data_bmse000271 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000271 _Entry.Title CoA _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name CoA loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000271 2 Ian Lewis ? ? bmse000271 3 Mark Anderson E. ? bmse000271 4 John Markley L. ? bmse000271 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 bmse000271 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000271 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000271 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000271 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000271 5 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000271 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000271 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000271 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000271 9 2010-07-22 2010-07-22 update BMRB "Removed bad 13C data and spectra" bmse000271 10 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000271 11 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000271 12 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000271 13 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000271 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000271 15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000271 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000271 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000271 18 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000271 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000271 20 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165076 to database loop" bmse000271 21 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000271 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000271 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000271 1 2 T. Barrett T. ? ? bmse000271 1 3 D. Benson D. A. ? bmse000271 1 4 S. Bryant S. H. ? bmse000271 1 5 K. Canese K. ? ? bmse000271 1 6 V. Chetvenin V. ? ? bmse000271 1 7 D. Church D. M. ? bmse000271 1 8 M. DiCuccio M. ? ? bmse000271 1 9 R. Edgar R. ? ? bmse000271 1 10 S. Federhen S. ? ? bmse000271 1 11 L. Geer L. Y. ? bmse000271 1 12 W. Helmberg W. ? ? bmse000271 1 13 Y. Kapustin Y. ? ? bmse000271 1 14 D. Kenton D. L. ? bmse000271 1 15 O. Khovayko O. ? ? bmse000271 1 16 D. Lipman D. J. ? bmse000271 1 17 T. Madden T. L. ? bmse000271 1 18 D. Maglott D. R. ? bmse000271 1 19 J. Ostell J. ? ? bmse000271 1 20 K. Pruitt K. D. ? bmse000271 1 21 G. Schuler G. D. ? bmse000271 1 22 L. Schriml L. M. ? bmse000271 1 23 E. Sequeira E. ? ? bmse000271 1 24 S. Sherry S. T. ? bmse000271 1 25 K. Sirotkin K. ? ? bmse000271 1 26 A. Souvorov A. ? ? bmse000271 1 27 G. Starchenko G. ? ? bmse000271 1 28 T. Suzek T. O. ? bmse000271 1 29 R. Tatusov R. ? ? bmse000271 1 30 T. Tatusova T. A. ? bmse000271 1 31 L. Bagner L. ? ? bmse000271 1 32 E. Yaschenko E. ? ? bmse000271 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000271 _Assembly.ID 1 _Assembly.Name CoA _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CoA 1 $CoA yes native no no . . . bmse000271 1 stop_ save_ save_CoA _Entity.Sf_category entity _Entity.Sf_framecode CoA _Entity.Entry_ID bmse000271 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name CoA _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 bmse000271 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000271 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CoA . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000271 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000271 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CoA . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000271 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000271 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name CoA _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H36 N7 O16 P3 S' _Chem_comp.Formula_weight 767.5341230000 _Chem_comp.Formula_mono_iso_wt_nat 767.115208366 _Chem_comp.Formula_mono_iso_wt_13C 788.185659959 _Chem_comp.Formula_mono_iso_wt_15N 774.094452618 _Chem_comp.Formula_mono_iso_wt_13C_15N 795.1649042118 _Chem_comp.Image_file_name standards/CoA/lit/3312.