data_bmse000139 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000139 _Entry.Title amygdalin _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000139 _Entry.BMRB_internal_directory_name amygdalin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000139 2 Ian Lewis ? bmse000139 3 Gareth Westler ? bmse000139 4 Mark Anderson E. bmse000139 5 John Markley L. bmse000139 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 bmse000139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 bmse000139 '1H chemical shifts' 4 bmse000139 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000139 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000139 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000139 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000139 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000139 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000139 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000139 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000139 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000139 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000139 11 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000139 12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000139 13 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000139 14 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000139 15 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000139 16 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000139 17 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000139 18 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164968 to database loop' bmse000139 19 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000139 20 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000139 21 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000139 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000139 _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. bmse000139 1 2 T. Barrett T. ? bmse000139 1 3 D. Benson D. A. bmse000139 1 4 S. Bryant S. H. bmse000139 1 5 K. Canese K. ? bmse000139 1 6 V. Chetvenin V. ? bmse000139 1 7 D. Church D. M. bmse000139 1 8 M. DiCuccio M. ? bmse000139 1 9 R. Edgar R. ? bmse000139 1 10 S. Federhen S. ? bmse000139 1 11 L. Geer L. Y. bmse000139 1 12 W. Helmberg W. ? bmse000139 1 13 Y. Kapustin Y. ? bmse000139 1 14 D. Kenton D. L. bmse000139 1 15 O. Khovayko O. ? bmse000139 1 16 D. Lipman D. J. bmse000139 1 17 T. Madden T. L. bmse000139 1 18 D. Maglott D. R. bmse000139 1 19 J. Ostell J. ? bmse000139 1 20 K. Pruitt K. D. bmse000139 1 21 G. Schuler G. D. bmse000139 1 22 L. Schriml L. M. bmse000139 1 23 E. Sequeira E. ? bmse000139 1 24 S. Sherry S. T. bmse000139 1 25 K. Sirotkin K. ? bmse000139 1 26 A. Souvorov A. ? bmse000139 1 27 G. Starchenko G. ? bmse000139 1 28 T. Suzek T. O. bmse000139 1 29 R. Tatusov R. ? bmse000139 1 30 T. Tatusova T. A. bmse000139 1 31 L. Bagner L. ? bmse000139 1 32 E. Yaschenko E. ? bmse000139 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000139 _Assembly.ID 1 _Assembly.Name Amygdalin _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 amygdalin 1 $amygdalin yes native no no bmse000139 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amygdalin _Entity.Sf_category entity _Entity.Sf_framecode amygdalin _Entity.Entry_ID bmse000139 _Entity.ID 1 _Entity.Name Amygdalin _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 bmse000139 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 bmse000139 _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 $amygdalin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000139 