data_bmse000375 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000375 _Entry.Title L-menthone _Entry.Version_type update _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000375 _Entry.BMRB_internal_directory_name L_menthone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000375 2 Mark Anderson E. bmse000375 3 John Markley L. bmse000375 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 bmse000375 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000375 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000375 '1H chemical shifts' 18 bmse000375 '1H chemical shifts' 18 bmse000375 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-01-21 2008-01-21 original BMRB 'Original spectra from MMC' bmse000375 2 . . 2008-01-22 2008-01-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000375 3 . . 2008-02-28 2008-01-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000375 4 . . 2008-03-25 2008-01-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000375 5 . . 2008-04-24 2008-01-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000375 6 . . 2008-07-09 2008-01-21 update BMRB 'fixed misplaced 2D coordinates' bmse000375 7 . . 2008-10-21 2008-01-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000375 8 . . 2008-10-21 2008-01-21 update BMRB 'Added assembly and entity information' bmse000375 9 . . 2008-10-28 2008-01-21 update BMRB 'added image and structure file paths' bmse000375 10 . . 2008-11-03 2008-01-21 update BMRB 'Altered tag names due to dictionary update' bmse000375 11 . . 2009-06-05 2008-01-21 update Author 'Updated data with new 13C reference' bmse000375 12 . . 2009-06-18 2008-01-21 update Author 'removed previous assignments,' bmse000375 13 . . 2009-06-18 2008-01-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000375 14 . . 2009-07-20 2008-01-21 update BMRB 'Updated the InChI string to match PubChem' bmse000375 15 . . 2010-02-18 2008-01-21 update Author 'updated peak lists and data because of new referencing' bmse000375 16 . . 2010-11-11 2008-01-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000375 17 . . 2011-03-04 2008-01-21 update BMRB 'Fixed peak list ID issue' bmse000375 18 . . 2011-04-04 2008-01-21 update BMRB 'Added Provenance tag to chem_comp' bmse000375 19 . . 2011-04-11 2008-01-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000375 20 . . 2011-09-09 2008-01-21 update BMRB 'Brought up to date with latest Dictionary' bmse000375 21 . . 2011-09-21 2008-01-21 update BMRB 'Added base dir to data file path' bmse000375 22 . . 2011-12-14 2008-01-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000375 23 . . 2012-09-13 2008-01-21 update BMRB 'Added PubChem SID 85165169 to database loop' bmse000375 24 . . 2012-10-17 2008-01-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000375 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000375 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000375 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000375 _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. bmse000375 1 2 T. Barrett T. ? bmse000375 1 3 D. Benson D. A. bmse000375 1 4 S. Bryant S. H. bmse000375 1 5 K. Canese K. ? bmse000375 1 6 V. Chetvenin V. ? bmse000375 1 7 D. Church D. M. bmse000375 1 8 M. DiCuccio M. ? bmse000375 1 9 R. Edgar R. ? bmse000375 1 10 S. Federhen S. ? bmse000375 1 11 L. Geer L. Y. bmse000375 1 12 W. Helmberg W. ? bmse000375 1 13 Y. Kapustin Y. ? bmse000375 1 14 D. Kenton D. L. bmse000375 1 15 O. Khovayko O. ? bmse000375 1 16 D. Lipman D. J. bmse000375 1 17 T. Madden T. L. bmse000375 1 18 D. Maglott D. R. bmse000375 1 19 J. Ostell J. ? bmse000375 1 20 K. Pruitt K. D. bmse000375 1 21 G. Schuler G. D. bmse000375 1 22 L. Schriml L. M. bmse000375 1 23 E. Sequeira E. ? bmse000375 1 24 S. Sherry S. T. bmse000375 1 25 K. Sirotkin K. ? bmse000375 1 26 A. Souvorov A. ? bmse000375 1 27 G. Starchenko G. ? bmse000375 1 28 T. Suzek T. O. bmse000375 1 29 R. Tatusov R. ? bmse000375 1 30 T. Tatusova T. A. bmse000375 