data_bmse000365 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000365 _Entry.Title arbutin _Entry.Version_type update _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-21 _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/BMSE000365 _Entry.BMRB_internal_directory_name arbutin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000365 2 Mark Anderson E. bmse000365 3 John Markley L. bmse000365 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000365 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000365 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000365 '1H chemical shifts' 11 bmse000365 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 . . 2008-01-21 2008-01-21 original BMRB 'Original spectra from MMC' bmse000365 2 . . 2008-01-22 2008-01-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000365 3 . . 2008-02-28 2008-01-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000365 4 . . 2008-03-25 2008-01-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000365 5 . . 2008-04-24 2008-01-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000365 6 . . 2008-07-09 2008-01-21 update BMRB 'fixed misplaced 2D coordinates' bmse000365 7 . . 2008-10-21 2008-01-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000365 8 . . 2008-10-21 2008-01-21 update BMRB 'Added assembly and entity information' bmse000365 9 . . 2008-10-28 2008-01-21 update BMRB 'added image and structure file paths' bmse000365 10 . . 2008-11-03 2008-01-21 update BMRB 'Altered tag names due to dictionary update' bmse000365 11 . . 2009-07-20 2008-01-21 update BMRB 'Updated the InChI string to match PubChem' bmse000365 12 . . 2010-11-11 2008-01-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000365 13 . . 2011-03-04 2008-01-21 update BMRB 'Fixed peak list ID issue' bmse000365 14 . . 2011-04-04 2008-01-21 update BMRB 'Added Provenance tag to chem_comp' bmse000365 15 . . 2011-04-11 2008-01-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000365 16 . . 2011-09-09 2008-01-21 update BMRB 'Brought up to date with latest Dictionary' bmse000365 17 . . 2011-09-21 2008-01-21 update BMRB 'Added base dir to data file path' bmse000365 18 . . 2011-12-14 2008-01-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000365 19 . . 2012-09-13 2008-01-21 update BMRB 'Added PubChem SID 85165161 to database loop' bmse000365 20 . . 2012-10-17 2008-01-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000365 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000365 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000365 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000365 _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. bmse000365 1 2 T. Barrett T. ? bmse000365 1 3 D. Benson D. A. bmse000365 1 4 S. Bryant S. H. bmse000365 1 5 K. Canese K. ? bmse000365 1 6 V. Chetvenin V. ? bmse000365 1 7 D. Church D. M. bmse000365 1 8 M. DiCuccio M. ? bmse000365 1 9 R. Edgar R. ? bmse000365 1 10 S. Federhen S. ? bmse000365 1 11 L. Geer L. Y. bmse000365 1 12 W. Helmberg W. ? bmse000365 1 13 Y. Kapustin Y. ? bmse000365 1 14 D. Kenton D. L. bmse000365 1 15 O. Khovayko O. ? bmse000365 1 16 D. Lipman D. J. bmse000365 1 17 T. Madden T. L. bmse000365 1 18 D. Maglott D. R. bmse000365 1 19 J. Ostell J. ? bmse000365 1 20 K. Pruitt K. D. bmse000365 1 21 G. Schuler G. D. bmse000365 1 22 L. Schriml L. M. bmse000365 1 23 E. Sequeira E. ? bmse000365 1 24 S. Sherry S. T. bmse000365 1 25 K. Sirotkin K. ? bmse000365 1 26 A. Souvorov A. ? bmse000365 1 27 G. Starchenko G. ? bmse000365 1 28 T. Suzek T. O. bmse000365 1 29 R. Tatusov R. ? bmse000365 1 30 T. Tatusova T. A. bmse000365 1 31 L. Bagner L. ? bmse000365 1 32 E. Yaschenko