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 bmse000139 _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 $amygdalin 'chemical synthesis' bmse000139 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 bmse000139 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Amygdalin _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H27 N O11' _Chem_comp.Formula_weight 457.4284800000 _Chem_comp.Formula_mono_iso_wt_nat 457.158410715 _Chem_comp.Formula_mono_iso_wt_13C 477.225507471 _Chem_comp.Formula_mono_iso_wt_15N 458.155445608 _Chem_comp.Formula_mono_iso_wt_13C_15N 478.2225423642 _Chem_comp.Image_file_name bmse000139.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000139.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 Amygdalin synonym bmse000139 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/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 ; INCHI na na bmse000139 1 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 INCHI ALATIS 3.003 bmse000139 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)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile ; IUPAC bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_TRADITIONAL bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_CAS bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_OPENEYE bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile ; IUPAC_SYSTEMATIC bmse000139 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O ; bmse000139 1 canonical C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O bmse000139 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 C1 C 12.9292 2.0000 1 bmse000139 1 C2 C 12.0632 2.5000 2 bmse000139 1 C3 C 12.9292 1.0000 3 bmse000139 1 C4 C 11.1972 2.0000 4 bmse000139 1 C5 C 12.0632 0.5000 5 bmse000139 1 C7 C 3.4030 0.5000 6 bmse000139 1 C8 C 6.8671 -0.5000 7 bmse000139 1 C6 C 9.4651 1.0000 8 bmse000139 1 C9 C 11.1972 1.0000 9 bmse000139 1 C11 C 4.2690 1.0000 10 bmse000139 1 C12 C 7.7331 -1.0000 11 bmse000139 1 C13 C 4.2690 2.0000 12 bmse000139 1 C14 C 7.7331 -2.0000 13 bmse000139 1 C15 C 5.1350 2.5000 14 bmse000139 1 C16 C 8.5991 -2.5000 15 bmse000139 1 C17 C 6.0010 2.0000 16 bmse000139 1 C18 C 9.4651 -2.0000 17 bmse000139 1 C19 C 6.0010 1.0000 18 bmse000139 1 C20 C 9.4651 -1.0000 19 bmse000139 1 C10 C 10.3312 0.5000 20 bmse000139 1 N21 N 8.5991 1.5000 21 bmse000139 1 O22 O 2.5369 1.0000 22 bmse000139 1 O23 O 3.4030 2.5000 23 bmse000139 1 O24 O 6.8671 -2.5000 24 bmse000139 1 O25 O 5.1350 3.5000 25 bmse000139 1 O26 O 8.5991 -3.5000 26 bmse000139 1 O27 O 6.8671 2.5000 27 bmse000139 1 O28 O 10.3312 -2.5000 28 bmse000139 1 O31 O 5.1350 0.5000 29 bmse000139 1 O32 O 8.5991 -0.5000 30 bmse000139 1 O29 O 6.8671 0.5000 31 bmse000139 1 O30 O 10.3312 -0.5000 32 bmse000139 1 H33 H 13.4662 2.3100 33 bmse000139 1 H34 H 12.0632 3.1200 34 bmse000139 1 H35 H 13.4662 0.6900 35 bmse000139 1 H36 H 10.6603 2.3100 36 bmse000139 1 H37 H 12.0632 -0.1200 37 bmse000139 1 H38 H 3.0044 0.0251 38 bmse000139 1 H39 H 3.8015 0.0251 39 bmse000139 1 H40 H 6.2565 -0.3923 40 bmse000139 1 H41 H 6.6550 -1.0826 41 bmse000139 1 H43 H 4.2690 0.3800 42 bmse000139 1 H44 H 7.7331 -0.3800 43 bmse000139 1 H45 H 4.2690 2.6200 44 bmse000139 1 H46 H 7.7331 -2.6200 45 bmse000139 1 H47 H 5.6719 2.8100 46 bmse000139 1 H48 H 8.0622 -2.8100 47 bmse000139 1 H49 H 6.5380 1.6900 48 bmse000139 1 H50 H 10.0021 -1.6900 49 bmse000139 1 H51 H 6.5380 1.3100 50 bmse000139 1 H52 H 10.0021 -1.3100 51 bmse000139 1 H42 H 10.8681 0.1900 52 bmse000139 1 H53 H 2.0000 0.6900 53 bmse000139 1 H54 H 3.4030 3.1200 54 bmse000139 1 H55 H 6.3301 -2.1900 55 bmse000139 1 