data_bmse000918 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000918 _Entry.Title sucrose _Entry.Version_type update _Entry.Submission_date 2012-02-13 _Entry.Accession_date 2012-02-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-13 _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 sucrose 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. ? ? bmse000918 2 Mark Anderson M. E. ? bmse000918 3 John Markley J. L. ? bmse000918 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 bmse000918 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000918 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-13 2012-02-13 original BMRB "Original spectra from BMRB" bmse000918 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080919 to database loop" bmse000918 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000918 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000918 _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. ? bmse000918 1 2 T. Barrett T. ? ? bmse000918 1 3 D. Benson D. A. ? bmse000918 1 4 S. Bryant S. H. ? bmse000918 1 5 K. Canese K. ? ? bmse000918 1 6 V. Chetvenin V. ? ? bmse000918 1 7 D. Church D. M. ? bmse000918 1 8 M. DiCuccio M. ? ? bmse000918 1 9 R. Edgar R. ? ? bmse000918 1 10 S. Federhen S. ? ? bmse000918 1 11 L. Geer L. Y. ? bmse000918 1 12 W. Helmberg W. ? ? bmse000918 1 13 Y. Kapustin Y. ? ? bmse000918 1 14 D. Kenton D. L. ? bmse000918 1 15 O. Khovayko O. ? ? bmse000918 1 16 D. Lipman D. J. ? bmse000918 1 17 T. Madden T. L. ? bmse000918 1 18 D. Maglott D. R. ? bmse000918 1 19 J. Ostell J. ? ? bmse000918 1 20 K. Pruitt K. D. ? bmse000918 1 21 G. Schuler G. D. ? bmse000918 1 22 L. Schriml L. M. ? bmse000918 1 23 E. Sequeira E. ? ? bmse000918 1 24 S. Sherry S. T. ? bmse000918 1 25 K. Sirotkin K. ? ? bmse000918 1 26 A. Souvorov A. ? ? bmse000918 1 27 G. Starchenko G. ? ? bmse000918 1 28 T. Suzek T. O. ? bmse000918 1 29 R. Tatusov R. ? ? bmse000918 1 30 T. Tatusova T. A. ? bmse000918 1 31 L. Bagner L. ? ? bmse000918 1 32 E. Yaschenko E. ? ? bmse000918 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000918 _Assembly.ID 1 _Assembly.Name Sucrose _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 sucrose 1 $sucrose yes native no no . . . bmse000918 1 stop_ save_ save_sucrose _Entity.Sf_category entity _Entity.Sf_framecode sucrose _Entity.Entry_ID bmse000918 _Entity.ID 1 _Entity.BMRB_code ? _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 bmse000918 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 bmse000918 _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 $sucrose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000918 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 bmse000918 _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 $sucrose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000918 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000918 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Sucrose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _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.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/sucrose/lit/3389.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/sucrose/lit/3389.