data_bmse000306 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000306 _Entry.Title ; (1R,3R,4R,5R)-(-)-Quinic ; _Entry.Version_type update _Entry.Submission_date 2007-11-05 _Entry.Accession_date 2007-11-16 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-11-20 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000306 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui . bmse000306 2 Ian Lewis . bmse000306 3 Francisca Jofre . bmse000306 4 Mark Anderson E. bmse000306 5 John Markley L. bmse000306 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 bmse000306 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000306 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000306 '1H chemical shifts' 7 bmse000306 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 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000306 21 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000306 20 . . 2012-10-17 2007-11-05 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000306 19 . . 2012-09-13 2007-11-05 update BMRB 'Added PubChem SID 85165108 to database loop' bmse000306 18 . . 2011-12-14 2007-11-05 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000306 17 . . 2011-09-21 2007-11-05 update BMRB 'Added base dir to data file path' bmse000306 16 . . 2011-09-09 2007-11-05 update BMRB 'Brought up to date with latest Dictionary' bmse000306 15 . . 2011-04-04 2007-11-05 update BMRB 'Added Provenance tag to chem_comp' bmse000306 14 . . 2011-03-04 2007-11-05 update BMRB 'Fixed peak list ID issue' bmse000306 13 . . 2010-11-30 2007-11-05 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000306 12 . . 2010-11-10 2007-11-05 update BMRB 'Reset sweep widths to those found in parameter files' bmse000306 11 . . 2009-07-20 2007-11-05 update BMRB 'Updated the InChI string to match PubChem' bmse000306 10 . . 2008-11-03 2007-11-05 update BMRB 'Altered tag names due to dictionary update' bmse000306 9 . . 2008-10-28 2007-11-05 update BMRB 'added image and structure file paths' bmse000306 8 . . 2008-10-21 2007-11-05 update BMRB 'Added assembly and entity information' bmse000306 7 . . 2008-10-21 2007-11-05 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000306 6 . . 2008-07-09 2007-11-05 update BMRB 'fixed misplaced 2D coordinates' bmse000306 5 . . 2008-04-24 2007-11-05 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000306 4 . . 2008-03-18 2007-11-05 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000306 3 . . 2008-02-28 2007-11-05 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000306 2 . . 2008-01-22 2007-11-05 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000306 1 . . 2007-11-20 2007-11-05 original BMRB 'Original spectra from MMC' bmse000306 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000306 _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. bmse000306 1 2 T. Barrett T. . bmse000306 1 3 D. Benson D. A. bmse000306 1 4 S. Bryant S. H. bmse000306 1 5 K. Canese K. . bmse000306 1 6 V. Chetvenin V. . bmse000306 1 7 D. Church D. M. bmse000306 1 8 M. DiCuccio M. . bmse000306 1 9 R. Edgar R. . bmse000306 1 10 S. Federhen S. . bmse000306 1 11 L. Geer L. Y. bmse000306 1 12 W. Helmberg W. . bmse000306 1 13 Y. Kapustin Y. . bmse000306 1 14 D. Kenton D. L. bmse000306 1 15 O. Khovayko O. . bmse000306 1 16 D. Lipman D. J. bmse000306 1 17 T. Madden T. L. bmse000306 1 18 D. Maglott D. R. bmse000306 1 19 J. Ostell J. . bmse000306 1 20 K. Pruitt K. D. bmse000306 1 21 G. Schuler G. D. bmse000306 1 22 L. Schriml L. M. bmse000306 1 23 E. Sequeira E. . bmse000306 1 24 S. Sherry S. T. bmse000306 1 25 K. Sirotkin K. . bmse000306 1 26 A. Souvorov A. . bmse000306 1 27 G. Starchenko G. . bmse000306 1 28 T. Suzek T. O. bmse000306 1 29 R. Tatusov R. . bmse000306 1 30 T. Tatusova T. A. bmse000306 1 31 L. Bagner L. . bmse000306 1 32 E. Yaschenko E. . bmse000306 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000306 _Assembly.ID 1 _Assembly.Name '(1R,3R,4R,5R)-(-)-Quinic acid' _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 (1R,3R,4R,5R)-(-)-Quinic 1 $entity_1 yes native no no bmse000306 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000306 _Entity.ID 1 _Entity.Name '(1R,3R,4R,5R)-(-)-Quinic acid' _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 bmse000306 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 bmse000306 _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 