H56 H 4.5981 3.8100 56 bmse000139 1 H57 H 8.0622 -3.8100 57 bmse000139 1 H58 H 6.8671 3.1200 58 bmse000139 1 H59 H 10.8681 -2.1900 59 bmse000139 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 bmse000139 1 C2 C2 BMRB bmse000139 1 C3 C3 BMRB bmse000139 1 C4 C4 BMRB bmse000139 1 C5 C5 BMRB bmse000139 1 C7 C6 BMRB bmse000139 1 C8 C7 BMRB bmse000139 1 C6 C8 BMRB bmse000139 1 C9 C9 BMRB bmse000139 1 C11 C10 BMRB bmse000139 1 C12 C11 BMRB bmse000139 1 C13 C12 BMRB bmse000139 1 C14 C13 BMRB bmse000139 1 C15 C14 BMRB bmse000139 1 C16 C15 BMRB bmse000139 1 C17 C16 BMRB bmse000139 1 C18 C17 BMRB bmse000139 1 C19 C18 BMRB bmse000139 1 C20 C19 BMRB bmse000139 1 C10 C20 BMRB bmse000139 1 N21 N21 BMRB bmse000139 1 O22 O22 BMRB bmse000139 1 O23 O23 BMRB bmse000139 1 O24 O24 BMRB bmse000139 1 O25 O25 BMRB bmse000139 1 O26 O26 BMRB bmse000139 1 O27 O27 BMRB bmse000139 1 O28 O28 BMRB bmse000139 1 O31 O29 BMRB bmse000139 1 O32 O30 BMRB bmse000139 1 O29 O31 BMRB bmse000139 1 O30 O32 BMRB bmse000139 1 H33 H33 BMRB bmse000139 1 H34 H34 BMRB bmse000139 1 H35 H35 BMRB bmse000139 1 H36 H36 BMRB bmse000139 1 H37 H37 BMRB bmse000139 1 H38 H38 BMRB bmse000139 1 H39 H39 BMRB bmse000139 1 H40 H40 BMRB bmse000139 1 H41 H41 BMRB bmse000139 1 H43 H42 BMRB bmse000139 1 H44 H43 BMRB bmse000139 1 H45 H44 BMRB bmse000139 1 H46 H45 BMRB bmse000139 1 H47 H46 BMRB bmse000139 1 H48 H47 BMRB bmse000139 1 H49 H48 BMRB bmse000139 1 H50 H49 BMRB bmse000139 1 H51 H50 BMRB bmse000139 1 H52 H51 BMRB bmse000139 1 H42 H52 BMRB bmse000139 1 H53 H53 BMRB bmse000139 1 H54 H54 BMRB bmse000139 1 H55 H55 BMRB bmse000139 1 H56 H56 BMRB bmse000139 1 H57 H57 BMRB bmse000139 1 H58 H58 BMRB bmse000139 1 H59 H59 BMRB bmse000139 1 C1 C1 ALATIS bmse000139 1 C2 C2 ALATIS bmse000139 1 C3 C3 ALATIS bmse000139 1 C4 C4 ALATIS bmse000139 1 C5 C5 ALATIS bmse000139 1 C7 C7 ALATIS bmse000139 1 C8 C8 ALATIS bmse000139 1 C6 C6 ALATIS bmse000139 1 C9 C9 ALATIS bmse000139 1 C11 C11 ALATIS bmse000139 1 C12 C12 ALATIS bmse000139 1 C13 C13 ALATIS bmse000139 1 C14 C14 ALATIS bmse000139 1 C15 C15 ALATIS bmse000139 1 C16 C16 ALATIS bmse000139 1 C17 C17 ALATIS bmse000139 1 C18 C18 ALATIS bmse000139 1 C19 C19 ALATIS bmse000139 1 C20 C20 ALATIS bmse000139 1 C10 C10 ALATIS bmse000139 1 N21 N21 ALATIS bmse000139 1 O22 O22 ALATIS bmse000139 1 O23 O23 ALATIS bmse000139 1 O24 O24 ALATIS bmse000139 1 O25 O25 ALATIS bmse000139 1 O26 O26 ALATIS bmse000139 1 O27 O27 ALATIS bmse000139 1 O28 O28 ALATIS bmse000139 1 O31 O31 ALATIS bmse000139 1 O32 O32 ALATIS bmse000139 1 O29 O29 ALATIS bmse000139 1 O30 O30 ALATIS bmse000139 1 H33 H33 ALATIS bmse000139 1 H34 H34 ALATIS bmse000139 1 H35 H35 ALATIS bmse000139 1 H36 H36 ALATIS bmse000139 1 H37 H37 ALATIS bmse000139 1 H38 H38 ALATIS bmse000139 1 H39 H39 ALATIS bmse000139 1 H40 H40 ALATIS bmse000139 1 H41 H41 ALATIS bmse000139 1 H43 H43 ALATIS bmse000139 1 H44 H44 ALATIS bmse000139 1 H45 H45 ALATIS bmse000139 1 H46 H46 ALATIS bmse000139 1 H47 H47 ALATIS bmse000139 1 H48 H48 ALATIS bmse000139 1 H49 H49 ALATIS bmse000139 1 H50 H50 ALATIS bmse000139 1 H51 H51 ALATIS bmse000139 1 H52 H52 ALATIS bmse000139 1 H42 H42 ALATIS bmse000139 1 H53 H53 ALATIS bmse000139 1 H54 H54 ALATIS bmse000139 1 H55 H55 ALATIS bmse000139 1 H56 H56 ALATIS bmse000139 1 H57 H57 ALATIS bmse000139 1 H58 H58 ALATIS bmse000139 1 H59 H59 ALATIS bmse000139 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 DOUB C1 C2 bmse000139 1 2 covalent SING C1 C3 bmse000139 1 3 covalent SING C1 H33 bmse000139 1 4 covalent SING C2 C4 bmse000139 1 5 covalent SING C2 H34 bmse000139 1 6 covalent DOUB C3 C5 bmse000139 1 7 covalent SING C3 H35 