data_bmse000980 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000980 _Entry.Title 1_octanol _Entry.Version_type update _Entry.Submission_date 2012-04-25 _Entry.Accession_date 2012-07-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 1_octanol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000980 2 Mark Anderson M. E. ? bmse000980 3 John Markley J. L. ? bmse000980 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000980 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000980 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-07-27 2012-04-25 original BMRB "Original spectra from BMRB" bmse000980 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080981 to database loop" bmse000980 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000980 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000980 _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. ? bmse000980 1 2 T. Barrett T. ? ? bmse000980 1 3 D. Benson D. A. ? bmse000980 1 4 S. Bryant S. H. ? bmse000980 1 5 K. Canese K. ? ? bmse000980 1 6 V. Chetvenin V. ? ? bmse000980 1 7 D. Church D. M. ? bmse000980 1 8 M. DiCuccio M. ? ? bmse000980 1 9 R. Edgar R. ? ? bmse000980 1 10 S. Federhen S. ? ? bmse000980 1 11 L. Geer L. Y. ? bmse000980 1 12 W. Helmberg W. ? ? bmse000980 1 13 Y. Kapustin Y. ? ? bmse000980 1 14 D. Kenton D. L. ? bmse000980 1 15 O. Khovayko O. ? ? bmse000980 1 16 D. Lipman D. J. ? bmse000980 1 17 T. Madden T. L. ? bmse000980 1 18 D. Maglott D. R. ? bmse000980 1 19 J. Ostell J. ? ? bmse000980 1 20 K. Pruitt K. D. ? bmse000980 1 21 G. Schuler G. D. ? bmse000980 1 22 L. Schriml L. M. ? bmse000980 1 23 E. Sequeira E. ? ? bmse000980 1 24 S. Sherry S. T. ? bmse000980 1 25 K. Sirotkin K. ? ? bmse000980 1 26 A. Souvorov A. ? ? bmse000980 1 27 G. Starchenko G. ? ? bmse000980 1 28 T. Suzek T. O. ? bmse000980 1 29 R. Tatusov R. ? ? bmse000980 1 30 T. Tatusova T. A. ? bmse000980 1 31 L. Bagner L. ? ? bmse000980 1 32 E. Yaschenko E. ? ? bmse000980 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000980 _Assembly.ID 1 _Assembly.Name 1-Octanol _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 1-Octanol 1 $1-Octanol yes native no no ? ? ? bmse000980 1 stop_ save_ save_1-Octanol _Entity.Sf_category entity _Entity.Sf_framecode 1-Octanol _Entity.Entry_ID bmse000980 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 1-Octanol _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 bmse000980 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 bmse000980 _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 $1-Octanol . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000980 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 bmse000980 _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 $1-Octanol . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000980 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000980 _Chem_comp.ID 1 _Chem_comp.Name 1-Octanol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000970 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 _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 no _Chem_comp.Formula 'C8 H18 O' _Chem_comp.Formula_weight 130.22792 _Chem_comp.Formula_mono_iso_wt_nat 130.1357651999 _Chem_comp.Formula_mono_iso_wt_13C 138.1626039023 _Chem_comp.Formula_mono_iso_wt_15N 130.1357651999 _Chem_comp.Formula_mono_iso_wt_13C_15N 138.1626039023 _Chem_comp.Image_file_name standards/1_octanol/lit/957.