1 31 L. Bagner L. ? bmse000375 1 32 E. Yaschenko E. ? bmse000375 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000375 _Assembly.ID 1 _Assembly.Name L-menthone _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 L-menthone 1 $L-menthone yes native no no bmse000375 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-menthone _Entity.Sf_category entity _Entity.Sf_framecode L-menthone _Entity.Entry_ID bmse000375 _Entity.ID 1 _Entity.Name L-menthone _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 bmse000375 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 bmse000375 _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 $L-menthone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000375 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 bmse000375 _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 $L-menthone 'chemical synthesis' bmse000375 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 bmse000375 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-menthone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000375 _Chem_comp.InChI_code InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 O' _Chem_comp.Formula_weight 154.24932 _Chem_comp.Formula_mono_iso_wt_nat 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C 164.1693135779 _Chem_comp.Formula_mono_iso_wt_15N 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.1693135779 _Chem_comp.Image_file_name bmse000375.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000375.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 l-menthone synonym bmse000375 1 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S,5R)-' synonym bmse000375 1 l-Menthone synonym bmse000375 1 L-Menthan-3-one synonym bmse000375 1 L-Menthone synonym bmse000375 1 (-)-(2S,5R)-Menthone synonym bmse000375 1 (2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone synonym bmse000375 1 (-)-menthone synonym bmse000375 1 p-Menthan-3-one synonym bmse000375 1 (1R,4S)-p-menthan-3-one synonym bmse000375 1 (1R,4S)-p-Menthan-3-one synonym bmse000375 1 trans-p-Menthan-3-one synonym bmse000375 1 l-MENTHONE synonym bmse000375 1 (-)-5-Methyl-2-(1-methylethyl)cyclohexanone synonym bmse000375 1 (2S,5R)-2-isopropyl-5-methylcyclohexanone synonym bmse000375 1 Menthone synonym bmse000375 1 5-Methyl-2-(1-methylethyl)cyclohexanone synonym bmse000375 1 (-)-Menthone synonym bmse000375 1 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S-trans)-' synonym bmse000375 1 (2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone synonym bmse000375 1 (2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone synonym bmse000375 1 (2S,5R)-2-Isopropyl-5-methylcyclohexanone synonym bmse000375 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/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 INCHI na na bmse000375 1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 INCHI ALATIS 3.003 bmse000375 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 (2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one PUBCHEM_IUPAC_NAME bmse000375 1 (2S,5R)-2-isopropyl-5-methyl-cyclohexan-1-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000375 1 (2S,5R)-2-isopropyl-5-methyl-cyclohexan-1-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000375 1 (2S,5R)-2-isopropyl-5-methyl-1-cyclohexanone PUBCHEM_IUPAC_CAS_NAME bmse000375 1 (2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000375 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CCC(C(=O)C1)C(C)C bmse000375 1 isomeric C[C@@H]1CC[C@H](C(=O)C1)C(C)C bmse000375 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 O11 O 2.0000 0.7500 1 bmse000375 1 C9 C 3.7321 0.7500 2 bmse000375 1 C5 C 4.5981 0.2500 3 bmse000375 1 C8 C 3.7321 -1.2500 4 bmse000375 1 C4 C 4.5981 -0.7500 5 bmse000375 1 C7 C 3.7321 1.7500 6 bmse000375 1 C6 C 2.8660 -0.7500 7 bmse000375 1 C10 C 2.8660 0.2500 8 bmse000375 1 C3 C 3.7321 -2.2500 9 bmse000375 1 C1 C 4.5981 2.2500 10 bmse000375 1 C2 C 2.8660 2.2500 11 