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/CoA/lit/3312.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Zeel synonym bmse000271 1 Depot-Zeel synonym bmse000271 1 "COENZYME A" synonym bmse000271 1 CoA-SH synonym bmse000271 1 "Coenzyme A" synonym bmse000271 1 CoA synonym bmse000271 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid ; IUPAC bmse000271 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000271 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000271 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_CAS bmse000271 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000271 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O bmse000271 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID S1 S ? ? ? ? 2.6062 8.0020 bmse000271 1 P2 P ? ? ? ? 11.2950 0.8253 bmse000271 1 P3 P ? ? ? ? 12.5801 -0.3359 bmse000271 1 P4 P ? ? ? ? 15.8304 -1.1783 bmse000271 1 O5 O ? ? ? ? 12.2727 0.6157 bmse000271 1 O6 O ? ? ? ? 10.3172 1.0349 bmse000271 1 O7 O ? ? ? ? 12.8875 -1.2875 bmse000271 1 O8 O ? ? ? ? 15.9332 -2.1730 bmse000271 1 O9 O ? ? ? ? 11.5046 1.8031 bmse000271 1 O10 O ? ? ? ? 11.6285 -0.6433 bmse000271 1 O11 O ? ? ? ? 16.8251 -1.0755 bmse000271 1 O12 O ? ? ? ? 15.7276 -0.1836 bmse000271 1 O13 O ? ? ? ? 7.3838 1.6637 bmse000271 1 O14 O ? ? ? ? 15.9294 -4.3486 bmse000271 1 O15 O ? ? ? ? 13.5835 -3.2567 bmse000271 1 O16 O ? ? ? ? 11.0854 -0.1525 bmse000271 1 O17 O ? ? ? ? 13.5317 -0.0286 bmse000271 1 O18 O ? ? ? ? 14.8357 -1.2811 bmse000271 1 O19 O ? ? ? ? 8.4173 4.0992 bmse000271 1 O20 O ? ? ? ? 5.8470 6.4216 bmse000271 1 N21 N ? ? ? ? 6.7691 3.5669 bmse000271 1 N22 N ? ? ? ? 4.1988 5.8893 bmse000271 1 N23 N ? ? ? ? 12.0469 -7.8220 bmse000271 1 N24 N ? ? ? ? 13.8592 -5.0173 bmse000271 1 N25 N ? ? ? ? 13.8592 -6.6267 bmse000271 1 N26 N ? ? ? ? 11.1809 -6.3220 bmse000271 1 N27 N ? ? ? ? 12.0469 -4.8220 bmse000271 1 C28 C ? ? ? ? 9.0320 2.1961 bmse000271 1 C29 C ? ? ? ? 8.0542 2.4057 bmse000271 1 C30 C ? ? ? ? 2.9136 7.0504 bmse000271 1 C31 C ? ? ? ? 10.0098 1.9865 bmse000271 1 C32 C ? ? ? ? 3.8914 6.8408 bmse000271 1 C33 C ? ? ? ? 6.4617 4.5185 bmse000271 1 C34 C ? ? ? ? 13.8653 -1.4971 bmse000271 1 C35 C ? ? ? ? 5.4839 4.7281 bmse000271 1 C36 C ? ? ? ? 8.8224 1.2183 bmse000271 1 C37 C ? ? ? ? 9.2416 3.1739 bmse000271 1 C38 C ? ? ? ? 14.1698 -4.0667 bmse000271 1 C39 C ? ? ? ? 14.1726 -2.4487 bmse000271 1 C40 C ? ? ? ? 15.1214 -3.7594 bmse000271 1 C41 C ? ? ? ? 15.1232 -2.7594 bmse000271 1 C42 C ? ? ? ? 7.7469 3.3573 bmse000271 1 C43 C ? ? ? ? 5.1765 5.6796 bmse000271 1 C44 C ? ? ? ? 12.0469 -6.8220 bmse000271 1 C45 C ? ? ? ? 12.9130 -5.3220 bmse000271 1 C46 C ? ? ? ? 12.9130 -6.3220 bmse000271 1 C47 C ? ? ? ? 14.4428 -5.8220 bmse000271 1 C48 C ? ? ? ? 11.1809 -5.3220 bmse000271 1 H49 H ? ? ? ? 2.0000 8.1320 bmse000271 1 H50 H ? ? ? ? 12.0945 1.9936 bmse000271 1 H51 H ? ? ? ? 11.4986 -1.2495 bmse000271 1 H52 H ? ? ? ? 17.1886 -1.5777 bmse000271 1 H53 H ? ? ? ? 16.2298 0.1800 bmse000271 1 H54 H ? ? ? ? 6.7776 1.7936 bmse000271 1 H55 H ? ? ? ? 16.4963 -4.0974 bmse000271 1 H56 H ? ? ? ? 6.3534 3.1068 bmse000271 1 H57 H ? ? ? ? 3.7831 5.4292 bmse000271 1 H58 H ? ? ? ? 11.5100 -8.1320 bmse000271 1 H59 H ? ? ? ? 12.5839 -8.1320 bmse000271 1 H60 H ? ? ? ? 8.2448 1.8157 bmse000271 1 H61 H ? ? ? ? 2.2995 6.9652 bmse000271 1 H62 H ? ? ? ? 2.8909 6.4309 bmse000271 1 H63 H ? ? ? ? 10.0325 2.6060 bmse000271 1 H64 H ? ? ? ? 10.6239 2.0717 bmse000271 1 H65 H ? ? ? ? 3.9141 7.4604 bmse000271 1 H66 H ? ? ? ? 4.5055 6.9261 bmse000271 1 H67 H ? ? ? ? 6.4844 5.1380 bmse000271 1 H68 H ? ? ? ? 7.0758 4.6037 bmse000271 1 H69 H ? ? ? ? 14.4794 -1.4119 bmse000271 1 H70 H ? ? ? ? 13.8880 -0.8775 bmse000271 1 H71 H ? ? ? ? 5.4612 4.1085 bmse000271 1 H72 H ? ? ? ? 