bmse000139 1 8 covalent DOUB C4 C9 bmse000139 1 9 covalent SING C4 H36 bmse000139 1 10 covalent SING C5 C9 bmse000139 1 11 covalent SING C5 H37 bmse000139 1 12 covalent SING C11 C7 bmse000139 1 13 covalent SING C7 O22 bmse000139 1 14 covalent SING C7 H38 bmse000139 1 15 covalent SING C7 H39 bmse000139 1 16 covalent SING C12 C8 bmse000139 1 17 covalent SING C8 O29 bmse000139 1 18 covalent SING C8 H40 bmse000139 1 19 covalent SING C8 H41 bmse000139 1 20 covalent SING C6 C10 bmse000139 1 21 covalent TRIP C6 N21 bmse000139 1 22 covalent SING C10 C9 bmse000139 1 23 covalent SING C11 C13 bmse000139 1 24 covalent SING C11 O31 bmse000139 1 25 covalent SING C11 H43 bmse000139 1 26 covalent SING C12 C14 bmse000139 1 27 covalent SING C12 O32 bmse000139 1 28 covalent SING C12 H44 bmse000139 1 29 covalent SING C13 C15 bmse000139 1 30 covalent SING C13 O23 bmse000139 1 31 covalent SING C13 H45 bmse000139 1 32 covalent SING C14 C16 bmse000139 1 33 covalent SING C14 O24 bmse000139 1 34 covalent SING C14 H46 bmse000139 1 35 covalent SING C15 C17 bmse000139 1 36 covalent SING C15 O25 bmse000139 1 37 covalent SING C15 H47 bmse000139 1 38 covalent SING C16 C18 bmse000139 1 39 covalent SING C16 O26 bmse000139 1 40 covalent SING C16 H48 bmse000139 1 41 covalent SING C17 C19 bmse000139 1 42 covalent SING C17 O27 bmse000139 1 43 covalent SING C17 H49 bmse000139 1 44 covalent SING C18 C20 bmse000139 1 45 covalent SING C18 O28 bmse000139 1 46 covalent SING C18 H50 bmse000139 1 47 covalent SING C19 O31 bmse000139 1 48 covalent SING C19 O29 bmse000139 1 49 covalent SING C19 H51 bmse000139 1 50 covalent SING C20 O32 bmse000139 1 51 covalent SING C20 O30 bmse000139 1 52 covalent SING C20 H52 bmse000139 1 53 covalent SING C10 O30 bmse000139 1 54 covalent SING C10 H42 bmse000139 1 55 covalent SING O22 H53 bmse000139 1 56 covalent SING O23 H54 bmse000139 1 57 covalent SING O24 H55 bmse000139 1 58 covalent SING O25 H56 bmse000139 1 59 covalent SING O26 H57 bmse000139 1 60 covalent SING O27 H58 bmse000139 1 61 covalent SING O28 H59 bmse000139 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 85164968 sid Amygdalin 'matching entry' bmse000139 1 no PubChem 10523 sid Amygdalin 'matching entry' bmse000139 1 no PubChem 656516 cid Amygdalin 'matching entry' bmse000139 1 no KEGG C08325 'compound ID' Amygdalin 'matching entry' bmse000139 1 no 'CAS Registry' 29883-15-6 'registry number' Amygdalin 'matching entry' bmse000139 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 bmse000139 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000139 _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_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Amygdalin 'natural abundance' 1 $amygdalin Solute 100 mM Amygdalin bmse000139 1 2 D2O ? 1 ? Solvent 100 % ? bmse000139 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? bmse000139 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? bmse000139 1 5 DSS ? 1 ? Reference 500 uM ? bmse000139 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 bmse000139 _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 bmse000139 1 temperature 298 K bmse000139 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000139 _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' bmse000139 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000139 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000139 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000139 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000139 2 Processing bmse000139 2 'Data analysis' bmse000139 2 'Peak picking' bmse000139 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000139 _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' bmse000139 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000139 3 'Peak picking' bmse000139 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000139 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000139 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000139 4 'Peak picking' bmse000139 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000139 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000139 _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_400 bmse000139 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000139 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000139 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000139 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000139 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000139 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' bmse000139 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000139 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000139 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000139 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000139 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000139 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000139 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000139 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000139 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000139 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000139 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000139 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000139 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000139 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000139 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000139 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000139 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000139 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 bmse000139 _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 bmse000139 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000139 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 bmse000139 _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 bmse000139 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000139 1 3 '1D 13C' 1 $sample_1 bmse000139 1 4 '1D DEPT90' 1 $sample_1 bmse000139 1 5 '1D DEPT135' 1 $sample_1 bmse000139 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000139 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 bmse000139 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 70.983 4 C6 ? bmse000139 1 2 1 1 1 C8 C 13 63.423 4 C7 ? bmse000139 1 3 1 1 1 C6 C 13 121.255 1 C8 'Theoretical calculations used for assignment' bmse000139 1 4 1 1 1 C9 C 13 135.159 1 C9 'Theoretical calculations used for assignment' bmse000139 1 5 1 1 1 H38 H 1 4.065 4 H38 ? bmse000139 1 6 1 1 1 H39 H 1 3.834 4 H39 ? bmse000139 1 7 1 1 1 H40 H 1 4.065 4 H40 ? bmse000139 1 8 1 1 1 H41 H 1 3.834 4 H41 ? bmse000139 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 5 bmse000139 1 1 6 bmse000139 1 1 7 bmse000139 1 1 8 bmse000139 1 2 1 bmse000139 1 2 2 bmse000139 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 bmse000139 _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' 4807.69230769231 bmse000139 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 1 $software_2 bmse000139 1 2 $software_4 bmse000139 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000139 1 2 bmse000139 1 3 bmse000139 1 4 bmse000139 1 5 bmse000139 1 6 bmse000139 1 7 bmse000139 1 8 bmse000139 