bmse000375 1 H29 H 4.2690 1.0600 12 bmse000375 1 H23 H 5.2087 0.1423 13 bmse000375 1 H24 H 4.8101 0.8326 14 bmse000375 1 H28 H 4.2690 -1.5600 15 bmse000375 1 H21 H 4.8101 -1.3326 16 bmse000375 1 H22 H 5.2087 -0.6423 17 bmse000375 1 H27 H 3.7321 2.3700 18 bmse000375 1 H25 H 2.2554 -0.6423 19 bmse000375 1 H26 H 2.6540 -1.3326 20 bmse000375 1 H19 H 3.1121 -2.2500 21 bmse000375 1 H20 H 3.7321 -2.8700 22 bmse000375 1 H18 H 4.3521 -2.2500 23 bmse000375 1 H12 H 4.9081 1.7131 24 bmse000375 1 H14 H 5.1350 2.5600 25 bmse000375 1 H13 H 4.2881 2.7869 26 bmse000375 1 H17 H 3.1760 2.7869 27 bmse000375 1 H16 H 2.3291 2.5600 28 bmse000375 1 H15 H 2.5560 1.7131 29 bmse000375 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000375 1 C9 C2 BMRB bmse000375 1 C5 C3 BMRB bmse000375 1 C8 C4 BMRB bmse000375 1 C4 C5 BMRB bmse000375 1 C7 C6 BMRB bmse000375 1 C6 C7 BMRB bmse000375 1 C10 C8 BMRB bmse000375 1 C3 C9 BMRB bmse000375 1 C1 C10 BMRB bmse000375 1 C2 C11 BMRB bmse000375 1 H29 H12 BMRB bmse000375 1 H23 H13 BMRB bmse000375 1 H24 H14 BMRB bmse000375 1 H28 H15 BMRB bmse000375 1 H21 H16 BMRB bmse000375 1 H22 H17 BMRB bmse000375 1 H27 H18 BMRB bmse000375 1 H25 H19 BMRB bmse000375 1 H26 H20 BMRB bmse000375 1 H19 H21 BMRB bmse000375 1 H20 H22 BMRB bmse000375 1 H18 H23 BMRB bmse000375 1 H12 H24 BMRB bmse000375 1 H14 H25 BMRB bmse000375 1 H13 H26 BMRB bmse000375 1 H17 H27 BMRB bmse000375 1 H16 H28 BMRB bmse000375 1 H15 H29 BMRB bmse000375 1 O11 O11 ALATIS bmse000375 1 C9 C9 ALATIS bmse000375 1 C5 C5 ALATIS bmse000375 1 C8 C8 ALATIS bmse000375 1 C4 C4 ALATIS bmse000375 1 C7 C7 ALATIS bmse000375 1 C6 C6 ALATIS bmse000375 1 C10 C10 ALATIS bmse000375 1 C3 C3 ALATIS bmse000375 1 C1 C1 ALATIS bmse000375 1 C2 C2 ALATIS bmse000375 1 H29 H29 ALATIS bmse000375 1 H23 H23 ALATIS bmse000375 1 H24 H24 ALATIS bmse000375 1 H28 H28 ALATIS bmse000375 1 H21 H21 ALATIS bmse000375 1 H22 H22 ALATIS bmse000375 1 H27 H27 ALATIS bmse000375 1 H25 H25 ALATIS bmse000375 1 H26 H26 ALATIS bmse000375 1 H19 H19 ALATIS bmse000375 1 H20 H20 ALATIS bmse000375 1 H18 H18 ALATIS bmse000375 1 H12 H12 ALATIS bmse000375 1 H14 H14 ALATIS bmse000375 1 H13 H13 ALATIS bmse000375 1 H17 H17 ALATIS bmse000375 1 H16 H16 ALATIS bmse000375 1 H15 H15 ALATIS bmse000375 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 O11 C10 bmse000375 1 2 covalent SING C9 C5 bmse000375 1 3 covalent SING C9 C7 bmse000375 1 4 covalent SING C9 C10 bmse000375 1 5 covalent SING C9 H29 bmse000375 1 6 covalent SING C5 C4 bmse000375 1 7 covalent SING C5 H23 bmse000375 1 8 covalent SING C5 H24 bmse000375 1 9 covalent SING C8 C4 bmse000375 1 10 covalent SING C8 C6 bmse000375 1 11 covalent SING C8 C3 bmse000375 1 12 covalent SING C8 H28 bmse000375 1 13 covalent SING C4 H21 bmse000375 1 14 covalent SING C4 H22 bmse000375 1 15 covalent SING C7 C1 bmse000375 1 16 covalent SING C7 C2 bmse000375 1 17 covalent SING C7 H27 bmse000375 1 18 covalent SING C6 C10 bmse000375 1 19 covalent SING C6 H25 bmse000375 1 20 covalent SING C6 H26 bmse000375 1 21 covalent SING C3 H19 bmse000375 1 22 covalent SING C3 H20 bmse000375 1 23 covalent SING C3 H18 bmse000375 1 24 covalent SING C1 H12 bmse000375 1 25 covalent SING C1 H14 bmse000375 1 26 covalent SING C1 H13 bmse000375 1 27 covalent SING C2 H17 bmse000375 1 28 covalent SING C2 H16 bmse000375 1 29 covalent SING C2 H15 bmse000375 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 85165169 sid L-menthone 'matching entry' bmse000375 1 no PubChem 26447 cid L-menthone 'matching entry' bmse000375 1 no PubChem 17486467 sid L-menthone 'matching entry' bmse000375 1 no PubChem 29293290 sid L-menthone 'matching entry' bmse000375 1 no PubChem 8004414 sid L-menthone 'matching entry' bmse000375 1 no PubChem 24701616 sid L-menthone 'matching entry' bmse000375 1 no PubChem 11495113 sid L-menthone 'matching entry' bmse000375 1 no PubChem 169180 sid L-menthone 'matching entry' bmse000375 1 no PubChem 7991556 sid L-menthone 'matching entry' bmse000375 1 no