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 "Sucrose, pure" synonym bmse000918 1 "Sucrose, dust" synonym bmse000918 1 "alpha-D-Glucopyranoside, beta-D-fructofuranosyl" synonym bmse000918 1 "Granulated sugar" synonym bmse000918 1 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside synonym bmse000918 1 Sugar synonym bmse000918 1 "Fructofuranoside, alpha-D-glucopyranosyl, beta-D" synonym bmse000918 1 Microse synonym bmse000918 1 D-Sucrose synonym bmse000918 1 Amerfond synonym bmse000918 1 "White sugar" synonym bmse000918 1 SUCROSE synonym bmse000918 1 "Glucopyranoside, beta-D-fructofuranosyl, alpha-D" synonym bmse000918 1 "Cane sugar" synonym bmse000918 1 "Rock candy" synonym bmse000918 1 "Confectioner's sugar" synonym bmse000918 1 "Sucraloxum [INN-Latin]" synonym bmse000918 1 "alpha-D-Glucopyranoside, beta-D-fructofuranosyl-" synonym bmse000918 1 beta-D-Fructofuranosyl-alpha-D-glucopyranoside synonym bmse000918 1 (alpha-D-Glucosido)-beta-D-fructofuranoside synonym bmse000918 1 Saccharose synonym bmse000918 1 Rohrzucker synonym bmse000918 1 Amerfand synonym bmse000918 1 "Beet sugar" synonym bmse000918 1 "Table sugar" synonym bmse000918 1 Sucrose synonym bmse000918 1 Saccharum synonym bmse000918 1 "beta-D-Fructofuranosyl alpha-D-glucopyranoside" synonym bmse000918 1 "alpha-D-Glucopyranosyl beta-D-fructofuranoside" synonym bmse000918 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 bmse000918 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 bmse000918 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 bmse000918 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 bmse000918 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 bmse000918 1 canonical C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O bmse000918 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 ? ? ? ? 4.2690 -0.5961 bmse000918 1 C2 C ? ? ? ? 3.4030 -1.0961 bmse000918 1 C3 C ? ? ? ? 3.4030 -2.0961 bmse000918 1 C4 C ? ? ? ? 4.2690 -2.5961 bmse000918 1 C5 C ? ? ? ? 5.1350 -2.0961 bmse000918 1 C6 C ? ? ? ? 6.0010 -2.5961 bmse000918 1 O7 O ? ? ? ? 4.2690 0.4039 bmse000918 1 O8 O ? ? ? ? 2.5369 -0.5961 bmse000918 1 O9 O ? ? ? ? 2.5369 -2.5961 bmse000918 1 O10 O ? ? ? ? 4.2690 -3.5961 bmse000918 1 O11 O ? ? ? ? 5.1350 -1.0961 bmse000918 1 O12 O ? ? ? ? 6.0010 -3.5961 bmse000918 1 C13 C ? ? ? ? 5.1350 0.9039 bmse000918 1 C14 C ? ? ? ? 4.6350 1.7699 bmse000918 1 C15 C ? ? ? ? 5.3041 2.5131 bmse000918 1 C16 C ? ? ? ? 6.2177 2.1063 bmse000918 1 C17 C ? ? ? ? 7.0837 2.6063 bmse000918 1 O18 O ? ? ? ? 6.1132 1.1118 bmse000918 1 O19 O ? ? ? ? 3.6405 1.8745 bmse000918 1 O20 O ? ? ? ? 5.0962 3.4912 bmse000918 1 O21 O ? ? ? ? 7.9497 2.1063 bmse000918 1 C22 C ? ? ? ? 5.3429 -0.0742 bmse000918 1 O23 O ? ? ? ? 6.2940 -0.3833 bmse000918 1 H24 H ? ? ? ? 3.7321 -0.2861 bmse000918 1 H25 H ? ? ? ? 3.4030 -0.4761 bmse000918 1 H26 H ? ? ? ? 3.4030 -2.7161 bmse000918 1 H27 H ? ? ? ? 4.8059 -2.9061 bmse000918 1 H28 H ? ? ? ? 5.6719 -1.7861 bmse000918 1 H29 H ? ? ? ? 6.6116 -2.7038 bmse000918 1 H30 H ? ? ? ? 6.2131 -2.0135 bmse000918 1 H31 H ? ? ? ? 2.0000 -0.9061 bmse000918 1 H32 H ? ? ? ? 2.5369 -3.2161 bmse000918 1 H33 H ? ? ? ? 3.7321 -3.9061 bmse000918 1 H34 H ? ? ? ? 6.5380 -3.9061 bmse000918 1 H35 H ? ? ? ? 4.2973 1.2500 bmse000918 1 H36 H ? ? ? ? 4.7053 2.6735 bmse000918 1 H37 H ? ? ? ? 6.7377 1.7687 bmse000918 1 H38 H ? ? ? ? 7.4822 3.0813 bmse000918 1 H39 H ? ? ? ? 6.6852 3.0813 bmse000918 1 H40 H ? ? ? ? 3.3883 2.4409 bmse000918 1 H41 H ? ? ? ? 5.5570 3.9061 bmse000918 1 H42 H ? ? ? ? 8.4867 2.4163 bmse000918 1 H43 H ? ? ? ? 4.7233 -0.0959 bmse000918 1 H44 H ? ? ? ? 5.2566 -0.6882 bmse000918 1 H45 H ? ? ? ? 6.4229 -0.9897 bmse000918 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 bmse000918 1 C2 C2 BMRB bmse000918 1 C3 C3 BMRB bmse000918 1 C4 C4 BMRB bmse000918 1 C5 C5 BMRB bmse000918 1 C6 C6 BMRB bmse000918 1 O7 O7 BMRB bmse000918 1 O8 O8 BMRB bmse000918 1 O9 O9 BMRB bmse000918 1 O10 O10 BMRB bmse000918 1 O11 O11 BMRB bmse000918 1 O12 O12 BMRB bmse000918 1 C13 C13 BMRB bmse000918 1 C14 C14 BMRB bmse000918 1 C15 C15 BMRB bmse000918 1 C16 C16 BMRB bmse000918 1 C17 C17 BMRB bmse000918 1 O18 O18 BMRB bmse000918 1 O19 O19 BMRB bmse000918 1 O20 O20 BMRB bmse000918 1 O21 O21 BMRB bmse000918 1 C22 C22 BMRB bmse000918 