E. ? bmse000365 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000365 _Assembly.ID 1 _Assembly.Name arbutin _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 arbutin 1 $arbutin yes native no no bmse000365 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_arbutin _Entity.Sf_category entity _Entity.Sf_framecode arbutin _Entity.Entry_ID bmse000365 _Entity.ID 1 _Entity.Name arbutin _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 bmse000365 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 bmse000365 _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 $arbutin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000365 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 bmse000365 _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 $arbutin 'chemical synthesis' bmse000365 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 bmse000365 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name arbutin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000365 _Chem_comp.InChI_code InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H16 O7' _Chem_comp.Formula_weight 272.25124 _Chem_comp.Formula_mono_iso_wt_nat 272.0896028683 _Chem_comp.Formula_mono_iso_wt_13C 284.1298609219 _Chem_comp.Formula_mono_iso_wt_15N 272.0896028683 _Chem_comp.Formula_mono_iso_wt_13C_15N 284.1298609219 _Chem_comp.Image_file_name bmse000365.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000365.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 Uvasol synonym bmse000365 1 p-Arbutin synonym bmse000365 1 'Hydroquinone beta-D-glucopyranoside' synonym bmse000365 1 Ursin synonym bmse000365 1 Hydroquinone-O-beta-D-glucopyranoside synonym bmse000365 1 4-Hydroxyphenyl-.beta.-D-glucopyranoside synonym bmse000365 1 Arbutin synonym bmse000365 1 beta-Arbutin synonym bmse000365 1 Arbutoside synonym bmse000365 1 4-Hydroxyphenyl-beta-D-glucopyranoside synonym bmse000365 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/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 ; INCHI na na bmse000365 1 InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHI ALATIS 3.003 bmse000365 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-(4-hydroxyphenoxy)oxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000365 1 (2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000365 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000365 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000365 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000365 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O bmse000365 1 isomeric C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000365 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 O19 O 4.2690 -0.5000 1 bmse000365 1 O16 O 4.2690 -3.5000 2 bmse000365 1 O15 O 2.5369 -2.5000 3 bmse000365 1 O18 O 6.0010 -0.5000 4 bmse000365 1 O17 O 6.0010 -2.5000 5 bmse000365 1 O13 O 2.5369 0.5000 6 bmse000365 1 O14 O 6.0010 3.5000 7 bmse000365 1 C10 C 4.2690 -2.5000 8 bmse000365 1 C9 C 3.4030 -2.0000 9 bmse000365 1 C11 C 5.1350 -2.0000 10 bmse000365 1 C8 C 3.4030 -1.0000 11 bmse000365 1 C12 C 5.1350 -1.0000 12 bmse000365 1 C5 C 2.5369 -0.5000 13 bmse000365 1 C7 C 6.0010 0.5000 14 bmse000365 1 C3 C 6.8671 1.0000 15 bmse000365 1 C4 C 5.1350 1.0000 16 bmse000365 1 C1 C 6.8671 2.0000 17 bmse000365 1 C2 C 5.1350 2.0000 18 bmse000365 1 C6 C 6.0010 2.5000 19 bmse000365 1 H28 H 4.8059 -2.8100 20 bmse000365 1 H27 H 3.4030 -2.6200 21 bmse000365 1 H29 H 5.1350 -2.6200 22 bmse000365 1 H26 H 3.4030 -0.3800 23 bmse000365 1 H30 H 5.6719 -1.3100 24 bmse000365 1 H24 H 1.9264 -0.3923 25 bmse000365 1 H25 H 2.3249 -1.0826 26 bmse000365 1 H34 H 3.7321 -3.8100 27 bmse000365 1 H33 H 2.0000 -2.1900 