PubChem 24901231 sid L-menthone 'matching entry' bmse000375 1 no PubChem 614471 sid L-menthone 'matching entry' bmse000375 1 no PubChem 26613302 sid L-menthone 'matching entry' bmse000375 1 no PubChem 12055929 sid L-menthone 'matching entry' bmse000375 1 no PubChem 8143170 sid L-menthone 'matching entry' bmse000375 1 no PubChem 4100 sid L-menthone 'matching entry' bmse000375 1 no 'CAS Registry' 14073-97-3 'registry number' L-menthone 'matching entry' bmse000375 1 no 'CAS Registry' 21060-23-1 'registry number' L-menthone 'matching entry' bmse000375 1 no 'CAS Registry' 10458-14-7 'registry number' L-menthone 'matching entry' bmse000375 1 no Sigma-Aldrich W266701_ALDRICH ? L-menthone 'matching entry' bmse000375 1 no ChEBI CHEBI:15410 ? L-menthone 'matching entry' bmse000375 1 no ChemBank Spectrum_001299 ? L-menthone 'matching entry' bmse000375 1 no ChemIDplus 014073973 ? L-menthone 'matching entry' bmse000375 1 no ChemSpider 24636 ? L-menthone 'matching entry' bmse000375 1 no EINECS 237-926-1 ? L-menthone 'matching entry' bmse000375 1 no NMRShiftDB 20062595 ? L-menthone 'matching entry' bmse000375 1 no NIAID 032329 ? L-menthone 'matching entry' bmse000375 1 no 'CambridgeSoft Corporation' 6172 ? L-menthone 'matching entry' bmse000375 1 no 'Emory University Molecular Libraries Screening Center' SPECTRUM300564 ? L-menthone 'matching entry' bmse000375 1 no LipidMAPS LMPR01020019 ? L-menthone 'matching entry' bmse000375 1 no ZINC ZINC00967796 ? L-menthone 'matching entry' bmse000375 1 no UM-BBD c1067 ? L-menthone 'matching entry' bmse000375 1 no KEGG C00843 'compound ID' L-menthone 'matching entry' bmse000375 1 yes MMCD cq_00574 ? L-menthone 'matching entry' bmse000375 1 yes MDL MFCD00001634 ? L-menthone 'matching entry' bmse000375 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 bmse000375 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000375 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 L-menthone 'natural abundance' 1 $L-menthone Solute Saturated 1 Sigma L-menthone n/a bmse000375 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000375 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000375 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 bmse000375 _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 n/a pH bmse000375 1 temperature 298 K bmse000375 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000375 _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' bmse000375 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000375 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000375 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000375 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000375 2 Processing bmse000375 2 'Data analysis' bmse000375 2 'Peak picking' bmse000375 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000375 _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' bmse000375 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000375 3 'Peak picking' bmse000375 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000375 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000375 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000375 4 'Peak picking' bmse000375 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 bmse000375 _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 bmse000375 _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 bmse000375 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000375 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000375 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000375 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000375 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000375 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000375 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' bmse000375 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000375 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000375 