data_bmse000206 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000206 _Entry.Title caffeine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name caffeine 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 ? ? bmse000206 2 Ian Lewis ? ? bmse000206 3 Gareth Westler ? ? bmse000206 4 Mark Anderson E. ? bmse000206 5 John Markley L. ? bmse000206 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 bmse000206 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000206 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 5 bmse000206 "1H chemical shifts" 10 bmse000206 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000206 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000206 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000206 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000206 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000206 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000206 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000206 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000206 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000206 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000206 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000206 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000206 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000206 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000206 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000206 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000206 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000206 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000206 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165022 to database loop" bmse000206 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000206 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000206 _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. ? bmse000206 1 2 T. Barrett T. ? ? bmse000206 1 3 D. Benson D. A. ? bmse000206 1 4 S. Bryant S. H. ? bmse000206 1 5 K. Canese K. ? ? bmse000206 1 6 V. Chetvenin V. ? ? bmse000206 1 7 D. Church D. M. ? bmse000206 1 8 M. DiCuccio M. ? ? bmse000206 1 9 R. Edgar R. ? ? bmse000206 1 10 S. Federhen S. ? ? bmse000206 1 11 L. Geer L. Y. ? bmse000206 1 12 W. Helmberg W. ? ? bmse000206 1 13 Y. Kapustin Y. ? ? bmse000206 1 14 D. Kenton D. L. ? bmse000206 1 15 O. Khovayko O. ? ? bmse000206 1 16 D. Lipman D. J. ? bmse000206 1 17 T. Madden T. L. ? bmse000206 1 18 D. Maglott D. R. ? bmse000206 1 19 J. Ostell J. ? ? bmse000206 1 20 K. Pruitt K. D. ? bmse000206 1 21 G. Schuler G. D. ? bmse000206 1 22 L. Schriml L. M. ? bmse000206 1 23 E. Sequeira E. ? ? bmse000206 1 24 S. Sherry S. T. ? bmse000206 1 25 K. Sirotkin K. ? ? bmse000206 1 26 A. Souvorov A. ? ? bmse000206 1 27 G. Starchenko G. ? ? bmse000206 1 28 T. Suzek T. O. ? bmse000206 1 29 R. Tatusov R. ? ? bmse000206 1 30 T. Tatusova T. A. ? bmse000206 1 31 L. Bagner L. ? ? bmse000206 1 32 E. Yaschenko E. ? ? bmse000206 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000206 _Assembly.ID 1 _Assembly.Name Caffeine _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 caffeine 1 $caffeine yes native no no . . . bmse000206 1 stop_ save_ save_caffeine _Entity.Sf_category entity _Entity.Sf_framecode caffeine _Entity.Entry_ID bmse000206 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Caffeine _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 bmse000206 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 bmse000206 _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 $caffeine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000206 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 bmse000206 _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 $caffeine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000206 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000206 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Caffeine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 _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 'C8 H10 N4 O2' _Chem_comp.Formula_weight 194.1906000000 _Chem_comp.Formula_mono_iso_wt_nat 194.080375586 _Chem_comp.Formula_mono_iso_wt_13C 202.107214288 _Chem_comp.Formula_mono_iso_wt_15N 198.068515159 _Chem_comp.Formula_mono_iso_wt_13C_15N 206.0953538612 _Chem_comp.Image_file_name standards/caffeine/lit/9684.