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/1_octanol/lit/957.mol _Chem_comp.Struct_file_format MDL _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 1-Octanol synonym bmse000980 1 "n-heptyl carbinol" synonym bmse000980 1 1-Oktanol synonym bmse000980 1 octyl-alcohol synonym bmse000980 1 "primary octyl alcohol" synonym bmse000980 1 "Octyl alcohol" synonym bmse000980 1 "Capryl alcohol" synonym bmse000980 1 n-octan-1-ol synonym bmse000980 1 n-Octanol synonym bmse000980 1 "Caprylic alcohol" synonym bmse000980 1 N-octyl-alcohol synonym bmse000980 1 "capryl alcohol" synonym bmse000980 1 "Heptyl carbinol" synonym bmse000980 1 octan-1-ol synonym bmse000980 1 octanol synonym bmse000980 1 "1-Octyl alcohol" synonym bmse000980 1 "n-Caprylic alcohol" synonym bmse000980 1 Octanol synonym bmse000980 1 "n-Capryl alcohol" synonym bmse000980 1 "Alcohol C8" synonym bmse000980 1 Octan-1-ol synonym bmse000980 1 N-octanol synonym bmse000980 1 "caprylic alcohol" synonym bmse000980 1 "Alcohol C-8" synonym bmse000980 1 1-hydroxyoctane synonym bmse000980 1 1-OCTANOL synonym bmse000980 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 octan-1-ol PUBCHEM_IUPAC_NAME bmse000980 1 octan-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000980 1 octan-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000980 1 1-octanol PUBCHEM_IUPAC_CAS_NAME bmse000980 1 octan-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000980 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCO bmse000980 1 isomeric CCCCCCCCO bmse000980 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 O1 O ? ? ? ? 8.9282 -0.2500 bmse000980 1 C2 C ? ? ? ? 5.4641 -0.2500 bmse000980 1 C3 C ? ? ? ? 4.5981 0.2500 bmse000980 1 C4 C ? ? ? ? 6.3301 0.2500 bmse000980 1 C5 C ? ? ? ? 3.7320 -0.2500 bmse000980 1 C6 C ? ? ? ? 7.1962 -0.2500 bmse000980 1 C7 C ? ? ? ? 2.8660 0.2500 bmse000980 1 C8 C ? ? ? ? 8.0622 0.2500 bmse000980 1 C9 C ? ? ? ? 2.0000 -0.2500 bmse000980 1 H10 H ? ? ? ? 5.0656 -0.7249 bmse000980 1 H11 H ? ? ? ? 5.8626 -0.7249 bmse000980 1 H12 H ? ? ? ? 4.9966 0.7249 bmse000980 1 H13 H ? ? ? ? 4.1996 0.7249 bmse000980 1 H14 H ? ? ? ? 6.7287 0.7249 bmse000980 1 H15 H ? ? ? ? 5.9316 0.7249 bmse000980 1 H16 H ? ? ? ? 3.3335 -0.7249 bmse000980 1 H17 H ? ? ? ? 4.1306 -0.7249 bmse000980 1 H18 H ? ? ? ? 6.7976 -0.7249 bmse000980 1 H19 H ? ? ? ? 7.5947 -0.7249 bmse000980 1 H20 H ? ? ? ? 3.2646 0.7249 bmse000980 1 H21 H ? ? ? ? 2.4675 0.7249 bmse000980 1 H22 H ? ? ? ? 8.4607 0.7249 bmse000980 1 H23 H ? ? ? ? 7.6636 0.7249 bmse000980 1 H24 H ? ? ? ? 1.6900 0.2869 bmse000980 1 H25 H ? ? ? ? 1.4631 -0.5600 bmse000980 1 H26 H ? ? ? ? 2.3100 -0.7869 bmse000980 1 H27 H ? ? ? ? 9.4651 0.0600 bmse000980 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000980 1 C2 C2 ? bmse000980 1 C3 C3 ? bmse000980 1 C4 C4 ? bmse000980 1 C5 C5 ? bmse000980 1 C6 C6 ? bmse000980 1 C7 C7 ? bmse000980 1 C8 C8 ? bmse000980 1 C9 C9 ? bmse000980 1 H10 H10 ? bmse000980 1 H11 H11 ? bmse000980 1 H12 H12 ? bmse000980 1 H13 H13 ? bmse000980 1 H14 H14 ? bmse000980 1 H15 H15 ? bmse000980 1 H16 H16 ? bmse000980 1 H17 H17 ? bmse000980 1 H18 H18 ? bmse000980 1 H19 H19 ? bmse000980 1 H20 H20 ? bmse000980 1 H21 H21 ? bmse000980 1 H22 H22 ? bmse000980 1 H23 H23 ? bmse000980 1 H24 H24 ? bmse000980 1 H25 H25 ? bmse000980 1 H26 H26 ? bmse000980 1 H27 H27 ? bmse000980 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 O1 C8 ? bmse000980 1 2 covalent SING O1 H27 ? bmse000980 1 3 covalent SING C2 C3 ? bmse000980 1 4 covalent SING C2 C4 ? bmse000980 1 5 covalent SING C2 H10 ? bmse000980 1 6 covalent SING C2 H11 ? bmse000980 1 7 covalent SING C3 C5 ? bmse000980 1 8 covalent SING C3 H12 ? bmse000980 1 9 covalent SING C3 H13 ? bmse000980 1 10 covalent SING C4 C6 ? bmse000980 1 11 covalent SING C4 H14 ? bmse000980 1 12 covalent SING C4 H15 ? bmse000980 1 13 covalent SING C5 C7 ? bmse000980 1 14 covalent SING C5 H16 ? bmse000980 1 15 covalent SING C5 H17 ? bmse000980 1 16 covalent SING C6 C8 ? bmse000980 1 17 covalent SING C6 H18 ? bmse000980 1 18 covalent SING C6 H19 ? bmse000980 1 19 covalent SING C7 C9 ? bmse000980 1 20 covalent SING C7 H20 ? bmse000980 1 21 covalent SING C7 H21 ? bmse000980 1 22 covalent SING C8 H22 ? bmse000980 1 23 covalent SING C8 H23 ? bmse000980 1 24 covalent SING C9 H24 ? bmse000980 1 25 covalent SING C9 H25 ? bmse000980 1 26 covalent SING C9 H26 ? bmse000980 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 144080981 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 yes PubChem 957 cid ? 