4.8698 4.6428 bmse000271 1 H73 H ? ? ? ? 9.8478 3.0439 bmse000271 1 H74 H ? ? ? ? 9.4286 1.0883 bmse000271 1 H75 H ? ? ? ? 8.6925 0.6121 bmse000271 1 H76 H ? ? ? ? 8.2162 1.3482 bmse000271 1 H77 H ? ? ? ? 8.6354 3.3038 bmse000271 1 H78 H ? ? ? ? 9.3716 3.7801 bmse000271 1 H79 H ? ? ? ? 14.6075 -4.5059 bmse000271 1 H80 H ? ? ? ? 13.5604 -2.3507 bmse000271 1 H81 H ? ? ? ? 15.0234 -4.3716 bmse000271 1 H82 H ? ? ? ? 15.6751 -3.0418 bmse000271 1 H83 H ? ? ? ? 15.0628 -5.8220 bmse000271 1 H84 H ? ? ? ? 10.6440 -5.0120 bmse000271 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S1 S1 BMRB bmse000271 1 P2 P2 BMRB bmse000271 1 P3 P3 BMRB bmse000271 1 P4 P4 BMRB bmse000271 1 O5 O5 BMRB bmse000271 1 O6 O6 BMRB bmse000271 1 O7 O7 BMRB bmse000271 1 O8 O8 BMRB bmse000271 1 O9 O9 BMRB bmse000271 1 O10 O10 BMRB bmse000271 1 O11 O11 BMRB bmse000271 1 O12 O12 BMRB bmse000271 1 O13 O13 BMRB bmse000271 1 O14 O14 BMRB bmse000271 1 O15 O15 BMRB bmse000271 1 O16 O16 BMRB bmse000271 1 O17 O17 BMRB bmse000271 1 O18 O18 BMRB bmse000271 1 O19 O19 BMRB bmse000271 1 O20 O20 BMRB bmse000271 1 N21 N21 BMRB bmse000271 1 N22 N22 BMRB bmse000271 1 N23 N23 BMRB bmse000271 1 N24 N24 BMRB bmse000271 1 N25 N25 BMRB bmse000271 1 N26 N26 BMRB bmse000271 1 N27 N27 BMRB bmse000271 1 C28 C28 BMRB bmse000271 1 C29 C29 BMRB bmse000271 1 C30 C30 BMRB bmse000271 1 C31 C31 BMRB bmse000271 1 C32 C32 BMRB bmse000271 1 C33 C33 BMRB bmse000271 1 C34 C34 BMRB bmse000271 1 C35 C35 BMRB bmse000271 1 C36 C36 BMRB bmse000271 1 C37 C37 BMRB bmse000271 1 C38 C38 BMRB bmse000271 1 C39 C39 BMRB bmse000271 1 C40 C40 BMRB bmse000271 1 C41 C41 BMRB bmse000271 1 C42 C42 BMRB bmse000271 1 C43 C43 BMRB bmse000271 1 C44 C44 BMRB bmse000271 1 C45 C45 BMRB bmse000271 1 C46 C46 BMRB bmse000271 1 C47 C47 BMRB bmse000271 1 C48 C48 BMRB bmse000271 1 H49 H49 BMRB bmse000271 1 H50 H50 BMRB bmse000271 1 H51 H51 BMRB bmse000271 1 H52 H52 BMRB bmse000271 1 H53 H53 BMRB bmse000271 1 H54 H54 BMRB bmse000271 1 H55 H55 BMRB bmse000271 1 H56 H56 BMRB bmse000271 1 H57 H57 BMRB bmse000271 1 H58 H58 BMRB bmse000271 1 H59 H59 BMRB bmse000271 1 H60 H60 BMRB bmse000271 1 H61 H61 BMRB bmse000271 1 H62 H62 BMRB bmse000271 1 H63 H63 BMRB bmse000271 1 H64 H64 BMRB bmse000271 1 H65 H65 BMRB bmse000271 1 H66 H66 BMRB bmse000271 1 H67 H67 BMRB bmse000271 1 H68 H68 BMRB bmse000271 1 H69 H69 BMRB bmse000271 1 H70 H70 BMRB bmse000271 1 H71 H71 BMRB bmse000271 1 H72 H72 BMRB bmse000271 1 H73 H73 BMRB bmse000271 1 H74 H74 BMRB bmse000271 1 H75 H75 BMRB bmse000271 1 H76 H76 BMRB bmse000271 1 H77 H77 BMRB bmse000271 1 H78 H78 BMRB bmse000271 1 H79 H79 BMRB bmse000271 1 H80 H80 BMRB bmse000271 1 H81 H81 BMRB bmse000271 1 H82 H82 BMRB bmse000271 1 H83 H83 BMRB bmse000271 1 H84 H84 BMRB bmse000271 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING S1 C30 ? bmse000271 1 2 covalent SING S1 H49 ? bmse000271 1 3 covalent SING P2 O5 ? bmse000271 1 4 covalent SING P2 O6 ? bmse000271 1 5 covalent SING P2 O9 ? bmse000271 1 6 covalent DOUB P2 O16 ? bmse000271 1 7 covalent SING P3 O5 ? bmse000271 1 8 covalent SING P3 O7 ? bmse000271 1 9 covalent SING P3 O10 ? bmse000271 1 10 covalent DOUB P3 O17 ? bmse000271 1 11 covalent SING P4 O8 ? bmse000271 1 12 covalent SING P4 O11 ? bmse000271 1 13 covalent SING P4 O12 ? bmse000271 1 14 covalent DOUB P4 O18 ? bmse000271 1 15 covalent SING O6 C31 ? bmse000271 1 16 covalent SING O7 C34 ? bmse000271 1 17 covalent SING C41 O8 ? bmse000271 1 18 covalent SING O9 H50 ? bmse000271 1 19 covalent SING O10 H51 ? bmse000271 1 20 covalent SING O11 H52 ? bmse000271 1 21 covalent SING O12 H53 ? bmse000271 1 22 covalent SING O13 C29 ? bmse000271 1 23 covalent SING O13 H54 ? bmse000271 1 24 covalent SING C40 O14 ? bmse000271 1 25 covalent SING O14 H55 ? bmse000271 1 26 covalent SING O15 C38 ? bmse000271 1 27 covalent SING O15 C39 ? bmse000271 1 28 covalent DOUB O19 C42 ? bmse000271 1 29 covalent DOUB O20 C43 ? bmse000271 1 30 covalent SING N21 C33 ? bmse000271 1 31 covalent SING