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/caffeine/lit/9684.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 Caffeine synonym bmse000206 1 Anacin synonym bmse000206 1 Dexitac synonym bmse000206 1 Vivarin synonym bmse000206 1 "Xanthine, 1,3,7-trimethyl" synonym bmse000206 1 "Kofein [Czech]" synonym bmse000206 1 "Caffeine (natural)" synonym bmse000206 1 Quick-Pep synonym bmse000206 1 Caffine synonym bmse000206 1 "Caffeine, synthetic" synonym bmse000206 1 Cafergot synonym bmse000206 1 Methyltheobromide synonym bmse000206 1 Coffeine synonym bmse000206 1 Tirend synonym bmse000206 1 Vanquish synonym bmse000206 1 Cafecon synonym bmse000206 1 Cafamil synonym bmse000206 1 "Anacin Maximum Strength" synonym bmse000206 1 Coffeinum synonym bmse000206 1 "Propoxyphene Compound 65" synonym bmse000206 1 Norgesic synonym bmse000206 1 "Caffeine [BAN:JAN]" synonym bmse000206 1 "Methylxanthine theophylline" synonym bmse000206 1 Cafeina synonym bmse000206 1 "Koffein [German]" synonym bmse000206 1 NO-Doz synonym bmse000206 1 "Hycomine Compound" synonym bmse000206 1 Alert-pep synonym bmse000206 1 "SK-65 Compound" synonym bmse000206 1 Methyltheobromine synonym bmse000206 1 Organex synonym bmse000206 1 Dasin synonym bmse000206 1 Theine synonym bmse000206 1 CAFFEINE synonym bmse000206 1 1,3,7-Trimethylxanthine synonym bmse000206 1 "Caffeina [Italian]" synonym bmse000206 1 "Refresh'N" synonym bmse000206 1 "Nix Nap" synonym bmse000206 1 "1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-" synonym bmse000206 1 "Theophylline, 7-methyl" synonym bmse000206 1 Mateina synonym bmse000206 1 "Theobromine, 1-methyl-" synonym bmse000206 1 Nodaca synonym bmse000206 1 DHCplus synonym bmse000206 1 Synalgos-DC synonym bmse000206 1 Thein synonym bmse000206 1 Koffein synonym bmse000206 1 Synalgos synonym bmse000206 1 "Midol Maximum Strength" synonym bmse000206 1 Stim synonym bmse000206 1 "Caffeine, anhydrous" synonym bmse000206 1 Caffedrine synonym bmse000206 1 "Coffein [German]" synonym bmse000206 1 "Eldiatric C" synonym bmse000206 1 Phensal synonym bmse000206 1 Guaranine synonym bmse000206 1 Wigraine synonym bmse000206 1 1,3,7-Trimethyl-2,6-dioxopurine synonym bmse000206 1 Caffein synonym bmse000206 1 Cafipel synonym bmse000206 1 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione synonym bmse000206 1 "P-A-C Analgesic Tablets" synonym bmse000206 1 "Anhydrous caffeine" synonym bmse000206 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 1,3,7-trimethylpurine-2,6-dione IUPAC bmse000206 1 1,3,7-trimethylpurine-2,6-quinone IUPAC_TRADITIONAL bmse000206 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CN1C=NC2=C1C(=O)N(C(=O)N2C)C bmse000206 1 canonical CN1C=NC2=C1C(=O)N(C(=O)N2C)C bmse000206 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 C1 C ? ? ? ? 5.8550 1.7553 bmse000206 1 C2 C ? ? ? ? 3.7321 -2.0000 bmse000206 1 C3 C ? ? ? ? 2.0000 1.0000 bmse000206 1 C4 C ? ? ? ? 6.1279 0.0000 bmse000206 1 C5 C ? ? ? ? 4.5981 0.5000 bmse000206 1 C6 C ? ? ? ? 4.5981 -0.5000 bmse000206 1 C7 C ? ? ? ? 3.7321 1.0000 bmse000206 1 C8 C ? ? ? ? 2.8660 -0.5000 bmse000206 1 N9 N ? ? ? ? 5.5443 -0.8047 bmse000206 1 N10 N ? ? ? ? 5.5443 0.8047 bmse000206 1 N11 N ? ? ? ? 3.7321 -1.0000 bmse000206 1 N12 N ? ? ? ? 2.8660 0.5000 bmse000206 1 O13 O ? ? ? ? 3.7321 2.0000 bmse000206 1 O14 O ? ? ? ? 2.0000 -1.0000 bmse000206 1 H15 H ? ? ? ? 6.4443 1.5626 bmse000206 1 H16 H ? ? ? ? 