28 bmse000365 1 H35 H 6.5380 -2.1900 29 bmse000365 1 H31 H 2.0000 0.8100 30 bmse000365 1 H22 H 7.4040 0.6900 31 bmse000365 1 H23 H 4.5981 0.6900 32 bmse000365 1 H20 H 7.4040 2.3100 33 bmse000365 1 H21 H 4.5981 2.3100 34 bmse000365 1 H32 H 6.5380 3.8100 35 bmse000365 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O19 O1 BMRB bmse000365 1 O16 O2 BMRB bmse000365 1 O15 O3 BMRB bmse000365 1 O18 O4 BMRB bmse000365 1 O17 O5 BMRB bmse000365 1 O13 O6 BMRB bmse000365 1 O14 O7 BMRB bmse000365 1 C10 C8 BMRB bmse000365 1 C9 C9 BMRB bmse000365 1 C11 C10 BMRB bmse000365 1 C8 C11 BMRB bmse000365 1 C12 C12 BMRB bmse000365 1 C5 C13 BMRB bmse000365 1 C7 C14 BMRB bmse000365 1 C3 C15 BMRB bmse000365 1 C4 C16 BMRB bmse000365 1 C1 C17 BMRB bmse000365 1 C2 C18 BMRB bmse000365 1 C6 C19 BMRB bmse000365 1 H28 H20 BMRB bmse000365 1 H27 H21 BMRB bmse000365 1 H29 H22 BMRB bmse000365 1 H26 H23 BMRB bmse000365 1 H30 H24 BMRB bmse000365 1 H24 H25 BMRB bmse000365 1 H25 H26 BMRB bmse000365 1 H34 H27 BMRB bmse000365 1 H33 H28 BMRB bmse000365 1 H35 H29 BMRB bmse000365 1 H31 H30 BMRB bmse000365 1 H22 H31 BMRB bmse000365 1 H23 H32 BMRB bmse000365 1 H20 H33 BMRB bmse000365 1 H21 H34 BMRB bmse000365 1 H32 H35 BMRB bmse000365 1 O19 O19 ALATIS bmse000365 1 O16 O16 ALATIS bmse000365 1 O15 O15 ALATIS bmse000365 1 O18 O18 ALATIS bmse000365 1 O17 O17 ALATIS bmse000365 1 O13 O13 ALATIS bmse000365 1 O14 O14 ALATIS bmse000365 1 C10 C10 ALATIS bmse000365 1 C9 C9 ALATIS bmse000365 1 C11 C11 ALATIS bmse000365 1 C8 C8 ALATIS bmse000365 1 C12 C12 ALATIS bmse000365 1 C5 C5 ALATIS bmse000365 1 C7 C7 ALATIS bmse000365 1 C3 C3 ALATIS bmse000365 1 C4 C4 ALATIS bmse000365 1 C1 C1 ALATIS bmse000365 1 C2 C2 ALATIS bmse000365 1 C6 C6 ALATIS bmse000365 1 H28 H28 ALATIS bmse000365 1 H27 H27 ALATIS bmse000365 1 H29 H29 ALATIS bmse000365 1 H26 H26 ALATIS bmse000365 1 H30 H30 ALATIS bmse000365 1 H24 H24 ALATIS bmse000365 1 H25 H25 ALATIS bmse000365 1 H34 H34 ALATIS bmse000365 1 H33 H33 ALATIS bmse000365 1 H35 H35 ALATIS bmse000365 1 H31 H31 ALATIS bmse000365 1 H22 H22 ALATIS bmse000365 1 H23 H23 ALATIS bmse000365 1 H20 H20 ALATIS bmse000365 1 H21 H21 ALATIS bmse000365 1 H32 H32 ALATIS bmse000365 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 O19 C8 bmse000365 1 2 covalent SING O19 C12 bmse000365 1 3 covalent SING C10 O16 bmse000365 1 4 covalent SING O16 H34 bmse000365 1 5 covalent SING C9 O15 bmse000365 1 6 covalent SING O15 H33 bmse000365 1 7 covalent SING C12 O18 bmse000365 1 8 covalent SING O18 C7 bmse000365 1 9 covalent SING C11 O17 bmse000365 1 10 covalent SING O17 H35 bmse000365 1 11 covalent SING O13 C5 bmse000365 1 12 covalent SING O13 H31 bmse000365 1 13 covalent SING O14 C6 bmse000365 1 14 covalent SING O14 H32 bmse000365 1 15 covalent SING C10 C9 bmse000365 1 16 covalent SING C10 C11 bmse000365 1 17 covalent SING C10 H28 bmse000365 1 18 covalent SING C9 C8 bmse000365 1 19 covalent SING C9 H27 bmse000365 1 20 covalent SING C11 C12 bmse000365 1 21 covalent SING C11 H29 bmse000365 1 22 covalent SING C8 C5 bmse000365 1 23 covalent SING C8 H26 bmse000365 1 24 covalent SING C12 H30 bmse000365 1 25 covalent SING C5 H24 bmse000365 1 26 covalent SING C5 H25 bmse000365 1 27 covalent DOUB C7 C3 bmse000365 1 28 covalent SING C7 C4 bmse000365 1 29 covalent SING C3 C1 bmse000365 1 30 covalent SING C3 H22 bmse000365 1 31 covalent DOUB C4 C2 bmse000365 1 32 covalent SING C4 H23 bmse000365 1 33 covalent DOUB C1 C6 bmse000365 1 34 covalent SING C1 H20 bmse000365 1 35 covalent SING C2 C6 bmse000365 1 36 covalent SING C2 H21 bmse000365 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 85165161 sid arbutin 'matching entry' bmse000365 1 no PubChem 440936 cid