N21 C42 ? bmse000271 1 32 covalent SING N21 H56 ? bmse000271 1 33 covalent SING N22 C32 ? bmse000271 1 34 covalent SING N22 C43 ? bmse000271 1 35 covalent SING N22 H57 ? bmse000271 1 36 covalent SING N23 C44 ? bmse000271 1 37 covalent SING N23 H58 ? bmse000271 1 38 covalent SING N23 H59 ? bmse000271 1 39 covalent SING C38 N24 ? bmse000271 1 40 covalent SING N24 C45 ? bmse000271 1 41 covalent SING N24 C47 ? bmse000271 1 42 covalent SING N25 C46 ? bmse000271 1 43 covalent DOUB N25 C47 ? bmse000271 1 44 covalent SING N26 C44 ? bmse000271 1 45 covalent DOUB N26 C48 ? bmse000271 1 46 covalent DOUB N27 C45 ? bmse000271 1 47 covalent SING N27 C48 ? bmse000271 1 48 covalent SING C28 C29 ? bmse000271 1 49 covalent SING C28 C31 ? bmse000271 1 50 covalent SING C28 C36 ? bmse000271 1 51 covalent SING C28 C37 ? bmse000271 1 52 covalent SING C29 C42 ? bmse000271 1 53 covalent SING C29 H60 ? bmse000271 1 54 covalent SING C30 C32 ? bmse000271 1 55 covalent SING C30 H61 ? bmse000271 1 56 covalent SING C30 H62 ? bmse000271 1 57 covalent SING C31 H63 ? bmse000271 1 58 covalent SING C31 H64 ? bmse000271 1 59 covalent SING C32 H65 ? bmse000271 1 60 covalent SING C32 H66 ? bmse000271 1 61 covalent SING C33 C35 ? bmse000271 1 62 covalent SING C33 H67 ? bmse000271 1 63 covalent SING C33 H68 ? bmse000271 1 64 covalent SING C39 C34 ? bmse000271 1 65 covalent SING C34 H69 ? bmse000271 1 66 covalent SING C34 H70 ? bmse000271 1 67 covalent SING C35 C43 ? bmse000271 1 68 covalent SING C35 H71 ? bmse000271 1 69 covalent SING C35 H72 ? bmse000271 1 70 covalent SING C36 H74 ? bmse000271 1 71 covalent SING C36 H75 ? bmse000271 1 72 covalent SING C36 H76 ? bmse000271 1 73 covalent SING C37 H73 ? bmse000271 1 74 covalent SING C37 H77 ? bmse000271 1 75 covalent SING C37 H78 ? bmse000271 1 76 covalent SING C38 C40 ? bmse000271 1 77 covalent SING C38 H79 ? bmse000271 1 78 covalent SING C39 C41 ? bmse000271 1 79 covalent SING C39 H80 ? bmse000271 1 80 covalent SING C40 C41 ? bmse000271 1 81 covalent SING C40 H81 ? bmse000271 1 82 covalent SING C41 H82 ? bmse000271 1 83 covalent DOUB C44 C46 ? bmse000271 1 84 covalent SING C45 C46 ? bmse000271 1 85 covalent SING C47 H83 ? bmse000271 1 86 covalent SING C48 H84 ? bmse000271 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165076 sid ? CoA ? "matching entry" ? bmse000271 1 no PubChem 149812 sid ? CoA ? "matching entry" ? bmse000271 1 no PubChem 3312 sid ? CoA ? "matching entry" ? bmse000271 1 no PubChem 6816 cid ? CoA ? "matching entry" ? bmse000271 1 no KEGG C00010 "compound ID" ? CoA ? "matching entry" ? bmse000271 1 no ChemIDplus 000085610 ? ? CoA ? "matching entry" ? bmse000271 1 no "CAS Registry" 4151-41-1 "registry number" ? CoA ? "matching entry" ? bmse000271 1 no "CAS Registry" 16541-21-2 "registry number" ? CoA ? "matching entry" ? bmse000271 1 no "CAS Registry" 85-61-0 "registry number" ? CoA ? "matching entry" ? bmse000271 1 no "CAS Registry" 153-46-8 "registry number" ? CoA ? "matching entry" ? bmse000271 1 no EINECS 201-619-0 ? ? CoA ? "matching entry" ? bmse000271 1 no PDB COA "Chemical Component" ? CoA ? "matching entry" ? bmse000271 1 no PDB COZ "Chemical Component" ? CoA ? "matching entry" ? bmse000271 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 bmse000271 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000271 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CoA "natural abundance" 1 $CoA ? Solute Saturated ? ? mM ? Sigma CoA C-4282 bmse000271 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000271 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000271 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000271 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000271 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000271 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000271 1 temperature 298 ? K bmse000271 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000271 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000271 