1 O23 O23 BMRB bmse000918 1 H24 H24 BMRB bmse000918 1 H25 H25 BMRB bmse000918 1 H26 H26 BMRB bmse000918 1 H27 H27 BMRB bmse000918 1 H28 H28 BMRB bmse000918 1 H29 H29 BMRB bmse000918 1 H30 H30 BMRB bmse000918 1 H31 H31 BMRB bmse000918 1 H32 H32 BMRB bmse000918 1 H33 H33 BMRB bmse000918 1 H34 H34 BMRB bmse000918 1 H35 H35 BMRB bmse000918 1 H36 H36 BMRB bmse000918 1 H37 H37 BMRB bmse000918 1 H38 H38 BMRB bmse000918 1 H39 H39 BMRB bmse000918 1 H40 H40 BMRB bmse000918 1 H41 H41 BMRB bmse000918 1 H42 H42 BMRB bmse000918 1 H43 H43 BMRB bmse000918 1 H44 H44 BMRB bmse000918 1 H45 H45 BMRB bmse000918 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 ? bmse000918 1 2 covalent SING C1 O7 ? bmse000918 1 3 covalent SING C1 O11 ? bmse000918 1 4 covalent SING C1 H24 ? bmse000918 1 5 covalent SING C2 C3 ? bmse000918 1 6 covalent SING C2 O8 ? bmse000918 1 7 covalent SING C2 H25 ? bmse000918 1 8 covalent SING C3 C4 ? bmse000918 1 9 covalent SING C3 O9 ? bmse000918 1 10 covalent SING C3 H26 ? bmse000918 1 11 covalent SING C4 C5 ? bmse000918 1 12 covalent SING C4 O10 ? bmse000918 1 13 covalent SING C4 H27 ? bmse000918 1 14 covalent SING C5 C6 ? bmse000918 1 15 covalent SING C5 O11 ? bmse000918 1 16 covalent SING C5 H28 ? bmse000918 1 17 covalent SING C6 O12 ? bmse000918 1 18 covalent SING C6 H29 ? bmse000918 1 19 covalent SING C6 H30 ? bmse000918 1 20 covalent SING C13 O7 ? bmse000918 1 21 covalent SING O8 H31 ? bmse000918 1 22 covalent SING O9 H32 ? bmse000918 1 23 covalent SING O10 H33 ? bmse000918 1 24 covalent SING O12 H34 ? bmse000918 1 25 covalent SING C13 C14 ? bmse000918 1 26 covalent SING C13 O18 ? bmse000918 1 27 covalent SING C13 C22 ? bmse000918 1 28 covalent SING C14 C15 ? bmse000918 1 29 covalent SING C14 O19 ? bmse000918 1 30 covalent SING C14 H35 ? bmse000918 1 31 covalent SING C15 C16 ? bmse000918 1 32 covalent SING C15 O20 ? bmse000918 1 33 covalent SING C15 H36 ? bmse000918 1 34 covalent SING C16 C17 ? bmse000918 1 35 covalent SING C16 O18 ? bmse000918 1 36 covalent SING C16 H37 ? bmse000918 1 37 covalent SING C17 O21 ? bmse000918 1 38 covalent SING C17 H38 ? bmse000918 1 39 covalent SING C17 H39 ? bmse000918 1 40 covalent SING O19 H40 ? bmse000918 1 41 covalent SING O20 H41 ? bmse000918 1 42 covalent SING O21 H42 ? bmse000918 1 43 covalent SING C22 O23 ? bmse000918 1 44 covalent SING C22 H43 ? bmse000918 1 45 covalent SING C22 H44 ? bmse000918 1 46 covalent SING O23 H45 ? bmse000918 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 144080919 sid ? Sucrose ? "matching entry" ? bmse000918 1 no PubChem 148828 sid ? Sucrose ? "matching entry" ? bmse000918 1 no PubChem 5988 cid ? Sucrose ? "matching entry" ? bmse000918 1 no PubChem 3389 sid ? Sucrose ? "matching entry" ? bmse000918 1 no KEGG C00089 "compound ID" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 100405-08-1 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 104242-10-6 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 131932-12-2 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 146054-35-5 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 146187-04-4 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 151756-02-4 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 220376-22-7 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 29253-78-9 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 29764-06-5 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 30027-72-6 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 47167-52-2 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 47185-09-1 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 47257-91-0 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 50857-68-6 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 