1-Octanol ? "matching entry" ? bmse000980 1 yes CAS 111-87-5 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 yes MMCD cq_00509 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 10504085 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 4018 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 32858912 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 48417290 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 24890156 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 587845 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 14709457 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 8144978 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no PubChem 3023 sid ? 1-Octanol ? "matching entry" ? bmse000980 1 no "CAS Registry" 111-87-5 "registry number" ? 1-Octanol ? "matching entry" ? bmse000980 1 no Sigma-Aldrich 95446_FLUKA ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no ChEBI CHEBI:16188 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no "EPA DSSTox" 26894 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no BioCyc OCTANOL ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no UM-BBD c0045 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no ChemSpider 14505303 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no KEGG C00756 "compound ID" ? 1-Octanol ? "matching entry" ? bmse000980 1 no NMRShiftDB 10008666 ? ? 1-Octanol ? "matching entry" ? bmse000980 1 no "NIST Chemistry WebBook" 6055516 ? ? 1-Octanol ? "matching entry" ? bmse000980 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 bmse000980 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000980 _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 1-Octanol "natural abundance" 1 $1-Octanol ? Solute 100 ? ? mM ? sigma/aldrich 1-Octanol ? bmse000980 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000980 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000980 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 bmse000980 _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 n/a ? pH bmse000980 1 temperature 298 ? K bmse000980 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000980 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000980 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000980 1 Processing bmse000980 1 "Data analysis" bmse000980 1 "Peak picking" bmse000980 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000980 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000980 _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_600 ? ? bmse000980 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 1 9 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000980 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/1_octanol/nmr/bmse000980/1H/* "Time-domain (raw spectral data)" ? bmse000980 1 1 standards/1_octanol/nmr/bmse000980/spectra_png/1H/00.png "Spectral image" ? bmse000980 1 1 standards/1_octanol/nmr/bmse000980/spectra_png/1H/01.png "Spectral image" ? bmse000980 1 2 standards/1_octanol/nmr/bmse000980/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000980 1 2 standards/1_octanol/nmr/bmse000980/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000980 1 2 standards/1_octanol/nmr/bmse000980/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000980 