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000271 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000271 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000271 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000271 2 Processing bmse000271 2 "Data analysis" bmse000271 2 "Peak picking" bmse000271 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000271 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000271 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000271 3 "Peak picking" bmse000271 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000271 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000271 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000271 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000271 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000271 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000271 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000271 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000271 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/CoA/nmr/bmse000271/1H/* "Time-domain (raw spectral data)" ? bmse000271 1 1 standards/CoA/nmr/bmse000271/peak_lists/1H.list "Peak lists" ? bmse000271 1 1 standards/CoA/nmr/bmse000271/spectra_png/1H.png "Spectral image" ? bmse000271 1 2 standards/CoA/nmr/bmse000271/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000271 1 2 standards/CoA/nmr/bmse000271/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000271 1 3 standards/CoA/nmr/bmse000271/13C/* "Time-domain (raw spectral data)" ? bmse000271 1 4 standards/CoA/nmr/bmse000271/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000271 1 4 standards/CoA/nmr/bmse000271/peak_lists/DEPT_90.list "Peak lists" ? bmse000271 1 4 standards/CoA/nmr/bmse000271/spectra_png/DEPT_90.png "Spectral image" ? bmse000271 1 5 standards/CoA/nmr/bmse000271/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000271 1 5 standards/CoA/nmr/bmse000271/peak_lists/DEPT_135.list "Peak lists" ? bmse000271 1 5 standards/CoA/nmr/bmse000271/spectra_png/DEPT_135.png "Spectral image" ? bmse000271 1 6 standards/CoA/nmr/bmse000271/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000271 1 6 standards/CoA/nmr/bmse000271/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000271 1 6 standards/CoA/nmr/bmse000271/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000271 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000271 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000271 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000271 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000271 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000271 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000271 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000271 1 2 ? ? bmse000271 1 3 ? ? bmse000271 1 4 ? ? bmse000271 1 5 ? ? bmse000271 1 6 ? ? bmse000271 1 7 ? ? bmse000271 1 8 ? ? bmse000271 1 9 ? ? bmse000271 1 10 ? ? bmse000271 1 11 ? ? bmse000271 1 12 ? ? bmse000271 1 13 ? ? bmse000271 1 14 ? ? bmse000271 1 15 ? ? bmse000271 1 16 ? ? bmse000271 1 17 ? ? bmse000271 1 18 ? ? bmse000271 1 19 ? ? bmse000271 1 20 ? ? bmse000271 1 21 ? ? bmse000271 1 22 ? ? bmse000271 1 23 ? ? bmse000271 1 24 ? ? bmse000271 1 25 ? ? bmse000271 1 26 ? ? bmse000271 1 27 ? ? bmse000271 1 28 ? ? bmse000271 1 29 ? ? bmse000271 1 30 ? ? bmse000271 1 31 ? ? bmse000271 1 32 ? ? bmse000271 1 33 ? ? bmse000271 1 34 ? ? bmse000271 1 35 ? ? bmse000271 1 36 ? ? bmse000271 1 37 ? ? bmse000271 1 38 ? ? bmse000271 1 39 ? ? bmse000271 1 40 ? ? bmse000271 1 41 ? ? bmse000271 1 42 ? ? bmse000271 1 43 ? ? bmse000271 1 44 ? ? bmse000271 1 45 ? ? bmse000271 1 46 ? ? bmse000271 1 47 ? ? bmse000271 1 48 ? ? bmse000271 1 49 ? ? bmse000271 1 50 ? ? bmse000271 1 51 ? ? bmse000271 1 52 ? ? bmse000271 1 53 ? ? bmse000271 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3.22 ? Height bmse000271 1 2 5.41 ? Height bmse000271 1 3 