6.0476 2.3446 bmse000206 1 H17 H ? ? ? ? 5.2656 1.9479 bmse000206 1 H18 H ? ? ? ? 3.1121 -2.0000 bmse000206 1 H19 H ? ? ? ? 3.7321 -2.6200 bmse000206 1 H20 H ? ? ? ? 4.3521 -2.0000 bmse000206 1 H21 H ? ? ? ? 2.3100 1.5369 bmse000206 1 H22 H ? ? ? ? 1.4631 1.3100 bmse000206 1 H23 H ? ? ? ? 1.6900 0.4631 bmse000206 1 H24 H ? ? ? ? 6.7479 0.0000 bmse000206 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000206 1 C2 C2 BMRB bmse000206 1 C3 C3 BMRB bmse000206 1 C4 C4 BMRB bmse000206 1 C5 C5 BMRB bmse000206 1 C6 C6 BMRB bmse000206 1 C7 C7 BMRB bmse000206 1 C8 C8 BMRB bmse000206 1 N9 N9 BMRB bmse000206 1 N10 N10 BMRB bmse000206 1 N11 N11 BMRB bmse000206 1 N12 N12 BMRB bmse000206 1 O13 O13 BMRB bmse000206 1 O14 O14 BMRB bmse000206 1 H15 H15 BMRB bmse000206 1 H16 H16 BMRB bmse000206 1 H17 H17 BMRB bmse000206 1 H18 H18 BMRB bmse000206 1 H19 H19 BMRB bmse000206 1 H20 H20 BMRB bmse000206 1 H21 H21 BMRB bmse000206 1 H22 H22 BMRB bmse000206 1 H23 H23 BMRB bmse000206 1 H24 H24 BMRB bmse000206 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 C1 N10 ? bmse000206 1 2 covalent SING C1 H15 ? bmse000206 1 3 covalent SING C1 H16 ? bmse000206 1 4 covalent SING C1 H17 ? bmse000206 1 5 covalent SING C2 N11 ? bmse000206 1 6 covalent SING C2 H18 ? bmse000206 1 7 covalent SING C2 H19 ? bmse000206 1 8 covalent SING C2 H20 ? bmse000206 1 9 covalent SING C3 N12 ? bmse000206 1 10 covalent SING C3 H21 ? bmse000206 1 11 covalent SING C3 H22 ? bmse000206 1 12 covalent SING C3 H23 ? bmse000206 1 13 covalent DOUB C4 N9 ? bmse000206 1 14 covalent SING C4 N10 ? bmse000206 1 15 covalent SING C4 H24 ? bmse000206 1 16 covalent DOUB C5 C6 ? bmse000206 1 17 covalent SING C5 C7 ? bmse000206 1 18 covalent SING C5 N10 ? bmse000206 1 19 covalent SING C6 N9 ? bmse000206 1 20 covalent SING C6 N11 ? bmse000206 1 21 covalent SING C7 N12 ? bmse000206 1 22 covalent DOUB C7 O13 ? bmse000206 1 23 covalent SING C8 N11 ? bmse000206 1 24 covalent SING C8 N12 ? bmse000206 1 25 covalent DOUB C8 O14 ? bmse000206 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 85165022 sid ? Caffeine ? "matching entry" ? bmse000206 1 no PubChem 148854 sid ? Caffeine ? "matching entry" ? bmse000206 1 no PubChem 2519 cid ? Caffeine ? "matching entry" ? bmse000206 1 no PubChem 9684 sid ? Caffeine ? "matching entry" ? bmse000206 1 no KEGG C07481 "compound ID" ? Caffeine ? "matching entry" ? bmse000206 1 no "CAS Registry" 58-08-2 "registry number" ? Caffeine ? "matching entry" ? bmse000206 1 no "CAS Registry" 71701-02-5 "registry number" ? Caffeine ? "matching entry" ? bmse000206 1 no "CAS Registry" 95789-13-2 "registry number" ? Caffeine ? "matching entry" ? bmse000206 1 no CHEBI 27732 ? ? Caffeine ? "matching entry" ? bmse000206 1 no "Beilstein Handbook Reference" 5-26-13-00558 ? ? Caffeine ? "matching entry" ? bmse000206 1 no EINECS 200-362-1 ? ? Caffeine ? "matching entry" ? bmse000206 1 no NSC 5036 ? ? Caffeine ? "matching entry" ? bmse000206 1 no CCRIS 1314 ? ? Caffeine ? "matching entry" ? bmse000206 1 no HSDB 36 ? ? Caffeine ? "matching entry" ? bmse000206 1 no "FEMA No." 2224 ? ? Caffeine ? "matching entry" ? bmse000206 1 no PDB CFF "Chemical Component" ? Caffeine ? "matching entry" ? bmse000206 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 bmse000206 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000206 _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 Caffeine "natural abundance" 1 $caffeine ? Solute Saturated ? ? 