1 9 bmse000139 1 10 bmse000139 1 11 bmse000139 1 12 bmse000139 1 13 bmse000139 1 14 bmse000139 1 15 bmse000139 1 16 bmse000139 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 7.618 s bmse000139 1 2 1 7.549 s bmse000139 1 3 1 7.548 s bmse000139 1 4 1 5.906 s bmse000139 1 5 1 4.615 d bmse000139 1 6 1 4.583 d bmse000139 1 7 1 4.065 dm bmse000139 1 8 1 3.834 dm bmse000139 1 9 1 3.272 t bmse000139 1 10 1 3.197 t bmse000139 1 11 1 3.514 t bmse000139 1 12 1 3.477 t bmse000139 1 13 1 3.451 t bmse000139 1 14 1 3.413 t bmse000139 1 15 1 3.365 t bmse000139 1 16 1 3.344 t bmse000139 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 7 1 4.065 1 1 1 H38 bmse000139 1 7 1 4.065 1 1 1 H39 bmse000139 1 7 1 4.065 1 1 1 H40 bmse000139 1 7 1 4.065 1 1 1 H41 bmse000139 1 8 1 3.834 1 1 1 H38 bmse000139 1 8 1 3.834 1 1 1 H39 bmse000139 1 8 1 3.834 1 1 1 H40 bmse000139 1 8 1 3.834 1 1 1 H41 bmse000139 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000139 1 2 bmse000139 1 3 bmse000139 1 4 bmse000139 1 5 bmse000139 1 6 bmse000139 1 7 bmse000139 1 8 bmse000139 1 9 bmse000139 1 10 bmse000139 1 11 bmse000139 1 12 bmse000139 1 13 bmse000139 1 14 bmse000139 1 15 bmse000139 1 16 bmse000139 1 17 bmse000139 1 18 bmse000139 1 19 bmse000139 1 20 bmse000139 1 21 bmse000139 1 22 bmse000139 1 23 bmse000139 1 24 bmse000139 1 25 bmse000139 1 26 bmse000139 1 27 bmse000139 1 28 bmse000139 1 29 bmse000139 1 30 bmse000139 1 31 bmse000139 1 32 bmse000139 1 33 bmse000139 1 34 bmse000139 1 35 bmse000139 1 36 bmse000139 1 37 bmse000139 1 38 bmse000139 1 39 bmse000139 1 40 bmse000139 1 41 bmse000139 1 42 bmse000139 1 43 bmse000139 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 1.445 Height bmse000139 1 2 1.936 Height bmse000139 1 3 1.991 Height bmse000139 1 4 4.108 Height bmse000139 1 5 3.658 Height bmse000139 1 6 2.256 Height bmse000139 1 7 3.301 Height bmse000139 1 8 1.644 Height bmse000139 1 9 1.779 Height bmse000139 1 10 1.699 Height bmse000139 1 11 1.675 Height bmse000139 1 12 0.858 Height bmse000139 1 13 1.046 Height bmse000139 1 14 0.997 Height bmse000139 1 15 0.897 Height bmse000139 1 16 1.370 Height bmse000139 1 17 1.320 Height bmse000139 1 18 0.698 Height bmse000139 1 19 0.798 Height bmse000139 1 20 0.919 Height bmse000139 1 21 0.636 Height bmse000139 1 22 0.699 Height bmse000139 1 23 0.080 Height bmse000139 1 24 0.204 Height bmse000139 1 25 0.610 Height bmse000139 1 26 0.707 Height bmse000139 1 27 0.655 Height bmse000139 1 28 0.646 Height bmse000139 1 29 1.856 Height bmse000139 1 30 1.938 Height bmse000139 1 31 0.546 Height bmse000139 1 32 0.566 Height bmse000139 1 33 1.338 Height bmse000139 1 34 1.714 Height bmse000139 1 35 0.933 Height bmse000139 1 36 1.763 Height bmse000139 1 37 1.531 Height bmse000139 1 38 1.127 Height bmse000139 1 39 1.332 Height bmse000139 1 40 1.332 Height bmse000139 1 41 2.297 Height bmse000139 1 42 1.793 Height bmse000139 1 43 0.760 Height bmse000139 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 7.621 bmse000139 1 2 1 7.611 bmse000139 1 3 1 7.603 bmse000139 1 4 1 7.547 bmse000139 1 5 1 7.542 bmse000139 1 6 1 7.533 bmse000139 1 7 1 5.902 bmse000139 1 8 1 4.621 bmse000139 1 9 1 4.602 bmse000139 1 10 1 4.590 bmse000139 1 11 1 4.570 bmse000139 1 12 1 4.225 bmse000139 1 13 1 4.198 bmse000139 1 14 1 3.937 bmse000139 1 15 1 3.931 bmse000139 1 16 1 3.912 bmse000139 1 17 1 3.907 bmse000139 1 18 1 3.887 bmse000139 1 19 1 3.754 bmse000139 1 20 1 3.740 bmse000139 1 21 1 3.723 bmse000139 1 22 1 3.710 bmse000139 1 23 1 3.669 bmse000139 1 24 1 3.651 bmse000139 1 25 1 3.633 bmse000139 1 26 1 3.608 bmse000139 1 27 1 3.598 bmse000139 1 28 1 