0.70 ? Height bmse000271 1 4 3.96 ? Height bmse000271 1 5 2.35 ? Height bmse000271 1 6 3.77 ? Height bmse000271 1 7 4.15 ? Height bmse000271 1 8 4.15 ? Height bmse000271 1 9 3.72 ? Height bmse000271 1 10 2.56 ? Height bmse000271 1 11 1.32 ? Height bmse000271 1 12 0.56 ? Height bmse000271 1 13 3.37 ? Height bmse000271 1 14 2.53 ? Height bmse000271 1 15 0.72 ? Height bmse000271 1 16 1.76 ? Height bmse000271 1 17 5.35 ? Height bmse000271 1 18 1.12 ? Height bmse000271 1 19 1.22 ? Height bmse000271 1 20 1.37 ? Height bmse000271 1 21 1.16 ? Height bmse000271 1 22 0.63 ? Height bmse000271 1 23 2.34 ? Height bmse000271 1 24 2.55 ? Height bmse000271 1 25 2.20 ? Height bmse000271 1 26 3.97 ? Height bmse000271 1 27 2.72 ? Height bmse000271 1 28 1.33 ? Height bmse000271 1 29 2.23 ? Height bmse000271 1 30 1.18 ? Height bmse000271 1 31 2.18 ? Height bmse000271 1 32 4.45 ? Height bmse000271 1 33 2.34 ? Height bmse000271 1 34 1.34 ? Height bmse000271 1 35 2.58 ? Height bmse000271 1 36 1.41 ? Height bmse000271 1 37 2.58 ? Height bmse000271 1 38 4.92 ? Height bmse000271 1 39 2.29 ? Height bmse000271 1 40 1.05 ? Height bmse000271 1 41 1.90 ? Height bmse000271 1 42 1.18 ? Height bmse000271 1 43 2.11 ? Height bmse000271 1 44 3.82 ? Height bmse000271 1 45 2.11 ? Height bmse000271 1 46 1.37 ? Height bmse000271 1 47 1.70 ? Height bmse000271 1 48 1.51 ? Height bmse000271 1 49 5.80 ? Height bmse000271 1 50 10.97 ? Height bmse000271 1 51 6.00 ? Height bmse000271 1 52 12.50 ? Height bmse000271 1 53 1.14 ? Height bmse000271 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.6103 ? ? ? ? bmse000271 1 2 1 8.5480 ? ? ? ? bmse000271 1 3 1 8.5327 ? ? ? ? bmse000271 1 4 1 8.2551 ? ? ? ? bmse000271 1 5 1 8.2443 ? ? ? ? bmse000271 1 6 1 6.1736 ? ? ? ? bmse000271 1 7 1 6.1563 ? ? ? ? bmse000271 1 8 1 4.7750 ? ? ? ? bmse000271 1 9 1 4.7563 ? ? ? ? bmse000271 1 10 1 4.5676 ? ? ? ? bmse000271 1 11 1 4.5326 ? ? ? ? bmse000271 1 12 1 4.5069 ? ? ? ? bmse000271 1 13 1 4.2226 ? ? ? ? bmse000271 1 14 1 4.1004 ? ? ? ? bmse000271 1 15 1 4.0694 ? ? ? ? bmse000271 1 16 1 4.0304 ? ? ? ? bmse000271 1 17 1 3.9938 ? ? ? ? bmse000271 1 18 1 3.8150 ? ? ? ? bmse000271 1 19 1 3.8027 ? ? ? ? bmse000271 1 20 1 3.7907 ? ? ? ? bmse000271 1 21 1 3.7780 ? ? ? ? bmse000271 1 22 1 3.7432 ? ? ? ? bmse000271 1 23 1 3.5316 ? ? ? ? bmse000271 1 24 1 3.5177 ? ? ? ? bmse000271 1 25 1 3.4710 ? ? ? ? bmse000271 1 26 1 3.4546 ? ? ? ? bmse000271 1 27 1 3.4382 ? ? ? ? bmse000271 1 28 1 3.3736 ? ? ? ? bmse000271 1 29 1 3.3572 ? ? ? ? bmse000271 1 30 1 3.3407 ? ? ? ? bmse000271 1 31 1 3.3203 ? ? ? ? bmse000271 1 32 1 3.3037 ? ? ? ? bmse000271 1 33 1 3.2873 ? ? ? ? bmse000271 1 34 1 2.6571 ? ? ? ? bmse000271 1 35 1 2.6407 ? ? ? ? bmse000271 1 36 1 2.6239 ? ? ? ? bmse000271 1 37 1 2.6130 ? ? ? ? bmse000271 1 38 1 2.5965 ? ? ? ? bmse000271 1 39 1 2.5799 ? ? ? ? bmse000271 1 40 1 2.5271 ? ? ? ? bmse000271 1 41 1 2.5108 ? ? ? ? bmse000271 1 42 1 2.4950 ? ? ? ? bmse000271 1 43 1 2.4700 ? ? ? ? bmse000271 1 44 1 2.4537 ? ? ? ? bmse000271 1 45 1 2.4375 ? ? ? ? bmse000271 1 46 1 1.1832 ? ? ? ? bmse000271 1 47 1 1.0259 ? ? ? ? bmse000271 1 48 1 1.0120 ? ? ? ? bmse000271 1 49 1 0.9799 ? ? ? ? bmse000271 1 50 1 0.8502 ? ? ? ? bmse000271 1 51 1 0.8341 ? ? ? ? bmse000271 1 52 1 0.7217 ? ? ? ? bmse000271 1 53 1 0.6971 ? ? ? ? bmse000271 1 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 bmse000271 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000271 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000271 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000271 4 2 ? ? bmse000271 4 3 ? ? bmse000271 4 4 ? ? bmse000271 4 5 ? ? bmse000271 4 6 ? ? bmse000271 4 7 ? ? bmse000271 4 8 ? ? bmse000271 4 9 ? ? bmse000271 4 10 ? ? bmse000271 4 11 ? ? bmse000271 4 12 ? ? bmse000271 4 13 ? ? bmse000271 4 14 ? ? bmse000271 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.97 ? Height bmse000271 4 2 1.98 ? Height bmse000271 4 3 1.23 ? Height bmse000271 4 4 1.85 ? Height bmse000271 4 5 3.64 ? Height bmse000271 4 6 5.71 ? Height bmse000271 4 7 2.01 ? Height bmse000271 4 8 2.39 ? Height bmse000271 4 9 2.31 ? Height bmse000271 4 10 3.61 ? Height bmse000271 4 11 3.28 ? Height bmse000271 4 12 6.51 ? Height bmse000271 4 13 5.70 ? Height bmse000271 4 14 3.59 ? Height bmse000271 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.6681 ? ? ? ? bmse000271 4 2 1 155.5791 ? ? ? ? bmse000271 4 3 1 142.9397 ? ? ? ? bmse000271 4 4 1 142.6283 ? ? ? ? bmse000271 4 5 1 89.3919 ? ? ? ? bmse000271 4 6 1 89.1940 ? ? ? ? bmse000271 4 7 1 86.8008 ? ? ? ? bmse000271 4 8 1 77.5446 ? ? ? ? bmse000271 4 9 1 77.1876 ? ? ? ? bmse000271 4 10 1 76.9970 ? ? ? ? bmse000271 4 11 1 76.9624 ? ? ? ? bmse000271 4 12 1 76.7845 ? ? ? ? bmse000271 4 13 1 76.4256 ? ? ? ? bmse000271 4 14 1 76.3807 ? ? ? ? bmse000271 4 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 bmse000271 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000271 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000271 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000271 5 2 ? ? bmse000271 5 3 ? ? bmse000271 5 4 ? ? bmse000271 5 5 ? ? bmse000271 5 6 ? ? bmse000271 5 7 ? ? bmse000271 5 8 ? ? bmse000271 5 9 ? ? bmse000271 5 10 ? ? bmse000271 5 11 ? ? bmse000271 5 12 ? ? bmse000271 5 13 ? ? bmse000271 5 14 ? ? bmse000271 5 15 ? ? bmse000271 5 16 ? ? bmse000271 5 17 ? ? bmse000271 5 18 ? ? bmse000271 5 19 ? ? bmse000271 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 4.43 ? Height bmse000271 5 2 2.66 ? Height bmse000271 5 3 1.70 ? Height bmse000271 5 4 2.41 ? Height bmse000271 5 5 4.88 ? Height bmse000271 5 6 8.13 ? Height bmse000271 5 7 1.81 ? Height bmse000271 5 8 2.44 ? Height bmse000271 5 9 2.99 ? Height bmse000271 5 10 3.43 ? Height bmse000271 5 11 5.43 ? Height bmse000271 5 12 8.50 ? Height bmse000271 5 13 8.05 ? Height bmse000271 5 14 5.37 ? Height bmse000271 5 15 -4.16 ? Height bmse000271 5 16 -4.44 ? Height bmse000271 5 17 -4.77 ? Height bmse000271 5 18 -3.13 ? Height bmse000271 5 19 -3.10 ? Height bmse000271 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.6692 ? positive ? ? ? ? bmse000271 5 2 1 155.5796 ? positive ? ? ? ? bmse000271 5 3 1 142.9375 ? positive ? ? ? ? bmse000271 5 4 1 142.6276 ? positive ? ? ? ? bmse000271 5 5 1 89.3911 ? positive ? ? ? ? bmse000271 5 6 1 89.1957 ? positive ? ? ? ? bmse000271 5 7 1 87.3600 ? positive ? ? ? ? bmse000271 5 8 1 86.7634 ? positive ? ? ? ? bmse000271 5 9 1 77.5454 ? positive ? ? ? ? bmse000271 5 10 1 77.2204 ? positive ? ? ? ? bmse000271 5 11 1 76.9967 ? positive ? ? ? ? bmse000271 5 12 1 76.7842 ? positive ? ? ? ? bmse000271 5 13 1 76.4250 ? positive ? ? ? ? bmse000271 5 14 1 76.3813 ? positive ? ? ? ? bmse000271 5 15 1 74.5576 ? negative ? ? ? ? bmse000271 5 16 1 68.4741 ? negative ? ? ? ? bmse000271 5 17 1 68.4227 ? negative ? ? ? ? bmse000271 5 18 1 66.6727 ? negative ? ? ? ? bmse000271 5 19 1 66.6266 ? negative ? ? ? ? bmse000271 5 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 bmse000271 _Spectral_peak_list.ID 6 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000271 6 2 C 13 "Full C" ? 15094.3396226415 ? ? bmse000271 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000271 6 3 $software_3 ? ? bmse000271 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000271 6 2 ? ? bmse000271 6 3 ? ? bmse000271 6 4 ? ? bmse000271 6 5 ? ? bmse000271 6 6 ? ? bmse000271 6 7 ? ? bmse000271 6 8 ? ? bmse000271 6 9 ? ? bmse000271 6 10 ? ? bmse000271 6 11 ? ? bmse000271 6 12 ? ? bmse000271 6 13 ? ? bmse000271 6 14 ? ? bmse000271 6 15 ? ? bmse000271 6 16 ? ? bmse000271 6 17 ? ? bmse000271 6 18 ? ? bmse000271 6 19 ? ? bmse000271 6 20 ? ? bmse000271 6 21 ? ? bmse000271 6 22 ? ? bmse000271 6 23 ? ? bmse000271 6 24 ? ? bmse000271 6 25 ? ? bmse000271 6 26 ? ? bmse000271 6 27 ? ? bmse000271 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.308324e+08 ? Height bmse000271 6 1 7.960019e+08 ? Volume bmse000271 6 2 2.621932e+08 ? Height