51909-69-4 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 57-50-1 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 64533-66-0 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 65545-99-5 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 75398-84-4 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 76056-38-7 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 78654-77-0 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 80165-03-3 "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no "CAS Registry" 8027-47- "registry number" ? Sucrose ? "matching entry" ? bmse000918 1 no CHEBI 17992 ? ? Sucrose ? "matching entry" ? bmse000918 1 no EINECS 200-334-9 ? ? Sucrose ? "matching entry" ? bmse000918 1 no CCRIS 2120 ? ? Sucrose ? "matching entry" ? bmse000918 1 no HSDB 500 ? ? Sucrose ? "matching entry" ? bmse000918 1 no NSC 406942 ? ? Sucrose ? "matching entry" ? bmse000918 1 no PDB SUC "Chemical Component" ? Sucrose ? "matching entry" ? bmse000918 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 bmse000918 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000918 _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 Sucrose "natural abundance" 1 $sucrose ? Solute 100 ? ? mM ? sigma Sucrose ? bmse000918 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000918 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000918 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000918 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000918 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 bmse000918 _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 bmse000918 1 temperature 298 ? K bmse000918 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000918 _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" ? ? bmse000918 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000918 1 Processing bmse000918 1 "Data analysis" bmse000918 1 "Peak picking" bmse000918 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000918 _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 bmse000918 _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 ? ? bmse000918 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000918 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/sucrose/nmr/bmse000918/1H/* "Time-domain (raw spectral data)" ? bmse000918 1 1 standards/sucrose/nmr/bmse000918/spectra_png/1H/00.png "Spectral image" ? bmse000918 1 1 standards/sucrose/nmr/bmse000918/spectra_png/1H/01.png "Spectral image" ? bmse000918 1 1 standards/sucrose/nmr/bmse000918/spectra_png/1H/02.png "Spectral image" ? bmse000918 1 2 standards/sucrose/nmr/bmse000918/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000918 1 2 standards/sucrose/nmr/bmse000918/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000918 1 2 standards/sucrose/nmr/bmse000918/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000918 1 3 standards/sucrose/nmr/bmse000918/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000918 1 3 standards/sucrose/nmr/bmse000918/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000918 1 3 standards/sucrose/nmr/bmse000918/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000918 1 4 standards/sucrose/nmr/bmse000918/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000918 1 4 standards/sucrose/nmr/bmse000918/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000918 1 4 standards/sucrose/nmr/bmse000918/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000918 1 5 standards/sucrose/nmr/bmse000918/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000918 1 5 standards/sucrose/nmr/bmse000918/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000918 1 5 standards/sucrose/nmr/bmse000918/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000918 