1 3 standards/1_octanol/nmr/bmse000980/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000980 1 4 standards/1_octanol/nmr/bmse000980/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000980 1 4 standards/1_octanol/nmr/bmse000980/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000980 1 4 standards/1_octanol/nmr/bmse000980/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000980 1 5 standards/1_octanol/nmr/bmse000980/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000980 1 5 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000980 1 5 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000980 1 6 standards/1_octanol/nmr/bmse000980/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000980 1 6 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000980 1 6 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000980 1 7 standards/1_octanol/nmr/bmse000980/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000980 1 7 standards/1_octanol/nmr/bmse000980/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000980 1 7 standards/1_octanol/nmr/bmse000980/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000980 1 8 standards/1_octanol/nmr/bmse000980/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000980 1 8 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000980 1 8 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000980 1 9 standards/1_octanol/nmr/bmse000980/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000980 1 9 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000980 1 9 standards/1_octanol/nmr/bmse000980/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000980 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 bmse000980 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000980 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000980 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 bmse000980 _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" ? 9615.38461538462 ? ? bmse000980 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_1 ? ? bmse000980 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 ? ? bmse000980 1 2 ? ? bmse000980 1 3 ? ? bmse000980 1 4 ? ? bmse000980 1 5 ? ? bmse000980 1 6 ? ? bmse000980 1 7 ? ? bmse000980 1 8 ? ? bmse000980 1 9 ? ? bmse000980 1 10 ? ? bmse000980 1 11 ? ? bmse000980 1 12 ? ? bmse000980 1 13 ? ? bmse000980 1 14 ? ? bmse000980 1 15 ? ? bmse000980 1 16 ? ? bmse000980 1 17 ? ? bmse000980 1 18 ? ? bmse000980 1 19 ? ? bmse000980 1 20 ? ? bmse000980 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 4.28 ? Height bmse000980 1 2 8.57 ? Height bmse000980 1 3 4.43 ? Height bmse000980 1 4 1.01 ? Height bmse000980 1 5 3.26 ? Height bmse000980 1 6 4.10 ? Height bmse000980 1 7 3.99 ? Height bmse000980 1 8 1.59 ? Height bmse000980 1 9 2.54 ? Height bmse000980 1 10 2.37 ? Height bmse000980 1 11 2.39 ? Height bmse000980 1 12 2.34 ? Height bmse000980 1 13 4.31 ? Height bmse000980 1 14 6.77 ? Height bmse000980 1 15 8.59 ? Height bmse000980 1 16 5.87 ? Height bmse000980 1 17 5.22 ? Height bmse000980 1 18 5.56 ? Height bmse000980 1 19 15.00 ? Height bmse000980 1 20 6.92 ? Height bmse000980 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 3.6574 ? bmse000980 1 2 1 3.6463 ? bmse000980 1 3 1 3.6351 ? bmse000980 1 4 1 1.5933 ? bmse000980 1 5 1 1.5821 ? bmse000980 1 6 1 1.5707 ? bmse000980 1 7 1 1.5574 ? bmse000980 1 8 1 1.5462 ? bmse000980 1 9 1 1.3460 ? bmse000980 1 10 1 1.3402 ? bmse000980 1 11 1 1.3307 ? bmse000980 1 12 1 1.3217 ? bmse000980 1 13 1 1.3070 ? bmse000980 1 14 1 1.2986 ? bmse000980 1 15 1 1.2883 ? bmse000980 1 16 1 1.2780 ? bmse000980 1 17 1 1.2678 ? bmse000980 1 18 1 0.8937 ? bmse000980 1 19 1 0.8823 ? bmse000980 1 20 1 0.8703 ? bmse000980 1 stop_ save_