bmse000271 6 2 1.482830e+09 ? Volume bmse000271 6 3 2.986126e+08 ? Height bmse000271 6 3 2.050898e+09 ? Volume bmse000271 6 4 4.904818e+07 ? Height bmse000271 6 4 2.435910e+08 ? Volume bmse000271 6 5 7.517583e+08 ? Height bmse000271 6 5 6.673537e+09 ? Volume bmse000271 6 6 4.168984e+07 ? Height bmse000271 6 6 7.693830e+07 ? Volume bmse000271 6 7 8.234625e+08 ? Height bmse000271 6 7 7.607511e+09 ? Volume bmse000271 6 8 5.536473e+08 ? Height bmse000271 6 8 8.830866e+09 ? Volume bmse000271 6 9 6.975477e+07 ? Height bmse000271 6 9 3.722367e+08 ? Volume bmse000271 6 10 4.315823e+07 ? Height bmse000271 6 10 8.040984e+07 ? Volume bmse000271 6 11 7.432285e+08 ? Height bmse000271 6 11 9.853469e+09 ? Volume bmse000271 6 12 7.732781e+08 ? Height bmse000271 6 12 6.957691e+09 ? Volume bmse000271 6 13 3.949402e+08 ? Height bmse000271 6 13 3.696014e+09 ? Volume bmse000271 6 14 1.431994e+08 ? Height bmse000271 6 14 7.028790e+08 ? Volume bmse000271 6 15 4.154777e+07 ? Height bmse000271 6 15 7.707037e+07 ? Volume bmse000271 6 16 8.171368e+08 ? Height bmse000271 6 16 9.057976e+09 ? Volume bmse000271 6 17 4.295284e+08 ? Height bmse000271 6 17 2.619026e+09 ? Volume bmse000271 6 18 5.700104e+07 ? Height bmse000271 6 18 1.749339e+08 ? Volume bmse000271 6 19 4.067716e+08 ? Height bmse000271 6 19 4.480916e+09 ? Volume bmse000271 6 20 1.121382e+09 ? Height bmse000271 6 20 7.283452e+09 ? Volume bmse000271 6 21 2.759998e+08 ? Height bmse000271 6 21 5.323325e+09 ? Volume bmse000271 6 22 8.175174e+07 ? Height bmse000271 6 22 1.734682e+09 ? Volume bmse000271 6 23 1.132169e+08 ? Height bmse000271 6 23 1.734682e+09 ? Volume bmse000271 6 24 5.230232e+07 ? Height bmse000271 6 24 9.114809e+07 ? Volume bmse000271 6 25 2.875399e+08 ? Height bmse000271 6 25 5.641863e+09 ? Volume bmse000271 6 26 1.087407e+08 ? Height bmse000271 6 26 1.904650e+09 ? Volume bmse000271 6 27 1.102468e+08 ? Height bmse000271 6 27 1.781319e+09 ? Volume bmse000271 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 142.929 ? ? 2.604 ? bmse000271 6 1 2 8.615 ? ? 2.724 ? bmse000271 6 2 1 142.613 ? ? 2.178 ? bmse000271 6 2 2 8.553 ? ? 3.099 ? bmse000271 6 3 1 155.630 ? ? 2.266 ? bmse000271 6 3 2 8.257 ? ? 3.866 ? bmse000271 6 4 1 155.541 ? ? 2.792 ? bmse000271 6 4 2 8.221 ? ? 3.607 ? bmse000271 6 5 1 89.263 ? ? 2.494 ? bmse000271 6 5 2 6.177 ? ? 3.179 ? bmse000271 6 6 1 77.061 ? ? 2.863 ? bmse000271 6 6 2 6.172 ? ? 2.305 ? bmse000271 6 7 1 89.266 ? ? 2.457 ? bmse000271 6 7 2 6.162 ? ? 3.376 ? bmse000271 6 8 1 77.012 ? ? 2.358 ? bmse000271 6 8 2 4.825 ? ? 5.161 ? bmse000271 6 9 1 77.017 ? ? 2.772 ? bmse000271 6 9 2 4.778 ? ? 2.814 ? bmse000271 6 10 1 76.997 ? ? 2.585 ? bmse000271 6 10 2 4.756 ? ? 3.262 ? bmse000271 6 11 1 76.419 ? ? 2.172 ? bmse000271 6 11 2 4.761 ? ? 5.252 ? bmse000271 6 12 1 86.780 ? ? 2.228 ? bmse000271 6 12 2 4.572 ? ? 4.086 ? bmse000271 6 13 1 87.294 ? ? 2.525 ? bmse000271 6 13 2 4.537 ? ? 3.701 ? bmse000271 6 14 1 85.430 ? ? 2.351 ? bmse000271 6 14 2 4.511 ? ? 3.088 ? bmse000271 6 15 1 78.243 ? ? 2.854 ? bmse000271 6 15 2 4.379 ? ? 2.497 ? bmse000271 6 16 1 68.465 ? ? 2.145 ? bmse000271 6 16 2 4.228 ? ? 5.160 ? bmse000271 6 17 1 77.541 ? ? 2.319 ? bmse000271 6 17 2 4.105 ? ? 3.086 ? bmse000271 6 18 1 79.111 ? ? 2.760 ? bmse000271 6 18 2 4.079 ? ? 2.723 ? bmse000271 6 19 1 66.655 ? ? 2.589 ? bmse000271 6 19 2 4.039 ? ? 4.265 ? bmse000271 6 20 1 76.788 ? ? 2.334 ? bmse000271 6 20 2 4.000 ? ? 3.171 ? bmse000271 6 21 1 74.539 ? ? 2.338 ? bmse000271 6 21 2 3.799 ? ? 7.685 ? bmse000271 6 22 1 73.311 ? ? 2.253 ? bmse000271 6 22 2 3.756 ? ? 8.751 ? bmse000271 6 23 1 73.316 ? ? 2.283 ? bmse000271 6 23 2 3.745 ? ? 5.164 ? bmse000271 6 24 1 72.323 ? ? 2.813 ? bmse000271 6 24 2 3.709 ? ? 2.472 ? bmse000271 6 25 1 74.540 ? ? 2.358 ? bmse000271 6 25 2 3.538 ? ? 10.358 ? bmse000271 6 26 1 73.312 ? ? 2.275 ? bmse000271 6 26 2 3.430 ? ? 8.007 ? bmse000271 6 27 1 73.323 ? ? 2.015 ? bmse000271 6 27 2 3.410 ? ? 6.880 ? bmse000271 6 stop_ save_