arbutin 'matching entry' bmse000365 1 no PubChem 1181570 sid arbutin 'matching entry' bmse000365 1 no PubChem 26613290 sid arbutin 'matching entry' bmse000365 1 no PubChem 604356 sid arbutin 'matching entry' bmse000365 1 no PubChem 8437 sid arbutin 'matching entry' bmse000365 1 no PubChem 7992219 sid arbutin 'matching entry' bmse000365 1 no PubChem 24890841 sid arbutin 'matching entry' bmse000365 1 no PubChem 11493288 sid arbutin 'matching entry' bmse000365 1 no PubChem 36884876 sid arbutin 'matching entry' bmse000365 1 no 'CAS Registry' 497-76-7 'registry number' arbutin 'matching entry' bmse000365 1 no Sigma-Aldrich A4256_SIGMA ? arbutin 'matching entry' bmse000365 1 no 'CambridgeSoft Corporation' 677 ? arbutin 'matching entry' bmse000365 1 no 'Emory University Molecular Libraries Screening Center' SPECTRUM300539 ? arbutin 'matching entry' bmse000365 1 no ZINC ZINC00518554 ? arbutin 'matching entry' bmse000365 1 no ChemSpider 389765 ? arbutin 'matching entry' bmse000365 1 no KEGG C06186 'compound ID' arbutin 'matching entry' bmse000365 1 no NIAID 009897 ? arbutin 'matching entry' bmse000365 1 yes MMCD cq_03485 ? arbutin 'matching entry' bmse000365 1 yes MDL MFCD00016915 ? arbutin 'matching entry' bmse000365 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 bmse000365 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000365 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 arbutin 'natural abundance' 1 $arbutin Solute 100 mM sigma arbutin n/a bmse000365 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000365 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000365 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000365 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000365 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 bmse000365 _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 bmse000365 1 temperature 298 K bmse000365 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000365 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000365 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000365 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000365 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000365 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000365 2 Processing bmse000365 2 'Data analysis' bmse000365 2 'Peak picking' bmse000365 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000365 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000365 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000365 3 'Peak picking' bmse000365 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000365 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000365 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000365 4 'Peak picking' bmse000365 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000365 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000365 _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 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000365 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 text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000365 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000365 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000365 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000365 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000365 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000365 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000365 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000365 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 bmse000365 _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 bmse000365 