3.560 bmse000139 1 29 1 3.536 bmse000139 1 30 1 3.512 bmse000139 1 31 1 3.500 bmse000139 1 32 1 3.495 bmse000139 1 33 1 3.486 bmse000139 1 34 1 3.470 bmse000139 1 35 1 3.461 bmse000139 1 36 1 3.447 bmse000139 1 37 1 3.431 bmse000139 1 38 1 3.425 bmse000139 1 39 1 3.408 bmse000139 1 40 1 3.381 bmse000139 1 41 1 3.362 bmse000139 1 42 1 3.340 bmse000139 1 43 1 3.318 bmse000139 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 bmse000139 _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' 25062.656641604 bmse000139 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 1 $software_2 bmse000139 2 2 $software_4 bmse000139 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000139 2 2 bmse000139 2 3 bmse000139 2 4 bmse000139 2 5 bmse000139 2 6 bmse000139 2 7 bmse000139 2 8 bmse000139 2 9 bmse000139 2 10 bmse000139 2 11 bmse000139 2 12 bmse000139 2 13 bmse000139 2 14 bmse000139 2 15 bmse000139 2 16 bmse000139 2 17 bmse000139 2 18 bmse000139 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 1 135.159 s bmse000139 2 2 1 133.22 ? bmse000139 2 3 1 132.08 ? bmse000139 2 4 1 130.507 ? bmse000139 2 5 1 121.255 ? bmse000139 2 6 1 105.553 ? bmse000139 2 7 1 104.147 ? bmse000139 2 8 1 78.604 ? bmse000139 2 9 1 78.296 ? bmse000139 2 10 1 78.182 ? bmse000139 2 11 1 78.083 ? bmse000139 2 12 1 75.902 ? bmse000139 2 13 1 75.457 ? bmse000139 2 14 1 72.371 ? bmse000139 2 15 1 71.861 ? bmse000139 2 16 1 71.766 ? bmse000139 2 17 1 70.983 ? bmse000139 2 18 1 63.423 ? bmse000139 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 1 135.159 1 1 1 C9 bmse000139 2 5 1 121.255 1 1 1 C6 bmse000139 2 17 1 70.983 1 1 1 C7 bmse000139 2 17 1 70.983 1 1 1 C8 bmse000139 2 18 1 63.423 1 1 1 C7 bmse000139 2 18 1 63.423 1 1 1 C8 bmse000139 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000139 2 2 bmse000139 2 3 bmse000139 2 4 bmse000139 2 5 bmse000139 2 6 bmse000139 2 7 bmse000139 2 8 bmse000139 2 9 bmse000139 2 10 bmse000139 2 11 bmse000139 2 12 bmse000139 2 13 bmse000139 2 14 bmse000139 2 15 bmse000139 2 16 bmse000139 2 17 bmse000139 2 18 bmse000139 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 21.896 Height bmse000139 2 2 41.690 Height bmse000139 2 3 96.458 Height bmse000139 2 4 103.048 Height bmse000139 2 5 26.943 Height bmse000139 2 6 50.493 Height bmse000139 2 7 47.073 Height bmse000139 2 8 51.218 Height bmse000139 2 9 51.308 Height bmse000139 2 10 42.095 Height bmse000139 2 11 46.715 Height bmse000139 2 12 49.406 Height bmse000139 2 13 46.209 Height bmse000139 2 14 53.530 Height bmse000139 2 15 47.821 Height bmse000139 2 16 56.168 Height bmse000139 2 17 30.816 Height bmse000139 2 18 37.736 Height bmse000139 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 1 135.175 bmse000139 2 2 1 133.244 bmse000139 2 3 1 132.103 bmse000139 2 4 1 130.530 bmse000139 2 5 1 121.274 bmse000139 2 6 1 105.575 bmse000139 2 7 1 104.169 bmse000139 2 8 1 78.629 bmse000139 2 9 1 78.313 bmse000139 2 10 1 78.204 bmse000139 2 11 1 78.099 bmse000139 2 12 1 75.917 bmse000139 2 13 1 75.481 bmse000139 2 14 1 72.394 bmse000139 2 15 1 71.883 bmse000139 2 16 1 71.782 bmse000139 2 17 1 71.006 bmse000139 2 18 1 63.444 bmse000139 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 bmse000139 _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' 18115.9420289855 bmse000139 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 bmse000139 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000139 3 2 bmse000139 3 3 bmse000139 3 4 bmse000139 3 5 bmse000139 3 6 bmse000139 3 7 bmse000139 3 8 bmse000139 3 9 bmse000139 3 10 bmse000139 3 11 bmse000139 3 12 bmse000139 3 13 bmse000139 3 14 bmse000139 