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000306 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 bmse000306 _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 $entity_1 'chemical synthesis' bmse000306 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 bmse000306 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '(1R,3R,4R,5R)-(-)-Quinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000306 _Chem_comp.InChI_code ; InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H12 O6' _Chem_comp.Formula_weight 192.16658 _Chem_comp.Formula_mono_iso_wt_nat 192.0633881178 _Chem_comp.Formula_mono_iso_wt_13C 199.0868719824 _Chem_comp.Formula_mono_iso_wt_15N 192.0633881178 _Chem_comp.Formula_mono_iso_wt_13C_15N 199.0868719824 _Chem_comp.Image_file_name bmse000306.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000306.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 '(-)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid' synonym bmse000306 1 '(-)-Quinic acid' synonym bmse000306 1 '(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid' synonym bmse000306 1 '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid' synonym bmse000306 1 '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid (1R-(1alpha,3alpha,4alpha,5beta)' synonym bmse000306 1 '1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid' synonym bmse000306 1 Chinasaure synonym bmse000306 1 'Chinic acid' synonym bmse000306 1 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-' synonym bmse000306 1 ; Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha., 3.alpha.,4.alpha.,5.beta.)- ; synonym bmse000306 1 ; Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1R-(1-alpha,3-alpha,4-alpha,5-beta))- ; synonym bmse000306 1 ; Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))- ; synonym bmse000306 1 ; Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1theta-(1alpha,3alpha,4alpha,5beta))- ; synonym bmse000306 1 'D-QUINIC ACID' synonym bmse000306 1 'D-Quinic acid' synonym bmse000306 1 'Kinic acid' synonym bmse000306 1 L-Quinate synonym bmse000306 1 'L-Quinic acid' synonym bmse000306 1 'QUINIC ACID' synonym bmse000306 1 Quinate synonym bmse000306 1 'Quinic acid' synonym bmse000306 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/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 ; INCHI ALATIS 3.003 bmse000306 1 ; InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 ; INCHI na na bmse000306 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 '(3R,5R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid' PUBCHEM_IUPAC_CAS_NAME bmse000306 1 '(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid' PUBCHEM_IUPAC_NAME bmse000306 1 '(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000306 1 '(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000306 1 '(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000306 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(C(CC1(C(=O)O)O)O)O)O bmse000306 1 isomeric C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O bmse000306 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 O13 O 3.7690 1.6550 1 bmse000306 1 O9 O 6.0010 -1.2110 2 bmse000306 1 O8 O 2.5369 -1.2110 3 bmse000306 1 O10 O 4.2690 -2.2110 4 bmse000306 1 O11 O 5.7690 1.6550 5 bmse000306 1 O12 O 4.2690 2.5210 6 bmse000306 1 C7 C 4.2690 0.7890 7 bmse000306 1 C2 C 5.1350 0.2890 8 bmse000306 1 C1 C 3.4030 0.2890 9 bmse000306 1 C4 C 5.1350 -0.7110 10 bmse000306 1 C3 C 3.4030 -0.7110 11 bmse000306 1 C5 C 4.2690 -1.2110 12 bmse000306 1 C6 C 4.7690 1.6550 13 bmse000306 1 H16 H 5.7456 0.1813 14 bmse000306 1 H17 H 5.3471 0.8716 15 bmse000306 1 H15 H 3.1909 0.8716 16 bmse000306 1 H14 H 2.7924 0.1813 17 bmse000306 1 H19 H 5.1350 -1.3310 18 bmse000306 1 H18 H 3.4030 -1.3310 19 bmse000306 1 H20 H 4.8059 -1.5210 20 bmse000306 1 H25 H 3.1490 1.6550 21 bmse000306 1 H22 H 6.5380 -0.9010 22 bmse000306 1 H21 H 2.0000 -0.9010 23 bmse000306 1 H23 H 3.7321 -2.5210 24 bmse000306 1 H24 H 6.0790 2.1919 25 bmse000306 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C9 BMRB bmse000306 1 C1 C1 ALATIS bmse000306 1 C2 C8 BMRB bmse000306 1 C2 C2 ALATIS bmse000306 1 C3 C11 BMRB bmse000306 1 C3 C3 ALATIS bmse000306 1 C4 C10 BMRB bmse000306 1 C4 C4 ALATIS bmse000306 1 C5 C12 BMRB bmse000306 1 C5 C5 ALATIS bmse000306 1 C6 C13 BMRB bmse000306 1 C6 C6 ALATIS bmse000306 1 C7 C7 BMRB bmse000306 1 C7 C7 ALATIS bmse000306 