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000375 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000375 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000375 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000375 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000375 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000375 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000375 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000375 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000375 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000375 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000375 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 bmse000375 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000375 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000375 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 bmse000375 _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 bmse000375 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000375 1 3 '1D 13C' 1 $sample_1 bmse000375 1 4 '1D DEPT90' 1 $sample_1 bmse000375 1 5 '1D DEPT135' 1 $sample_1 bmse000375 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000375 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000375 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 bmse000375 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 C9 C 13 56.227 1 C2 bmse000375 1 2 1 1 1 C5 C 13 28.189 1 C3 bmse000375 1 3 1 1 1 C8 C 13 35.809 1 C4 bmse000375 1 4 1 1 1 C4 C 13 34.262 1 C5 bmse000375 1 5 1 1 1 C7 C 13 26.214 1 C6 bmse000375 1 6 1 1 1 C6 C 13 51.209 1 C7 bmse000375 1 7 1 1 1 C10 C 13 212.837 1 C8 bmse000375 1 8 1 1 1 C3 C 13 22.625 1 C9 bmse000375 1 9 1 1 1 C1 C 13 21.559 2 C10 bmse000375 1 10 1 1 1 C2 C 13 19.026 2 C11 bmse000375 1 11 1 1 1 H29 H 1 2.138 9 H12 bmse000375 1 12 1 1 1 H23 H 1 2.138 9 H13 bmse000375 1 13 1 1 1 H24 H 1 1.362 9 H14 bmse000375 1 14 1 1 1 H28 H 1 1.987 9 H15 bmse000375 1 15 1 1 1 H21 H 1 1.987 9 H16 bmse000375 1 16 1 1 1 H22 H 1 1.362 9 H17 bmse000375 1 17 1 1 1 H27 H 1 2.138 9 H18 bmse000375 1 18 1 1 1 H25 H 1 2.356 9 H19 bmse000375 1 19 1 1 1 H26 H 1 1.987 9 H20 bmse000375 1 20 1 1 1 H19 H 1 1.013 2 H21 bmse000375 1 21 1 1 1 H20 H 1 1.013 2 H22 bmse000375 1 22 1 1 1 H18 H 1 1.013 2 H23 bmse000375 1 23 1 1 1 H12 H 1 0.914 4 H24 bmse000375 1 24 1 1 1 H14 H 1 0.852 4 H25 bmse000375 1 25 1 1 1 H13 H 1 0.914 4 H26 bmse000375 1 26 1 1 1 H17 H 1 0.852 4 H27 bmse000375 1 27 1 1 1 H16 H 1 0.914 4 H28 bmse000375 1 28 1 1 1 H15 H 1 0.852 4 H29 bmse000375 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 9 bmse000375 1 1 10 bmse000375 1 2 12 bmse000375 1 2 13 bmse000375 1 3 15 bmse000375 1 3 16 bmse000375 1 4 18 bmse000375 1 4 19 bmse000375 1 5 23 bmse000375 1 5 24 bmse000375 1 5 25 bmse000375 1 5 26 bmse000375 1 5 27 bmse000375 1 5 28 bmse000375 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 bmse000375 _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 bmse000375 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 bmse000375 1 4 $software_4 bmse000375 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000375 1 2 bmse000375 1 3 bmse000375 1 4 bmse000375 1 5 bmse000375 1 6 bmse000375 1 7 bmse000375 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 bmse000375 1 2 1 integration bmse000375 1 3 5 integration bmse000375 1 4 2 integration bmse000375 1 5 3 integration bmse000375 1 6 3 integration bmse000375 1 7 3 integration bmse000375 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 2.355 dm bmse000375 1 2 1 2.137 m bmse000375 1 3 1 1.986 m bmse000375 1 4 1 1.361 sxt bmse000375 1 5 1 1.012 d bmse000375 1 6 1 0.913 d bmse000375 1 7 1 0.851 d bmse000375 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 2.355 1 1 1 H25 bmse000375 1 1 1 2.355 1 1 1 H26 bmse000375 1 2 1 2.137 1 1 1 H29 bmse000375 1 2 1 2.137 1 1 1 H23 bmse000375 1 2 1 2.137 1 1 1 H24 bmse000375 1 2 1 2.137 1 1 1 H27 bmse000375 1 3 1 1.986 1 1 1 H28 bmse000375 1 3 1 