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 1 133.222 s bmse000139 3 2 1 132.082 ? bmse000139 3 3 1 130.508 ? bmse000139 3 4 1 105.556 ? bmse000139 3 5 1 104.149 ? bmse000139 3 6 1 78.606 ? bmse000139 3 7 1 78.295 ? bmse000139 3 8 1 78.183 ? bmse000139 3 9 1 78.084 ? bmse000139 3 10 1 75.902 ? bmse000139 3 11 1 75.46 ? bmse000139 3 12 1 72.372 ? bmse000139 3 13 1 71.864 ? bmse000139 3 14 1 71.765 ? bmse000139 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 bmse000139 _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' 18115.9420289855 bmse000139 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 bmse000139 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000139 4 2 bmse000139 4 3 bmse000139 4 4 bmse000139 4 5 bmse000139 4 6 bmse000139 4 7 bmse000139 4 8 bmse000139 4 9 bmse000139 4 10 bmse000139 4 11 bmse000139 4 12 bmse000139 4 13 bmse000139 4 14 bmse000139 4 15 bmse000139 4 16 bmse000139 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 1 133.222 positive s bmse000139 4 2 1 132.082 positive ? bmse000139 4 3 1 130.508 positive ? bmse000139 4 4 1 105.556 positive ? bmse000139 4 5 1 104.152 positive ? bmse000139 4 6 1 78.606 positive ? bmse000139 4 7 1 78.298 positive ? bmse000139 4 8 1 78.186 positive ? bmse000139 4 9 1 78.084 positive ? bmse000139 4 10 1 75.902 positive ? bmse000139 4 11 1 75.46 positive ? bmse000139 4 12 1 72.372 positive ? bmse000139 4 13 1 71.864 positive ? bmse000139 4 14 1 71.765 positive ? bmse000139 4 15 1 70.985 negative ? bmse000139 4 16 1 63.424 negative ? bmse000139 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 15 1 70.985 1 1 1 C7 bmse000139 4 15 1 70.985 1 1 1 C8 bmse000139 4 16 1 63.424 1 1 1 C7 bmse000139 4 16 1 63.424 1 1 1 C8 bmse000139 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 bmse000139 _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' 4807.69230769231 bmse000139 5 2 C 13 'Full C' 9407.33772342427 bmse000139 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 bmse000139 5 3 $software_3 bmse000139 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000139 5 2 ? bmse000139 5 3 ? bmse000139 5 4 ? bmse000139 5 5 ? bmse000139 5 6 ? bmse000139 5 7 ? bmse000139 5 8 ? bmse000139 5 9 ? bmse000139 5 10 ? bmse000139 5 11 ? bmse000139 5 12 ? bmse000139 5 13 ? bmse000139 5 14 ? bmse000139 5 15 ? bmse000139 5 16 ? bmse000139 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 7.619 bmse000139 5 1 2 130.532 bmse000139 5 2 1 7.549 bmse000139 5 2 2 132.11 bmse000139 5 3 1 7.548 bmse000139 5 3 2 133.237 bmse000139 5 4 1 5.905 bmse000139 5 4 2 71.743 bmse000139 5 5 1 4.616 bmse000139 5 5 2 104.152 bmse000139 5 6 1 4.583 bmse000139 5 6 2 105.56 bmse000139 5 7 1 4.066 bmse000139 5 7 2 71 bmse000139 5 8 1 3.833 bmse000139 5 8 2 63.398 bmse000139 5 9 1 3.614 bmse000139 5 9 2 78.175 bmse000139 5 10 1 3.54 bmse000139 5 10 2 78.276 bmse000139 5 11 1 3.514 bmse000139 5 11 2 71.839 bmse000139 5 12 1 3.479 bmse000139 5 12 2 78.582 bmse000139 5 13 1 3.451 bmse000139 5 13 2 78.073 bmse000139 5 14 1 3.412 bmse000139 5 14 2 72.36 bmse000139 5 15 1 3.365 bmse000139 5 15 2 75.459 bmse000139 5 16 1 3.345 bmse000139 5 16 2 75.889 bmse000139 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 7 1 4.066 1 1 1 H38 bmse000139 5 7 1 4.066 1 1 1 H39 bmse000139 5 7 1 4.066 1 1 1 H40 bmse000139 5 7 1 4.066 1 1 1 H41 bmse000139 5 7 2 71 1 1 1 C7 bmse000139 5 7 2 71 1 1 1 C8 bmse000139 5 8 1 3.833 1 1 1 H38 bmse000139 5 8 1 3.833 1 1 1 H39 bmse000139 5 8 1 3.833 1 1 1 H40 bmse000139 5 8 1 3.833 1 1 1 H41 bmse000139 5 8 2 63.398 1 1 1 C7 bmse000139 5 8 2 63.398 1 1 1 C8 bmse000139 5 stop_ save_