1 ? Sigma Caffeine C-0750 bmse000206 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000206 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000206 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000206 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000206 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 bmse000206 _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 bmse000206 1 temperature 298 ? K bmse000206 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000206 _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" ? ? bmse000206 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000206 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000206 _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" ? ? bmse000206 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000206 2 Processing bmse000206 2 "Data analysis" bmse000206 2 "Peak picking" bmse000206 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000206 _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" ? ? bmse000206 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000206 3 "Peak picking" bmse000206 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000206 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000206 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000206 4 "Peak picking" bmse000206 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000206 _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 bmse000206 _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 ? ? bmse000206 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000206 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000206 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000206 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000206 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000206 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/caffeine/nmr/bmse000206/1H/* "Time-domain (raw spectral data)" ? bmse000206 1 1 standards/caffeine/nmr/bmse000206/peak_lists/1H.list "Peak lists" ? bmse000206 1 1 standards/caffeine/nmr/bmse000206/spectra_png/1H.png "Spectral image" ? bmse000206 1 2 standards/caffeine/nmr/bmse000206/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000206 1 2 standards/caffeine/nmr/bmse000206/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000206 1 2 standards/caffeine/nmr/bmse000206/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000206 1 3 standards/caffeine/nmr/bmse000206/13C/* "Time-domain (raw spectral data)" ? bmse000206 1 3 standards/caffeine/nmr/bmse000206/peak_lists/13C.list "Peak lists" ? bmse000206 1 3 standards/caffeine/nmr/bmse000206/spectra_png/13C.png "Spectral image" ? bmse000206 1 4 standards/caffeine/nmr/bmse000206/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000206 1 4 standards/caffeine/nmr/bmse000206/peak_lists/DEPT_90.list "Peak lists" ? bmse000206 1 4 standards/caffeine/nmr/bmse000206/spectra_png/DEPT_90.png "Spectral image" ? bmse000206 1 5 standards/caffeine/nmr/bmse000206/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000206 1 5 standards/caffeine/nmr/bmse000206/peak_lists/DEPT_135.list "Peak lists" ? bmse000206 1 5 standards/caffeine/nmr/bmse000206/spectra_png/DEPT_135.png "Spectral image" ? bmse000206 1 6 standards/caffeine/nmr/bmse000206/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000206 1 6 standards/caffeine/nmr/bmse000206/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000206 1 6 standards/caffeine/nmr/bmse000206/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000206 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 bmse000206 _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 ? ? ? bmse000206 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000206 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000206 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000206 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000206 1 3 "1D 13C" 1 $sample_1 bmse000206 1 4 "1D DEPT90" 1 $sample_1 bmse000206 1 5 "1D DEPT135" 1 $sample_1 bmse000206 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000206 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000206 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 36.166 ? ? 1 ? ? ? C1 ? bmse000206 1 2 1 1 1 C2 C 13 32.517 ? ? 4 ? ? ? C2 ? bmse000206 1 3 1 1 1 C3 C 13 30.609 ? ? 4 ? ? ? C3 ? bmse000206 1 4 1 1 1 C4 C 13 146.174 ? ? 