1.986 1 1 1 H21 bmse000375 1 3 1 1.986 1 1 1 H22 bmse000375 1 3 1 1.986 1 1 1 H25 bmse000375 1 3 1 1.986 1 1 1 H26 bmse000375 1 4 1 1.361 1 1 1 H23 bmse000375 1 4 1 1.361 1 1 1 H24 bmse000375 1 4 1 1.361 1 1 1 H21 bmse000375 1 4 1 1.361 1 1 1 H22 bmse000375 1 5 1 1.012 1 1 1 H19 bmse000375 1 5 1 1.012 1 1 1 H20 bmse000375 1 5 1 1.012 1 1 1 H18 bmse000375 1 6 1 0.913 1 1 1 H12 bmse000375 1 6 1 0.913 1 1 1 H14 bmse000375 1 6 1 0.913 1 1 1 H13 bmse000375 1 6 1 0.913 1 1 1 H17 bmse000375 1 6 1 0.913 1 1 1 H16 bmse000375 1 6 1 0.913 1 1 1 H15 bmse000375 1 7 1 0.851 1 1 1 H12 bmse000375 1 7 1 0.851 1 1 1 H14 bmse000375 1 7 1 0.851 1 1 1 H13 bmse000375 1 7 1 0.851 1 1 1 H17 bmse000375 1 7 1 0.851 1 1 1 H16 bmse000375 1 7 1 0.851 1 1 1 H15 bmse000375 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000375 1 2 bmse000375 1 3 bmse000375 1 4 bmse000375 1 5 bmse000375 1 6 bmse000375 1 7 bmse000375 1 8 bmse000375 1 9 bmse000375 1 10 bmse000375 1 11 bmse000375 1 12 bmse000375 1 13 bmse000375 1 14 bmse000375 1 15 bmse000375 1 16 bmse000375 1 17 bmse000375 1 18 bmse000375 1 19 bmse000375 1 20 bmse000375 1 21 bmse000375 1 22 bmse000375 1 23 bmse000375 1 24 bmse000375 1 25 bmse000375 1 26 bmse000375 1 27 bmse000375 1 28 bmse000375 1 29 bmse000375 1 30 bmse000375 1 31 bmse000375 1 32 bmse000375 1 33 bmse000375 1 34 bmse000375 1 35 bmse000375 1 36 bmse000375 1 37 bmse000375 1 38 bmse000375 1 39 bmse000375 1 40 bmse000375 1 41 bmse000375 1 42 bmse000375 1 43 bmse000375 1 44 bmse000375 1 45 bmse000375 1 46 bmse000375 1 47 bmse000375 1 48 bmse000375 1 49 bmse000375 1 50 bmse000375 1 51 bmse000375 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 8.502 Height bmse000375 1 2 9.679 Height bmse000375 1 3 10.067 Height bmse000375 1 4 8.992 Height bmse000375 1 5 10.485 Height bmse000375 1 6 11.502 Height bmse000375 1 7 11.825 Height bmse000375 1 8 9.901 Height bmse000375 1 9 2.100 Height bmse000375 1 10 4.961 Height bmse000375 1 11 7.442 Height bmse000375 1 12 8.996 Height bmse000375 1 13 6.508 Height bmse000375 1 14 4.748 Height bmse000375 1 15 4.748 Height bmse000375 1 16 5.668 Height bmse000375 1 17 6.553 Height bmse000375 1 18 8.928 Height bmse000375 1 19 9.551 Height bmse000375 1 20 19.029 Height bmse000375 1 21 25.818 Height bmse000375 1 22 10.432 Height bmse000375 1 23 7.427 Height bmse000375 1 24 12.583 Height bmse000375 1 25 21.996 Height bmse000375 1 26 13.475 Height bmse000375 1 27 12.133 Height bmse000375 1 28 10.623 Height bmse000375 1 29 6.643 Height bmse000375 1 30 11.157 Height bmse000375 1 31 10.337 Height bmse000375 1 32 7.905 Height bmse000375 1 33 6.700 Height bmse000375 1 34 6.201 Height bmse000375 1 35 6.757 Height bmse000375 1 36 5.979 Height bmse000375 1 37 5.740 Height bmse000375 1 38 4.546 Height bmse000375 1 39 2.810 Height bmse000375 1 40 7.409 Height bmse000375 1 41 7.407 Height bmse000375 1 42 22.870 Height bmse000375 1 43 16.512 Height bmse000375 1 44 19.520 Height bmse000375 1 45 7.994 Height bmse000375 1 46 98.567 Height bmse000375 1 47 99.219 Height bmse000375 1 48 102.617 Height bmse000375 1 49 100.217 Height bmse000375 1 50 104.593 Height bmse000375 1 51 101.463 Height bmse000375 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 2.373 bmse000375 1 2 1 2.368 bmse000375 1 3 1 2.365 bmse000375 1 4 1 2.361 bmse000375 1 5 1 2.347 bmse000375 1 6 1 2.343 bmse000375 1 7 1 2.339 bmse000375 1 8 1 2.335 bmse000375 1 9 1 2.174 bmse000375 1 10 1 2.161 bmse000375 1 11 1 2.150 bmse000375 1 12 1 2.137 bmse000375 1 13 1 2.123 bmse000375 1 14 1 2.110 bmse000375 1 15 1 2.110 bmse000375 1 16 1 2.085 bmse000375 1 17 1 2.078 bmse000375 1 18 1 2.072 bmse000375 1 19 1 2.068 bmse000375 1 20 1 2.056 bmse000375 1 21 1 2.050 bmse000375 1 22 1 2.030 bmse000375 1 23 1 2.017 bmse000375 1 24 1 2.012 bmse000375 1 25 1 1.986 bmse000375 1 26 1 1.961 bmse000375 1 27 1 1.915 bmse000375 1 28 1 1.911 bmse000375 1 29 1 1.903 bmse000375 1 30 1 1.891 bmse000375 1 31 1 1.887 bmse000375 1 32 1 1.879 