1 H14 H17 BMRB bmse000306 1 H14 H14 ALATIS bmse000306 1 H15 H16 BMRB bmse000306 1 H15 H15 ALATIS bmse000306 1 H16 H14 BMRB bmse000306 1 H16 H16 ALATIS bmse000306 1 H17 H15 BMRB bmse000306 1 H17 H17 ALATIS bmse000306 1 H18 H19 BMRB bmse000306 1 H18 H18 ALATIS bmse000306 1 H19 H18 BMRB bmse000306 1 H19 H19 ALATIS bmse000306 1 H20 H20 BMRB bmse000306 1 H20 H20 ALATIS bmse000306 1 H21 H23 BMRB bmse000306 1 H21 H21 ALATIS bmse000306 1 H22 H22 BMRB bmse000306 1 H22 H22 ALATIS bmse000306 1 H23 H24 BMRB bmse000306 1 H23 H23 ALATIS bmse000306 1 H24 H25 BMRB bmse000306 1 H24 H24 ALATIS bmse000306 1 H25 H21 BMRB bmse000306 1 H25 H25 ALATIS bmse000306 1 O10 O4 BMRB bmse000306 1 O10 O10 ALATIS bmse000306 1 O11 O5 BMRB bmse000306 1 O11 O11 ALATIS bmse000306 1 O12 O6 BMRB bmse000306 1 O12 O12 ALATIS bmse000306 1 O13 O1 BMRB bmse000306 1 O13 O13 ALATIS bmse000306 1 O8 O3 BMRB bmse000306 1 O8 O8 ALATIS bmse000306 1 O9 O2 BMRB bmse000306 1 O9 O9 ALATIS bmse000306 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 O13 C7 bmse000306 1 2 covalent SING O13 H25 bmse000306 1 3 covalent SING C4 O9 bmse000306 1 4 covalent SING O9 H22 bmse000306 1 5 covalent SING C3 O8 bmse000306 1 6 covalent SING O8 H21 bmse000306 1 7 covalent SING O10 C5 bmse000306 1 8 covalent SING O10 H23 bmse000306 1 9 covalent SING O11 C6 bmse000306 1 10 covalent SING O11 H24 bmse000306 1 11 covalent DOUB O12 C6 bmse000306 1 12 covalent SING C7 C2 bmse000306 1 13 covalent SING C7 C1 bmse000306 1 14 covalent SING C7 C6 bmse000306 1 15 covalent SING C2 C4 bmse000306 1 16 covalent SING C2 H16 bmse000306 1 17 covalent SING C2 H17 bmse000306 1 18 covalent SING C1 C3 bmse000306 1 19 covalent SING C1 H15 bmse000306 1 20 covalent SING C1 H14 bmse000306 1 21 covalent SING C4 C5 bmse000306 1 22 covalent SING C4 H19 bmse000306 1 23 covalent SING C3 C5 bmse000306 1 24 covalent SING C3 H18 bmse000306 1 25 covalent SING C5 H20 bmse000306 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 'CAS Registry' 36413-60-2 'registry number' '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no 'CAS Registry' 77-95-2 'registry number' '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no 'CambridgeSoft Corporation' 8281 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no ChEBI CHEBI:17521 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no ChemBank Spectrum_001413 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no ChemIDplus 000077952 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no DTP/NCI 1115 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no EINECS 201-072-8 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no KEGG C00296 'compound ID' '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no MTDP NSC59258 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no NIAID 029766 . '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PDB QIC 'Chemical Component' '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 107564 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11341690 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11361873 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11364307 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11366869 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11369431 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11372456 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11375472 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11377593 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11485455 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11487275 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11489606 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11491164 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11493681 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11495227 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 11537630 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 149472 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 3136114 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 3590 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 612849 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 6508 cid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 67971 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 7993899 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 8137772 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 8138316 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 8145610 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 1 no PubChem 85165108 sid '(1R,3R,4R,5R)-(-)-Quinic acid' 'matching entry' bmse000306 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 bmse000306 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000306 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Quinic acid' 'natural abundance' 1 $entity_1 Solute 100 mM sigma '(1R,3R,4R,5R)-(-)-Quinic acid' bmse000306 1 2 D2O . 