1 ? ? ? C4 ? bmse000206 1 5 1 1 1 C5 C 13 109.993 ? ? 1 ? ? ? C5 "Theoretical calculations used for assignment" bmse000206 1 6 1 1 1 H15 H 1 3.878 ? ? 1 ? ? ? H15 ? bmse000206 1 7 1 1 1 H16 H 1 3.878 ? ? 1 ? ? ? H16 ? bmse000206 1 8 1 1 1 H17 H 1 3.878 ? ? 1 ? ? ? H17 ? bmse000206 1 9 1 1 1 H18 H 1 3.397 ? ? 4 ? ? ? H18 ? bmse000206 1 10 1 1 1 H19 H 1 3.229 ? ? 4 ? ? ? H19 ? bmse000206 1 11 1 1 1 H20 H 1 3.397 ? ? 4 ? ? ? H20 ? bmse000206 1 12 1 1 1 H21 H 1 3.229 ? ? 4 ? ? ? H21 ? bmse000206 1 13 1 1 1 H22 H 1 3.397 ? ? 4 ? ? ? H22 ? bmse000206 1 14 1 1 1 H23 H 1 3.229 ? ? 4 ? ? ? H23 ? bmse000206 1 15 1 1 1 H24 H 1 7.875 ? ? 1 ? ? ? H24 ? bmse000206 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000206 1 1 3 bmse000206 1 2 9 bmse000206 1 2 10 bmse000206 1 2 11 bmse000206 1 2 12 bmse000206 1 2 13 bmse000206 1 2 14 bmse000206 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 bmse000206 _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 ? ? bmse000206 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 1 $software_2 ? ? bmse000206 1 2 $software_4 ? ? bmse000206 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000206 1 2 ? ? bmse000206 1 3 ? ? bmse000206 1 4 ? ? bmse000206 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 1 ? volume bmse000206 1 2 3 ? volume bmse000206 1 3 3 ? volume bmse000206 1 4 3 ? volume bmse000206 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.875 ? s bmse000206 1 2 1 3.878 ? s bmse000206 1 3 1 3.397 ? s bmse000206 1 4 1 3.229 ? s bmse000206 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.875 ? ? ? 1 1 1 H24 ? bmse000206 1 2 1 ? ? 3.878 ? ? ? 1 1 1 H15 ? bmse000206 1 2 1 ? ? 3.878 ? ? ? 1 1 1 H16 ? bmse000206 1 2 1 ? ? 3.878 ? ? ? 1 1 1 H17 ? bmse000206 1 3 1 ? ? 3.397 ? ? ? 1 1 1 H18 ? bmse000206 1 3 1 ? ? 3.397 ? ? ? 1 1 1 H19 ? bmse000206 1 3 1 ? ? 3.397 ? ? ? 1 1 1 H20 ? bmse000206 1 3 1 ? ? 3.397 ? ? ? 1 1 1 H21 ? bmse000206 1 3 1 ? ? 3.397 ? ? ? 1 1 1 H22 ? bmse000206 1 3 1 ? ? 3.397 ? ? ? 1 1 1 H23 ? bmse000206 1 4 1 ? ? 3.229 ? ? ? 1 1 1 H18 ? bmse000206 1 4 1 ? ? 3.229 ? ? ? 1 1 1 H19 ? bmse000206 1 4 1 ? ? 3.229 ? ? ? 1 1 1 H20 ? bmse000206 1 4 1 ? ? 3.229 ? ? ? 1 1 1 H21 ? bmse000206 1 4 1 ? ? 3.229 ? ? ? 1 1 1 H22 ? bmse000206 1 4 1 ? ? 3.229 ? ? ? 1 1 1 H23 ? bmse000206 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000206 1 2 ? ? bmse000206 1 3 ? ? bmse000206 1 4 ? ? bmse000206 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 6.368 ? Height bmse000206 1 2 20.425 ? Height bmse000206 1 3 21.217 ? Height bmse000206 1 4 21.245 ? Height bmse000206 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.874 ? bmse000206 1 2 1 3.877 ? bmse000206 1 3 1 3.396 ? bmse000206 1 4 1 3.228 ? bmse000206 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 bmse000206 _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 _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" ? 25062.656641604 ? ? bmse000206 2 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_2 ? ? bmse000206 2 2 $software_4 ? ? bmse000206 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000206 2 2 ? ? bmse000206 2 3 ? ? bmse000206 2 4 ? ? bmse000206 2 5 ? ? bmse000206 2 6 ? ? bmse000206 2 7 ? ? bmse000206 2 8 ? ? bmse000206 2 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 158.368 ? s bmse000206 2 2 1 154.844 ? ? bmse000206 2 3 1 130.693 ? ? bmse000206 2 4 1 146.174 ? ? bmse000206 2 5 1 109.993 ? ? bmse000206 2 6 1 36.166 ? ? bmse000206 2 7 1 32.517 ? ? bmse000206 2 8 1 30.609 ? ? bmse000206 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 4 1 ? ? 146.174 ? ? ? 1 1 1 C4 ? bmse000206 2 5 1 ? ? 109.993 ? ? ? 1 1 1 C5 ? bmse000206 2 6 1 ? ? 36.166 ? ? ? 1 1 1 C1 ? bmse000206 2 7 1 ? ? 32.517 ? ? ? 1 1 1 C2 ? bmse000206 2 7 1 ? ? 32.517 ? ? ? 1 1 1 C3 ? bmse000206 2 8 1 ? ? 30.609 ? ? ? 1 1 1 C2 ? bmse000206 2 8 1 ? ? 30.609 ? ? ? 