bmse000375 1 33 1 1.867 bmse000375 1 34 1 1.858 bmse000375 1 35 1 1.854 bmse000375 1 36 1 1.845 bmse000375 1 37 1 1.841 bmse000375 1 38 1 1.833 bmse000375 1 39 1 1.820 bmse000375 1 40 1 1.400 bmse000375 1 41 1 1.395 bmse000375 1 42 1 1.374 bmse000375 1 43 1 1.369 bmse000375 1 44 1 1.350 bmse000375 1 45 1 1.327 bmse000375 1 46 1 1.016 bmse000375 1 47 1 1.003 bmse000375 1 48 1 0.920 bmse000375 1 49 1 0.906 bmse000375 1 50 1 0.859 bmse000375 1 51 1 0.845 bmse000375 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 bmse000375 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000375 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 bmse000375 2 4 $software_4 bmse000375 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000375 2 2 bmse000375 2 3 bmse000375 2 4 bmse000375 2 5 bmse000375 2 6 bmse000375 2 7 bmse000375 2 8 bmse000375 2 9 bmse000375 2 10 bmse000375 2 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 1 212.520 bmse000375 2 2 1 55.910 bmse000375 2 3 1 50.892 bmse000375 2 4 1 35.492 bmse000375 2 5 1 33.945 bmse000375 2 6 1 27.872 bmse000375 2 7 1 25.897 bmse000375 2 8 1 22.308 bmse000375 2 9 1 21.242 bmse000375 2 10 1 18.709 bmse000375 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 1 212.520 1 1 1 C10 bmse000375 2 2 1 55.910 1 1 1 C9 bmse000375 2 3 1 50.892 1 1 1 C6 bmse000375 2 4 1 35.492 1 1 1 C8 bmse000375 2 5 1 33.945 1 1 1 C4 bmse000375 2 6 1 27.872 1 1 1 C5 bmse000375 2 7 1 25.897 1 1 1 C7 bmse000375 2 8 1 22.308 1 1 1 C3 bmse000375 2 9 1 21.242 1 1 1 C1 bmse000375 2 9 1 21.242 1 1 1 C2 bmse000375 2 10 1 18.709 1 1 1 C1 bmse000375 2 10 1 18.709 1 1 1 C2 bmse000375 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000375 2 2 bmse000375 2 3 bmse000375 2 4 bmse000375 2 5 bmse000375 2 6 bmse000375 2 7 bmse000375 2 8 bmse000375 2 9 bmse000375 2 10 bmse000375 2 11 bmse000375 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 17.453 Height bmse000375 2 2 38.357 Height bmse000375 2 3 37.790 Height bmse000375 2 4 30.382 Height bmse000375 2 5 41.689 Height bmse000375 2 6 41.056 Height bmse000375 2 7 44.248 Height bmse000375 2 8 30.788 Height bmse000375 2 9 29.692 Height bmse000375 2 10 28.900 Height bmse000375 2 11 30.804 Height bmse000375 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 1 212.524 bmse000375 2 2 1 55.920 bmse000375 2 3 1 50.903 bmse000375 2 4 1 35.503 bmse000375 2 5 1 33.959 bmse000375 2 6 1 27.894 bmse000375 2 7 1 25.921 bmse000375 2 8 1 22.326 bmse000375 2 9 1 21.252 bmse000375 2 10 1 18.736 bmse000375 2 11 1 18.722 bmse000375 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 bmse000375 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000375 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 bmse000375 3 4 $software_4 bmse000375 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000375 3 2 bmse000375 3 3 bmse000375 3 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 55.912 bmse000375 3 2 1 35.497 bmse000375 3 3 1 25.904 bmse000375 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 55.912 1 1 1 C9 bmse000375 3 2 1 35.497 1 1 1 C8 bmse000375 3 3 1 25.904 1 1 1 C7 bmse000375 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 bmse000375 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000375 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 bmse000375 4 4 $software_4 bmse000375 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000375 4 2 bmse000375 4 3 bmse000375 4 4 bmse000375 4 5 bmse000375 4 6 bmse000375 4 7 bmse000375 4 8 bmse000375 4 9 bmse000375 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 55.912 positive bmse000375 4 2 1 50.895 negative bmse000375 4 3 1 35.497 positive bmse000375 4 4 1 33.950 negative bmse000375 4 5 1 27.871 negative bmse000375 4 6 1 25.904 positive bmse000375 4 7 1 22.312 positive bmse000375 4 8 1 21.244 positive bmse000375 4 9 1 18.714 positive bmse000375 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 55.912 1 1 1 C9 bmse000375 4 2 1 50.895 1 1 1 C6 bmse000375 