1 . Solvent 100 % . . bmse000306 1 3 'sodium phosphate' . 1 . Buffer 50 mM . . bmse000306 1 4 'sodium azide' . 1 . Cytocide 500 uM . . bmse000306 1 5 DSS . 1 . Reference 500 uM . . bmse000306 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 bmse000306 _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 bmse000306 1 temperature 298 K bmse000306 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000306 _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' bmse000306 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000306 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000306 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000306 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000306 2 'Data analysis' bmse000306 2 'Peak picking' bmse000306 2 Processing bmse000306 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000306 _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' bmse000306 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000306 3 'Peak picking' bmse000306 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000306 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000306 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000306 4 'Peak picking' bmse000306 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 bmse000306 _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 bmse000306 _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 bmse000306 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000306 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000306 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000306 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000306 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000306 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000306 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' bmse000306 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000306 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000306 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000306 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000306 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000306 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000306 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000306 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000306 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000306 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000306 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000306 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000306 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000306 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 bmse000306 _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 C 13 DSS 'methyl protons' ppm 0.00 . indirect 0.251449530 bmse000306 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000306 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 bmse000306 _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 bmse000306 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000306 1 3 '1D 13C' 1 $sample_1 bmse000306 1 4 '1D DEPT90' 1 $sample_1 bmse000306 1 5 '1D DEPT135' 1 $sample_1 bmse000306 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000306 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000306 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 bmse000306 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 C7 C 13 79.735 1 C7 bmse000306 1 2 1 1 1 C2 C 13 43.415 4 C8 bmse000306 1 3 1 1 1 C1 C 13 40.110 4 C9 bmse000306 1 4 1 1 1 C4 C 13 73.149 4 C10 bmse000306 1 5 1 1 1 C3 C 13 69.713 4 C11 bmse000306 1 6 1 1 1 C5 C 13 77.943 1 C12 bmse000306 1 7 1 1 1 C6 C 13 184.157 1 C13 bmse000306 1 8 1 1 1 H16 H 1 2.038 4 H14 bmse000306 1 9 1 1 1 H17 H 1 1.950 4 H15 bmse000306 1 10 1 1 1 H15 H 1 1.863 4 H16 bmse000306 1 11 1 1 1 H14 H 1 2.038 