1 1 1 C3 ? bmse000206 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000206 2 2 ? ? bmse000206 2 3 ? ? bmse000206 2 4 ? ? bmse000206 2 5 ? ? bmse000206 2 6 ? ? bmse000206 2 7 ? ? bmse000206 2 8 ? ? bmse000206 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 19.152 ? Height bmse000206 2 2 19.519 ? Height bmse000206 2 3 23.307 ? Height bmse000206 2 4 99.299 ? Height bmse000206 2 5 16.561 ? Height bmse000206 2 6 100.976 ? Height bmse000206 2 7 87.818 ? Height bmse000206 2 8 84.618 ? Height bmse000206 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 158.394 ? bmse000206 2 2 1 154.867 ? bmse000206 2 3 1 150.716 ? bmse000206 2 4 1 146.190 ? bmse000206 2 5 1 110.018 ? bmse000206 2 6 1 36.189 ? bmse000206 2 7 1 32.538 ? bmse000206 2 8 1 30.629 ? bmse000206 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 bmse000206 _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 _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 ? ? bmse000206 3 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 ? ? bmse000206 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000206 3 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 146.175 ? s bmse000206 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 146.175 ? ? ? 1 1 1 C4 ? bmse000206 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 bmse000206 _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 _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 ? ? bmse000206 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 ? ? bmse000206 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000206 4 2 ? ? bmse000206 4 3 ? ? bmse000206 4 4 ? ? bmse000206 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 146.175 ? positive ? s bmse000206 4 2 1 36.167 ? positive ? ? bmse000206 4 3 1 32.516 ? positive ? ? bmse000206 4 4 1 30.612 ? positive ? ? bmse000206 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 146.175 ? ? ? 1 1 1 C4 ? bmse000206 4 2 1 ? ? 36.167 ? ? ? 1 1 1 C1 ? bmse000206 4 3 1 ? ? 32.516 ? ? ? 1 1 1 C2 ? bmse000206 4 3 1 ? ? 32.516 ? ? ? 1 1 1 C3 ? bmse000206 4 4 1 ? ? 30.612 ? ? ? 1 1 1 C2 ? bmse000206 4 4 1 ? ? 30.612 ? ? ? 1 1 1 C3 ? bmse000206 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 bmse000206 _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 _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 ? ? bmse000206 5 2 C 13 "Full C" ? 13836.042891733 ? ? bmse000206 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 1 $software_1 ? ? bmse000206 5 3 $software_3 ? ? bmse000206 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000206 5 2 ? ? bmse000206 5 3 ? ? bmse000206 5 4 ? ? bmse000206 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.878 ? ? bmse000206 5 1 2 146.056 ? ? bmse000206 5 2 1 3.883 ? ? bmse000206 5 2 2 36.043 ? ? bmse000206 5 3 1 3.405 ? ? bmse000206 5 3 2 32.399 ? ? bmse000206 5 4 1 3.237 ? ? bmse000206 5 4 2 30.449 ? ? bmse000206 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.878 ? ? ? 1 1 1 H24 ? bmse000206 5 1 2 ? ? 146.056 ? ? ? 1 1 1 C4 ? bmse000206 5 2 1 ? ? 3.883 ? ? ? 1 1 1 H15 ? bmse000206 5 2 1 ? ? 3.883 ? ? ? 1 1 1 H16 ? bmse000206 5 2 1 ? ? 3.883 ? ? ? 1 1 1 H17 ? bmse000206 5 2 2 ? ? 36.043 ? ? ? 1 1 1 C1 ? bmse000206 5 3 1 ? ? 3.405 ? ? ? 1 1 1 H18 ? bmse000206 5 3 1 ? ? 3.405 ? ? ? 1 1 1 H19 ? bmse000206 5 3 1 ? ? 3.405 ? ? ? 1 1 1 H20 ? bmse000206 5 3 1 ? ? 3.405 ? ? ? 1 1 1 H21 ? bmse000206 5 3 1 ? ? 3.405 ? ? ? 1 1 1 H22 ? bmse000206 5 3 1 ? ? 3.405 ? ? ? 1 1 1 H23 ? bmse000206 5 3 2 ? ? 32.399 ? ? ? 1 1 1 C2 ? bmse000206 5 3 2 ? ? 32.399 ? ? ? 1 1 1 C3 ? bmse000206 5 4 1 ? ? 3.237 ? ? ? 1 1 1 H18 ? bmse000206 5 4 1 ? ? 3.237 ? ? ? 1 1 1 H19 ? bmse000206 5 4 1 ? ? 3.237 ? ? ? 1 1 1 H20 ? bmse000206 5 4 1 ? ? 3.237 ? ? ? 1 1 1 H21 ? bmse000206 5 4 1 ? ? 3.237 ? ? ? 1 1 1 H22 ? bmse000206 5 4 1 ? ? 3.237 ? ? ? 1 1 1 H23 ? bmse000206 5 4 2 ? ? 30.449 ? ? ? 1 1 1 C2 ? bmse000206 5 4 2 ? ? 30.449 ? ? ? 1 1 1 C3 ? bmse000206 5 stop_ save_