4 3 1 35.497 1 1 1 C8 bmse000375 4 4 1 33.950 1 1 1 C4 bmse000375 4 5 1 27.871 1 1 1 C5 bmse000375 4 6 1 25.904 1 1 1 C7 bmse000375 4 7 1 22.312 1 1 1 C3 bmse000375 4 8 1 21.244 1 1 1 C1 bmse000375 4 8 1 21.244 1 1 1 C2 bmse000375 4 9 1 18.714 1 1 1 C1 bmse000375 4 9 1 18.714 1 1 1 C2 bmse000375 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 bmse000375 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000375 5 2 C 13 'Full C' 22434.0998317442 bmse000375 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 bmse000375 5 3 $software_3 bmse000375 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000375 5 2 bmse000375 5 3 bmse000375 5 4 bmse000375 5 5 bmse000375 5 6 bmse000375 5 7 bmse000375 5 8 bmse000375 5 9 bmse000375 5 10 bmse000375 5 11 bmse000375 5 12 bmse000375 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 2.041 bmse000375 5 1 2 55.817 bmse000375 5 2 1 2.356 bmse000375 5 2 2 50.917 bmse000375 5 3 1 1.984 bmse000375 5 3 2 50.921 bmse000375 5 4 1 1.857 bmse000375 5 4 2 35.582 bmse000375 5 5 1 1.904 bmse000375 5 5 2 34.090 bmse000375 5 6 1 1.342 bmse000375 5 6 2 34.104 bmse000375 5 7 1 2.063 bmse000375 5 7 2 27.922 bmse000375 5 8 1 1.371 bmse000375 5 8 2 27.922 bmse000375 5 9 1 2.142 bmse000375 5 9 2 25.813 bmse000375 5 10 1 1.011 bmse000375 5 10 2 22.307 bmse000375 5 11 1 0.916 bmse000375 5 11 2 21.203 bmse000375 5 12 1 0.853 bmse000375 5 12 2 18.751 bmse000375 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.041 1 1 1 H29 ? bmse000375 5 1 1 2.041 1 1 1 H23 ? bmse000375 5 1 1 2.041 1 1 1 H24 ? bmse000375 5 1 1 2.041 1 1 1 H27 ? bmse000375 5 1 2 55.817 1 1 1 C9 'Long range coupling with peak(s) to c6,3' bmse000375 5 2 1 2.356 1 1 1 H25 ? bmse000375 5 2 1 2.356 1 1 1 H26 ? bmse000375 5 2 2 50.917 1 1 1 C6 'Long range coupling with peak(s) to c4' bmse000375 5 3 1 1.984 1 1 1 H28 ? bmse000375 5 3 1 1.984 1 1 1 H21 ? bmse000375 5 3 1 1.984 1 1 1 H22 ? bmse000375 5 3 1 1.984 1 1 1 H25 ? bmse000375 5 3 1 1.984 1 1 1 H26 ? bmse000375 5 3 2 50.921 1 1 1 C6 ? bmse000375 5 4 1 1.857 1 1 1 H28 ? bmse000375 5 4 1 1.857 1 1 1 H21 ? bmse000375 5 4 1 1.857 1 1 1 H22 ? bmse000375 5 4 1 1.857 1 1 1 H25 ? bmse000375 5 4 1 1.857 1 1 1 H26 ? bmse000375 5 4 2 35.582 1 1 1 C8 'Long range coupling with peak(s) to c9' bmse000375 5 5 1 1.904 1 1 1 H28 ? bmse000375 5 5 1 1.904 1 1 1 H21 ? bmse000375 5 5 1 1.904 1 1 1 H22 ? bmse000375 5 5 1 1.904 1 1 1 H25 ? bmse000375 5 5 1 1.904 1 1 1 H26 ? bmse000375 5 5 2 34.090 1 1 1 C4 'Long range coupling with peak(s) to c4' bmse000375 5 6 1 1.342 1 1 1 H23 ? bmse000375 5 6 1 1.342 1 1 1 H24 ? bmse000375 5 6 1 1.342 1 1 1 H21 ? bmse000375 5 6 1 1.342 1 1 1 H22 ? bmse000375 5 6 2 34.104 1 1 1 C4 ? bmse000375 5 7 1 2.063 1 1 1 H29 ? bmse000375 5 7 1 2.063 1 1 1 H23 ? bmse000375 5 7 1 2.063 1 1 1 H24 ? bmse000375 5 7 1 2.063 1 1 1 H27 ? bmse000375 5 7 2 27.922 1 1 1 C5 ? bmse000375 5 8 1 1.371 1 1 1 H23 ? bmse000375 5 8 1 1.371 1 1 1 H24 ? bmse000375 5 8 1 1.371 1 1 1 H21 ? bmse000375 5 8 1 1.371 1 1 1 H22 ? bmse000375 5 8 2 27.922 1 1 1 C5 ? bmse000375 5 9 1 2.142 1 1 1 H29 ? bmse000375 5 9 1 2.142 1 1 1 H23 ? bmse000375 5 9 1 2.142 1 1 1 H24 ? bmse000375 5 9 1 2.142 1 1 1 H27 ? bmse000375 5 9 2 25.813 1 1 1 C7 ? bmse000375 5 10 1 1.011 1 1 1 H19 ? bmse000375 5 10 1 1.011 1 1 1 H20 ? bmse000375 5 10 1 1.011 1 1 1 H18 ? bmse000375 5 10 2 22.307 1 1 1 C3 ? bmse000375 5 11 1 0.916 1 1 1 H12 ? bmse000375 5 11 1 0.916 1 1 1 H14 ? bmse000375 5 11 1 0.916 1 1 1 H13 ? bmse000375 5 11 1 0.916 1 1 1 H17 ? bmse000375 5 11 1 0.916 1 1 1 H16 ? bmse000375 5 11 1 0.916 1 1 1 H15 ? bmse000375 5 11 2 21.203 1 1 1 C1 ? bmse000375 5 11 2 21.203 1 1 1 C2 ? bmse000375 5 12 1 0.853 1 1 1 H12 ? bmse000375 5 12 1 0.853 1 1 1 H14 ? bmse000375 5 12 1 0.853 1 1 1 H13 ? bmse000375 5 12 1 0.853 1 1 1 H17 ? bmse000375 5 12 1 0.853 1 1 1 H16 ? bmse000375 5 12 1 0.853 1 1 1 H15 ? bmse000375 5 12 2 18.751 1 1 1 C1 ? bmse000375 5 12 2 18.751 1 1 1 C2 ? bmse000375 5 stop_ save_