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000365 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 bmse000365 _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 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000365 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000365 1 3 '1D 13C' 1 $sample_1 bmse000365 1 4 '1D DEPT90' 1 $sample_1 bmse000365 1 5 '1D DEPT135' 1 $sample_1 bmse000365 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000365 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000365 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000365 1 stop_ 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 78.784 4 C8 bmse000365 1 2 1 1 1 C9 C 13 72.154 1 C9 bmse000365 1 3 1 1 1 C11 C 13 75.706 1 C10 bmse000365 1 4 1 1 1 C8 C 13 78.292 4 C11 bmse000365 1 5 1 1 1 C12 C 13 104.049 1 C12 bmse000365 1 6 1 1 1 C5 C 13 63.257 1 C13 bmse000365 1 7 1 1 1 C7 C 13 153.992 3 C14 bmse000365 1 8 1 1 1 C3 C 13 118.956 3 C15 bmse000365 1 9 1 1 1 C4 C 13 118.956 3 C16 bmse000365 1 10 1 1 1 C1 C 13 121.151 3 C17 bmse000365 1 11 1 1 1 C2 C 13 121.151 3 C18 bmse000365 1 12 1 1 1 C6 C 13 153.122 3 C19 bmse000365 1 13 1 1 1 H28 H 1 3.537 4 H20 bmse000365 1 14 1 1 1 H27 H 1 3.537 4 H21 bmse000365 1 15 1 1 1 H29 H 1 3.537 4 H22 bmse000365 1 16 1 1 1 H26 H 1 3.537 4 H23 bmse000365 1 17 1 1 1 H30 H 1 4.973 1 H24 bmse000365 1 18 1 1 1 H24 H 1 3.916 2 H25 bmse000365 1 19 1 1 1 H25 H 1 3.751 2 H26 bmse000365 1 20 1 1 1 H22 H 1 6.867 3 H31 bmse000365 1 21 1 1 1 H23 H 1 6.867 3 H32 bmse000365 1 22 1 1 1 H20 H 1 7.048 3 H33 bmse000365 1 23 1 1 1 H21 H 1 7.048 3 H34 bmse000365 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000365 1 1 4 bmse000365 1 2 7 bmse000365 1 2 12 bmse000365 1 3 18 bmse000365 1 3 19 bmse000365 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000365 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000365 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000365 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000365 1 2 bmse000365 1 3 bmse000365 1 4 bmse000365 1 5 bmse000365 1 6 bmse000365 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 integration bmse000365 1 2 2 integration bmse000365 1 3 1 integration bmse000365 1 4 1 integration bmse000365 1 5 1 integration bmse000365 1 6 4 integration bmse000365 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.048 d bmse000365 1 2 1 6.867 d bmse000365 1 3 1 4.973 d bmse000365 1 4 1 3.916 dd bmse000365 1 5 1 3.751 dd bmse000365 1 6 1 3.537 m bmse000365 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.048 1 1 1 H20 bmse000365 1 1 1 7.048 1 1 1 H21 bmse000365 1 2 1 6.867 1 1 1 H22 bmse000365 1 2 1 6.867 1 1 1 H23 bmse000365 1 3 1 4.973 1 1 1 H30 bmse000365 1 4 1 3.916 1 1 1 H24 bmse000365 1 4 1 3.916 1 1 1 H25 bmse000365 1 5 1 3.751 1 1 1 H24 bmse000365 1 5 1 3.751 1 1 1 H25 bmse000365 1 6 1 3.537 1 1 1 H28 bmse000365 1 6 1 3.537 1 1 1 H27 bmse000365 1 6 1 3.537 1 1 1 H29 bmse000365 1 6 1 3.537 1 1 1 H26 bmse000365 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000365 1 2 bmse000365 1 3 bmse000365 1 4 bmse000365 1 5 bmse000365 1 6 bmse000365 1 7 bmse000365 1 8 bmse000365 1 9 bmse000365 1 10 bmse000365 1 11 bmse000365 1 12 bmse000365 1 13 bmse000365 1 14 bmse000365 1 15 bmse000365 1 16 bmse000365 1 17 bmse000365 1 18 bmse000365 1 19 bmse000365 1 20 bmse000365 1 21 bmse000365 1 22 bmse000365 1 23 bmse000365 1 24 bmse000365 1 25 bmse000365 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 84.469 Height bmse000365 1 2 100.147 Height bmse000365 1 3 93.274 Height bmse000365 1 4 76.594 Height bmse000365 1 5 41.832 Height bmse000365 1 6 43.133 Height bmse000365 1 7 31.958 Height bmse000365 1 8 32.152 Height