4 H17 bmse000306 1 12 1 1 1 H19 H 1 4.131 4 H18 bmse000306 1 13 1 1 1 H18 H 1 4.008 4 H19 bmse000306 1 14 1 1 1 H20 H 1 3.538 1 H20 bmse000306 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 2 bmse000306 1 1 3 bmse000306 1 2 4 bmse000306 1 2 5 bmse000306 1 3 8 bmse000306 1 3 9 bmse000306 1 3 10 bmse000306 1 3 11 bmse000306 1 4 12 bmse000306 1 4 13 bmse000306 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 bmse000306 _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 bmse000306 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 bmse000306 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000306 1 2 bmse000306 1 3 bmse000306 1 4 bmse000306 1 5 bmse000306 1 6 bmse000306 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 1 integration bmse000306 1 2 1 integration bmse000306 1 3 1 integration bmse000306 1 4 2 integration bmse000306 1 5 1 integration bmse000306 1 6 1 integration bmse000306 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 4.131 s bmse000306 1 2 1 4.008 m bmse000306 1 3 1 3.538 dd bmse000306 1 4 1 2.038 m bmse000306 1 5 1 1.95 d bmse000306 1 6 1 1.863 t bmse000306 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 4.131 1 1 1 H18 bmse000306 1 1 1 4.131 1 1 1 H19 bmse000306 1 2 1 4.008 1 1 1 H18 bmse000306 1 2 1 4.008 1 1 1 H19 bmse000306 1 3 1 3.538 1 1 1 H20 bmse000306 1 4 1 2.038 1 1 1 H14 bmse000306 1 4 1 2.038 1 1 1 H15 bmse000306 1 4 1 2.038 1 1 1 H16 bmse000306 1 4 1 2.038 1 1 1 H17 bmse000306 1 5 1 1.95 1 1 1 H14 bmse000306 1 5 1 1.95 1 1 1 H15 bmse000306 1 5 1 1.95 1 1 1 H16 bmse000306 1 5 1 1.95 1 1 1 H17 bmse000306 1 6 1 1.863 1 1 1 H14 bmse000306 1 6 1 1.863 1 1 1 H15 bmse000306 1 6 1 1.863 1 1 1 H16 bmse000306 1 6 1 1.863 1 1 1 H17 bmse000306 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000306 1 2 bmse000306 1 3 bmse000306 1 4 bmse000306 1 5 bmse000306 1 6 bmse000306 1 7 bmse000306 1 8 bmse000306 1 9 bmse000306 1 10 bmse000306 1 11 bmse000306 1 12 bmse000306 1 13 bmse000306 1 14 bmse000306 1 15 bmse000306 1 16 bmse000306 1 17 bmse000306 1 18 bmse000306 1 19 bmse000306 1 20 bmse000306 1 21 bmse000306 1 22 bmse000306 1 23 bmse000306 1 24 bmse000306 1 25 bmse000306 1 26 bmse000306 1 27 bmse000306 1 28 bmse000306 1 29 bmse000306 1 30 bmse000306 1 31 bmse000306 1 32 bmse000306 1 33 bmse000306 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 34.900 Height bmse000306 1 2 81.318 Height bmse000306 1 3 81.123 Height bmse000306 1 4 34.444 Height bmse000306 1 5 20.676 Height bmse000306 1 6 23.420 Height bmse000306 1 7 33.634 Height bmse000306 1 8 35.866 Height bmse000306 1 9 27.276 Height bmse000306 1 10 24.315 Height bmse000306 1 11 60.181 Height bmse000306 1 12 58.822 Height bmse000306 1 13 56.746 Height bmse000306 1 14 54.984 Height bmse000306 1 15 32.540 Height bmse000306 1 16 40.777 Height bmse000306 1 17 42.436 Height bmse000306 1 18 65.805 Height bmse000306 1 19 68.342 Height bmse000306 1 20 58.797 Height bmse000306 1 21 54.816 Height bmse000306 1 22 100.868 Height bmse000306 1 23 89.855 Height bmse000306 1 24 54.389 Height bmse000306 1 25 70.994 Height bmse000306 1 26 48.341 Height bmse000306 1 27 28.960 Height bmse000306 1 28 36.942 Height bmse000306 1 29 25.098 Height bmse000306 1 30 69.022 Height bmse000306 1 31 75.848 Height bmse000306 1 32 63.738 Height bmse000306 1 33 53.007 Height bmse000306 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 4.141 bmse000306 1 2 1 4.135 bmse000306 1 3 1 4.128 bmse000306 1 4 1 4.121 bmse000306 1 5 1 4.032 bmse000306 1 6 1 4.023 bmse000306 1 7 1 4.011 bmse000306 1 8 1 4.004 bmse000306 1 9 1 3.992 bmse000306 1 10 1 3.983 bmse000306 1 11 1 3.550 bmse000306 1 12 1 3.544 bmse000306 1 13 1 3.531 bmse000306 1 14 1 3.525 bmse000306 1 15 1 2.074 bmse000306 1 16 1 2.068 bmse000306 1 17 1 2.065 bmse000306 1 18 1 2.058 bmse000306 1 19 1 2.050 bmse000306 1 20 1 2.041 bmse000306 1 21 1 2.038 bmse000306 1 22 1 2.027 bmse000306 1 23 1 2.021 bmse000306 1 24 1 1.972 bmse000306 1 25 1 1.966 bmse000306 1 26 1 1.959 bmse000306 1 27 1 1.942 bmse000306 1 28 1 1.936 bmse000306 1 29 1 1.929 bmse000306 1 30 1 1.885 bmse000306 1 31 1 1.862 bmse000306 1 32 1 1.858 bmse000306 1 33 1 1.836 bmse000306 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 bmse000306 _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' 27777.7777777778 bmse000306 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 bmse000306 