1 6 standards/sucrose/nmr/bmse000918/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000918 1 6 standards/sucrose/nmr/bmse000918/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000918 1 6 standards/sucrose/nmr/bmse000918/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000918 1 7 standards/sucrose/nmr/bmse000918/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000918 1 7 standards/sucrose/nmr/bmse000918/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000918 1 7 standards/sucrose/nmr/bmse000918/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000918 1 8 standards/sucrose/nmr/bmse000918/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000918 1 8 standards/sucrose/nmr/bmse000918/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000918 1 8 standards/sucrose/nmr/bmse000918/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000918 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 bmse000918 _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 ? ? ? bmse000918 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000918 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 bmse000918 _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 ? ? bmse000918 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 ? ? bmse000918 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 ? ? bmse000918 1 2 ? ? bmse000918 1 3 ? ? bmse000918 1 4 ? ? bmse000918 1 5 ? ? bmse000918 1 6 ? ? bmse000918 1 7 ? ? bmse000918 1 8 ? ? bmse000918 1 9 ? ? bmse000918 1 10 ? ? bmse000918 1 11 ? ? bmse000918 1 12 ? ? bmse000918 1 13 ? ? bmse000918 1 14 ? ? bmse000918 1 15 ? ? bmse000918 1 16 ? ? bmse000918 1 17 ? ? bmse000918 1 18 ? ? bmse000918 1 19 ? ? bmse000918 1 20 ? ? bmse000918 1 21 ? ? bmse000918 1 22 ? ? bmse000918 1 23 ? ? bmse000918 1 24 ? ? bmse000918 1 25 ? ? bmse000918 1 26 ? ? bmse000918 1 27 ? ? bmse000918 1 28 ? ? bmse000918 1 29 ? ? bmse000918 1 30 ? ? bmse000918 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 4.26 ? Height bmse000918 1 2 4.34 ? Height bmse000918 1 3 3.92 ? Height bmse000918 1 4 4.76 ? Height bmse000918 1 5 2.17 ? Height bmse000918 1 6 4.30 ? Height bmse000918 1 7 2.22 ? Height bmse000918 1 8 1.18 ? Height bmse000918 1 9 1.62 ? Height bmse000918 1 10 1.74 ? Height bmse000918 1 11 1.34 ? Height bmse000918 1 12 1.30 ? Height bmse000918 1 13 2.14 ? Height bmse000918 1 14 1.54 ? Height bmse000918 1 15 2.36 ? Height bmse000918 1 16 2.76 ? Height bmse000918 1 17 9.86 ? Height bmse000918 1 18 13.78 ? Height bmse000918 1 19 10.65 ? Height bmse000918 1 20 1.76 ? Height bmse000918 1 21 3.58 ? Height bmse000918 1 22 2.32 ? Height bmse000918 1 23 15.00 ? Height bmse000918 1 24 2.60 ? Height bmse000918 1 25 2.58 ? Height bmse000918 1 26 2.30 ? Height bmse000918 1 27 2.26 ? Height bmse000918 1 28 2.25 ? Height bmse000918 1 29 3.73 ? Height bmse000918 1 30 1.86 ? Height bmse000918 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 5.4060 ? bmse000918 1 2 1 5.3996 ? bmse000918 1 3 1 4.2167 ? bmse000918 1 4 1 4.2020 ? bmse000918 1 5 1 4.0570 ? bmse000918 1 6 1 4.0426 ? bmse000918 1 7 1 4.0282 ? bmse000918 1 8 1 3.8907 ? bmse000918 1 9 1 3.8869 ? bmse000918 1 10 1 3.8805 ? bmse000918 1 11 1 3.8727 ? bmse000918 1 12 1 3.8663 ? bmse000918 1 13 1 3.8429 ? bmse000918 1 14 1 3.8378 ? bmse000918 1 15 1 3.8260 ? bmse000918 1 16 1 3.8206 ? bmse000918 1 17 1 3.8151 ? bmse000918 1 18 1 3.8097 ? bmse000918 1 19 1 3.8046 ? bmse000918 1 20 1 3.7682 ? bmse000918 1 21 1 3.7520 ? bmse000918 1 22 1 3.7363 ? bmse000918 1 23 1 3.6651 ? bmse000918 1 24 1 3.5597 ? bmse000918 1 25 1 3.5533 ? bmse000918 1 26 1 3.5430 ? bmse000918 1 27 1 3.5366 ? bmse000918 1 28 1 3.4778 ? bmse000918 1 29 1 3.4617 ? bmse000918 1 30 1 3.4460 ? bmse000918 1 stop_ save_