bmse000365 1 9 44.530 Height bmse000365 1 10 42.178 Height bmse000365 1 11 33.254 Height bmse000365 1 12 37.856 Height bmse000365 1 13 27.573 Height bmse000365 1 14 29.817 Height bmse000365 1 15 19.646 Height bmse000365 1 16 55.055 Height bmse000365 1 17 60.261 Height bmse000365 1 18 33.967 Height bmse000365 1 19 34.606 Height bmse000365 1 20 62.306 Height bmse000365 1 21 45.146 Height bmse000365 1 22 26.754 Height bmse000365 1 23 46.128 Height bmse000365 1 24 46.532 Height bmse000365 1 25 19.565 Height bmse000365 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.057 bmse000365 1 2 1 7.039 bmse000365 1 3 1 6.876 bmse000365 1 4 1 6.859 bmse000365 1 5 1 4.981 bmse000365 1 6 1 4.966 bmse000365 1 7 1 3.930 bmse000365 1 8 1 3.925 bmse000365 1 9 1 3.905 bmse000365 1 10 1 3.900 bmse000365 1 11 1 3.768 bmse000365 1 12 1 3.757 bmse000365 1 13 1 3.743 bmse000365 1 14 1 3.732 bmse000365 1 15 1 3.607 bmse000365 1 16 1 3.588 bmse000365 1 17 1 3.570 bmse000365 1 18 1 3.557 bmse000365 1 19 1 3.554 bmse000365 1 20 1 3.544 bmse000365 1 21 1 3.529 bmse000365 1 22 1 3.510 bmse000365 1 23 1 3.503 bmse000365 1 24 1 3.484 bmse000365 1 25 1 3.466 bmse000365 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 2 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000365 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000365 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000365 2 2 bmse000365 2 3 bmse000365 2 4 bmse000365 2 5 bmse000365 2 6 bmse000365 2 7 bmse000365 2 8 bmse000365 2 9 bmse000365 2 10 bmse000365 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 153.992 s bmse000365 2 2 1 153.122 s bmse000365 2 3 1 121.151 s bmse000365 2 4 1 118.956 s bmse000365 2 5 1 104.049 s bmse000365 2 6 1 78.784 s bmse000365 2 7 1 78.292 s bmse000365 2 8 1 75.706 s bmse000365 2 9 1 72.154 s bmse000365 2 10 1 63.257 s bmse000365 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 153.992 1 1 1 C7 bmse000365 2 1 1 153.992 1 1 1 C6 bmse000365 2 2 1 153.122 1 1 1 C7 bmse000365 2 2 1 153.122 1 1 1 C6 bmse000365 2 3 1 121.151 1 1 1 C1 bmse000365 2 3 1 121.151 1 1 1 C2 bmse000365 2 4 1 118.956 1 1 1 C3 bmse000365 2 4 1 118.956 1 1 1 C4 bmse000365 2 5 1 104.049 1 1 1 C12 bmse000365 2 6 1 78.784 1 1 1 C10 bmse000365 2 6 1 78.784 1 1 1 C8 bmse000365 2 7 1 78.292 1 1 1 C10 bmse000365 2 7 1 78.292 1 1 1 C8 bmse000365 2 8 1 75.706 1 1 1 C11 bmse000365 2 9 1 72.154 1 1 1 C9 bmse000365 2 10 1 63.257 1 1 1 C5 bmse000365 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000365 2 2 bmse000365 2 3 bmse000365 2 4 bmse000365 2 5 bmse000365 2 6 bmse000365 2 7 bmse000365 2 8 bmse000365 2 9 bmse000365 2 10 bmse000365 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 26.134 Height bmse000365 2 2 37.347 Height bmse000365 2 3 108.171 Height bmse000365 2 4 99.941 Height bmse000365 2 5 75.938 Height bmse000365 2 6 68.166 Height bmse000365 2 7 72.161 Height bmse000365 2 8 76.434 Height bmse000365 2 9 63.215 Height bmse000365 2 10 50.356 Height bmse000365 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 154.007 bmse000365 2 2 1 153.137 bmse000365 2 3 1 121.166 bmse000365 2 4 1 118.964 bmse000365 2 5 1 104.060 bmse000365 2 6 1 78.801 bmse000365 2 7 1 78.314 bmse000365 2 8 1 75.721 bmse000365 2 9 1 72.172 bmse000365 2 10 1 63.269 bmse000365 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000365 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000365 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000365 3 2 bmse000365 3 3 bmse000365 3 4 bmse000365 3 5 bmse000365 3 6 bmse000365 3 7 bmse000365 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.145 s bmse000365 3 2 1 118.945 s bmse000365 3 3 1 104.039 s bmse000365 3 4 1 78.774 