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000306 2 2 bmse000306 2 3 bmse000306 2 4 bmse000306 2 5 bmse000306 2 6 bmse000306 2 7 bmse000306 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 1 184.157 s bmse000306 2 2 1 79.735 s bmse000306 2 3 1 77.943 s bmse000306 2 4 1 73.149 s bmse000306 2 5 1 69.713 s bmse000306 2 6 1 43.415 s bmse000306 2 7 1 40.11 s bmse000306 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 1 184.157 1 1 1 C6 bmse000306 2 2 1 79.735 1 1 1 C7 bmse000306 2 3 1 77.943 1 1 1 C5 bmse000306 2 4 1 73.149 1 1 1 C3 bmse000306 2 4 1 73.149 1 1 1 C4 bmse000306 2 5 1 69.713 1 1 1 C3 bmse000306 2 5 1 69.713 1 1 1 C4 bmse000306 2 6 1 43.415 1 1 1 C1 bmse000306 2 6 1 43.415 1 1 1 C2 bmse000306 2 7 1 40.11 1 1 1 C1 bmse000306 2 7 1 40.11 1 1 1 C2 bmse000306 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000306 2 2 bmse000306 2 3 bmse000306 2 4 bmse000306 2 5 bmse000306 2 6 bmse000306 2 7 bmse000306 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 31.616 Height bmse000306 2 2 46.870 Height bmse000306 2 3 60.529 Height bmse000306 2 4 45.689 Height bmse000306 2 5 80.602 Height bmse000306 2 6 32.608 Height bmse000306 2 7 100.205 Height bmse000306 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 1 184.167 bmse000306 2 2 1 79.752 bmse000306 2 3 1 77.956 bmse000306 2 4 1 73.166 bmse000306 2 5 1 69.731 bmse000306 2 6 1 43.435 bmse000306 2 7 1 40.131 bmse000306 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 bmse000306 _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' 27662.5172890733 bmse000306 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 bmse000306 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000306 3 2 bmse000306 3 3 bmse000306 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 77.927 s bmse000306 3 2 1 73.145 s bmse000306 3 3 1 69.699 s bmse000306 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 77.927 1 1 1 C5 bmse000306 3 2 1 73.145 1 1 1 C3 bmse000306 3 2 1 73.145 1 1 1 C4 bmse000306 3 3 1 69.699 1 1 1 C3 bmse000306 3 3 1 69.699 1 1 1 C4 bmse000306 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 bmse000306 _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' 27662.5172890733 bmse000306 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 bmse000306 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000306 4 2 bmse000306 4 3 bmse000306 4 4 bmse000306 4 5 bmse000306 4 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 77.927 s bmse000306 4 2 1 73.145 s bmse000306 4 3 1 69.699 s bmse000306 4 4 1 43.409 s bmse000306 4 5 1 40.091 s bmse000306 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 77.927 1 1 1 C5 bmse000306 4 2 1 73.145 1 1 1 C3 bmse000306 4 2 1 73.145 1 1 1 C4 bmse000306 4 3 1 69.699 1 1 1 C3 bmse000306 4 3 1 69.699 1 1 1 C4 bmse000306 4 4 1 43.409 1 1 1 C1 bmse000306 4 4 1 43.409 1 1 1 C2 bmse000306 4 5 1 40.091 1 1 1 C1 bmse000306 4 5 1 40.091 1 1 1 C2 bmse000306 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 bmse000306 _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' 7002.80112044818 bmse000306 5 2 C 13 'Full C' 22434.0998317442 bmse000306 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 bmse000306 5 3 $software_3 bmse000306 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000306 5 2 bmse000306 5 3 bmse000306 5 4 bmse000306 5 5 bmse000306 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 3.561 bmse000306 5 1 2 77.785 bmse000306 5 2 1 4.156 bmse000306 5 2 2 72.911 bmse000306 5 3 1 4.029 bmse000306 5 3 2 69.412 bmse000306 5 4 1 1.999 bmse000306 5 4 2 42.983 bmse000306 5 5 1 2.016 bmse000306 5 5 2 39.996 bmse000306 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 1 1 3.561 1 1 1 H20 bmse000306 5 1 2 77.785 1 1 1 C5 bmse000306 5 2 1 4.156 1 1 1 H18 bmse000306 5 2 1 4.156 1 1 1 H19 bmse000306 5 2 2 72.911 1 1 1 C3 bmse000306 5 2 2 72.911 1 1 1 C4 bmse000306 5 3 1 4.029 1 1 1 H18 bmse000306 5 3 1 4.029 1 1 1 H19 bmse000306 5 3 2 69.412 1 1 1 C3 bmse000306 5 3 2 69.412 1 1 1 C4 bmse000306 5 4 1 1.999 1 1 1 H14 bmse000306 5 4 1 1.999 1 1 1 H15 bmse000306 5 4 1 1.999 1 1 1 H16 bmse000306 5 4 1 1.999 1 1 1 H17 bmse000306 5 4 2 42.983 1 1 1 C1 bmse000306 5 4 2 42.983 1 1 1 C2 bmse000306 5 5 1 2.016 1 1 1 H14 bmse000306 5 5 1 2.016 1 1 1 H15 bmse000306 5 5 1 2.016 1 1 1 H16 bmse000306 5 5 1 2.016 1 1 1 H17 bmse000306 5 5 2 39.996 1 1 1 C1 bmse000306 5 5 2 39.996 1 1 1 C2 bmse000306 5 stop_ save_