ALATIS bmse000804 1 H24 H24 ALATIS bmse000804 1 H25 H25 ALATIS bmse000804 1 H44 H44 ALATIS bmse000804 1 H43 H43 ALATIS bmse000804 1 H41 H41 ALATIS bmse000804 1 H38 H38 ALATIS bmse000804 1 H36 H36 ALATIS bmse000804 1 H33 H33 ALATIS bmse000804 1 H31 H31 ALATIS bmse000804 1 H26 H26 ALATIS bmse000804 1 H27 H27 ALATIS bmse000804 1 H45 H45 ALATIS bmse000804 1 H42 H42 ALATIS bmse000804 1 H39 H39 ALATIS bmse000804 1 H28 H28 ALATIS bmse000804 1 H29 H29 ALATIS bmse000804 1 H40 H40 ALATIS bmse000804 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 C11 C9 bmse000804 1 2 covalent SING C11 O23 bmse000804 1 3 covalent SING C11 O21 bmse000804 1 4 covalent SING C11 H37 bmse000804 1 5 covalent SING C9 C8 bmse000804 1 6 covalent SING C9 O19 bmse000804 1 7 covalent SING C9 H35 bmse000804 1 8 covalent SING C8 C6 bmse000804 1 9 covalent SING C8 O18 bmse000804 1 10 covalent SING C8 H34 bmse000804 1 11 covalent SING C6 C4 bmse000804 1 12 covalent SING C6 O16 bmse000804 1 13 covalent SING C6 H32 bmse000804 1 14 covalent SING C4 C1 bmse000804 1 15 covalent SING C4 O21 bmse000804 1 16 covalent SING C4 H30 bmse000804 1 17 covalent SING C1 O13 bmse000804 1 18 covalent SING C1 H24 bmse000804 1 19 covalent SING C1 H25 bmse000804 1 20 covalent SING C12 O23 bmse000804 1 21 covalent SING O19 H44 bmse000804 1 22 covalent SING O18 H43 bmse000804 1 23 covalent SING O16 H41 bmse000804 1 24 covalent SING O13 H38 bmse000804 1 25 covalent SING C12 C10 bmse000804 1 26 covalent SING C12 O22 bmse000804 1 27 covalent SING C12 C3 bmse000804 1 28 covalent SING C10 C7 bmse000804 1 29 covalent SING C10 O20 bmse000804 1 30 covalent SING C10 H36 bmse000804 1 31 covalent SING C7 C5 bmse000804 1 32 covalent SING C7 O17 bmse000804 1 33 covalent SING C7 H33 bmse000804 1 34 covalent SING C5 C2 bmse000804 1 35 covalent SING C5 O22 bmse000804 1 36 covalent SING C5 H31 bmse000804 1 37 covalent SING C2 O14 bmse000804 1 38 covalent SING C2 H26 bmse000804 1 39 covalent SING C2 H27 bmse000804 1 40 covalent SING O20 H45 bmse000804 1 41 covalent SING O17 H42 bmse000804 1 42 covalent SING O14 H39 bmse000804 1 43 covalent SING C3 O15 bmse000804 1 44 covalent SING C3 H28 bmse000804 1 45 covalent SING C3 H29 bmse000804 1 46 covalent SING O15 H40 bmse000804 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 126596844 sid Sucrose 'matching entry' bmse000804 1 no PubChem 148828 sid Sucrose 'matching entry' bmse000804 1 no PubChem 5988 cid Sucrose 'matching entry' bmse000804 1 no PubChem 3389 sid Sucrose 'matching entry' bmse000804 1 no KEGG C00089 'compound ID' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 100405-08-1 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 104242-10-6 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 131932-12-2 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 146054-35-5 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 146187-04-4 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 151756-02-4 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 220376-22-7 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 29253-78-9 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 29764-06-5 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 30027-72-6 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 47167-52-2 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 47185-09-1 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 47257-91-0 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 50857-68-6 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 51909-69-4 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 57-50-1 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 64533-66-0 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 65545-99-5 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 75398-84-4 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 76056-38-7 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 78654-77-0 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 80165-03-3 'registry number' Sucrose 'matching entry' bmse000804 1 no 'CAS Registry' 8027-47- 'registry number' Sucrose 'matching entry' bmse000804 1 no CHEBI 17992 ? Sucrose 'matching entry' bmse000804 1 no EINECS 200-334-9 ? Sucrose 'matching entry' bmse000804 1 no CCRIS 2120 ? Sucrose 'matching entry' bmse000804 1 no HSDB 500 ? Sucrose 'matching entry' bmse000804 1 no NSC 406942 ? Sucrose 'matching entry' bmse000804 1 no PDB SUC 'Chemical Component' Sucrose 'matching entry' bmse000804 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 bmse000804 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000804 _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 Sucrose 'natural abundance' 1 $sucrose Solute 20 mM sigma Sucrose bmse000804 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000804 1 3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000804 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000804 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000804 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 bmse000804 _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 bmse000804 1 temperature 298 K bmse000804 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000804 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000804 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000804 1 Processing bmse000804 1 'Data analysis' bmse000804 1 'Peak picking' bmse000804 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 bmse000804 _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 bmse000804 _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 bmse000804 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 bmse000804 _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 bmse000804 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000804 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000804 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' bmse000804 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000804 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000804 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000804 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000804 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000804 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000804 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000804 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 bmse000804 _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 bmse000804 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000804 1 stop_ save_