s bmse000365 3 5 1 78.282 s bmse000365 3 6 1 75.696 s bmse000365 3 7 1 72.147 s bmse000365 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.145 1 1 1 C1 bmse000365 3 1 1 121.145 1 1 1 C2 bmse000365 3 2 1 118.945 1 1 1 C3 bmse000365 3 2 1 118.945 1 1 1 C4 bmse000365 3 3 1 104.039 1 1 1 C12 bmse000365 3 4 1 78.774 1 1 1 C10 bmse000365 3 4 1 78.774 1 1 1 C8 bmse000365 3 5 1 78.282 1 1 1 C10 bmse000365 3 5 1 78.282 1 1 1 C8 bmse000365 3 6 1 75.696 1 1 1 C11 bmse000365 3 7 1 72.147 1 1 1 C9 bmse000365 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000365 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000365 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000365 4 2 bmse000365 4 3 bmse000365 4 4 bmse000365 4 5 bmse000365 4 6 bmse000365 4 7 bmse000365 4 8 bmse000365 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.145 positive s bmse000365 4 2 1 118.945 positive s bmse000365 4 3 1 104.039 positive s bmse000365 4 4 1 78.774 positive s bmse000365 4 5 1 78.282 positive s bmse000365 4 6 1 75.696 positive s bmse000365 4 7 1 72.147 positive s bmse000365 4 8 1 63.243 negative s bmse000365 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.145 1 1 1 C1 bmse000365 4 1 1 121.145 1 1 1 C2 bmse000365 4 2 1 118.945 1 1 1 C3 bmse000365 4 2 1 118.945 1 1 1 C4 bmse000365 4 3 1 104.039 1 1 1 C12 bmse000365 4 4 1 78.774 1 1 1 C10 bmse000365 4 4 1 78.774 1 1 1 C8 bmse000365 4 5 1 78.282 1 1 1 C10 bmse000365 4 5 1 78.282 1 1 1 C8 bmse000365 4 6 1 75.696 1 1 1 C11 bmse000365 4 7 1 72.147 1 1 1 C9 bmse000365 4 8 1 63.243 1 1 1 C5 bmse000365 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000365 5 2 C 13 'Full C' 22434.0998317442 bmse000365 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000365 5 3 $software_3 bmse000365 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000365 5 2 bmse000365 5 3 bmse000365 5 4 bmse000365 5 5 bmse000365 5 6 bmse000365 5 7 bmse000365 5 8 bmse000365 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.066 bmse000365 5 1 2 120.979 bmse000365 5 2 1 6.885 bmse000365 5 2 2 118.687 bmse000365 5 3 1 4.991 bmse000365 5 3 2 103.598 bmse000365 5 4 1 3.582 bmse000365 5 4 2 78.498 bmse000365 5 5 1 3.546 bmse000365 5 5 2 75.454 bmse000365 5 6 1 3.503 bmse000365 5 6 2 71.614 bmse000365 5 7 1 3.933 bmse000365 5 7 2 63.152 bmse000365 5 8 1 3.766 bmse000365 5 8 2 63.099 bmse000365 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.066 1 1 1 H20 ? bmse000365 5 1 1 7.066 1 1 1 H21 ? bmse000365 5 1 2 120.979 1 1 1 C1 'Long range coupling with peak(s) to c15, 16' bmse000365 5 1 2 120.979 1 1 1 C2 'Long range coupling with peak(s) to c15, 16' bmse000365 5 2 1 6.885 1 1 1 H22 ? bmse000365 5 2 1 6.885 1 1 1 H23 ? bmse000365 5 2 2 118.687 1 1 1 C3 ? bmse000365 5 2 2 118.687 1 1 1 C4 ? bmse000365 5 3 1 4.991 1 1 1 H30 ? bmse000365 5 3 2 103.598 1 1 1 C12 'Long range coupling with peak(s) to c 10' bmse000365 5 4 1 3.582 1 1 1 H28 ? bmse000365 5 4 1 3.582 1 1 1 H27 ? bmse000365 5 4 1 3.582 1 1 1 H29 ? bmse000365 5 4 1 3.582 1 1 1 H26 ? bmse000365 5 4 2 78.498 1 1 1 C10 ? bmse000365 5 4 2 78.498 1 1 1 C8 ? bmse000365 5 5 1 3.546 1 1 1 H28 ? bmse000365 5 5 1 3.546 1 1 1 H27 ? bmse000365 5 5 1 3.546 1 1 1 H29 ? bmse000365 5 5 1 3.546 1 1 1 H26 ? bmse000365 5 5 2 75.454 1 1 1 C11 ? bmse000365 5 6 1 3.503 1 1 1 H28 ? bmse000365 5 6 1 3.503 1 1 1 H27 ? bmse000365 5 6 1 3.503 1 1 1 H29 ? bmse000365 5 6 1 3.503 1 1 1 H26 ? bmse000365 5 6 2 71.614 1 1 1 C9 ? bmse000365 5 7 1 3.933 1 1 1 H24 ? bmse000365 5 7 1 3.933 1 1 1 H25 ? bmse000365 5 7 2 63.152 1 1 1 C5 ? bmse000365 5 8 1 3.766 1 1 1 H24 ? bmse000365 5 8 1 3.766 1 1 1 H25 ? bmse000365 5 8 2 63.099 1 1 1 C5 ? bmse000365 5 stop_ save_