data_bmse000311 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000311 _Entry.Title "Cytidine-5'-monophosphate" _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Cytidine_5_monophosphate 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 ? ? bmse000311 2 Ian Lewis ? ? bmse000311 3 Francisca Jofre ? ? bmse000311 4 Samira Hamoudi ? ? bmse000311 5 Mark Anderson E. ? bmse000311 6 John Markley L. ? bmse000311 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 bmse000311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 9 bmse000311 "1H chemical shifts" 8 bmse000311 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB "Original spectra from MMC" bmse000311 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000311 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000311 4 2008-03-21 2008-03-21 update Author "13C transition lists, 1H transition lists by Francisca Jofre" bmse000311 5 2008-03-21 2008-03-21 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000311 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000311 7 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000311 8 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000311 9 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000311 10 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000311 11 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000311 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000311 13 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000311 14 2010-11-30 2010-11-30 update BMRB "Added 3 PDB IDs to Chem_comp_db_link" bmse000311 15 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000311 16 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000311 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000311 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000311 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000311 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000311 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165113 to database loop" bmse000311 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000311 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000311 _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. ? bmse000311 1 2 T. Barrett T. ? ? bmse000311 1 3 D. Benson D. A. ? bmse000311 1 4 S. Bryant S. H. ? bmse000311 1 5 K. Canese K. ? ? bmse000311 1 6 V. Chetvenin V. ? ? bmse000311 1 7 D. Church D. M. ? bmse000311 1 8 M. DiCuccio M. ? ? bmse000311 1 9 R. Edgar R. ? ? bmse000311 1 10 S. Federhen S. ? ? bmse000311 1 11 L. Geer L. Y. ? bmse000311 1 12 W. Helmberg W. ? ? bmse000311 1 13 Y. Kapustin Y. ? ? bmse000311 1 14 D. Kenton D. L. ? bmse000311 1 15 O. Khovayko O. ? ? bmse000311 1 16 D. Lipman D. J. ? bmse000311 1 17 T. Madden T. L. ? bmse000311 1 18 D. Maglott D. R. ? bmse000311 1 19 J. Ostell J. ? ? bmse000311 1 20 K. Pruitt K. D. ? bmse000311 1 21 G. Schuler G. D. ? bmse000311 1 22 L. Schriml L. M. ? bmse000311 1 23 E. Sequeira E. ? ? bmse000311 1 24 S. Sherry S. T. ? bmse000311 1 25 K. Sirotkin K. ? ? bmse000311 1 26 A. Souvorov A. ? ? bmse000311 1 27 G. Starchenko G. ? ? bmse000311 1 28 T. Suzek T. O. ? bmse000311 1 29 R. Tatusov R. ? ? bmse000311 1 30 T. Tatusova T. A. ? bmse000311 1 31 L. Bagner L. ? ? bmse000311 1 32 E. Yaschenko E. ? ? bmse000311 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000311 _Assembly.ID 1 _Assembly.Name "Cytidine-5'-monophosphate" _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 "Cytidine-5'-monophosphate" 1 $Cytidine-5-monophosphate yes native no no . . . bmse000311 1 stop_ save_ save_Cytidine-5-monophosphate _Entity.Sf_category entity _Entity.Sf_framecode Cytidine-5-monophosphate _Entity.Entry_ID bmse000311 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "Cytidine-5'-monophosphate" _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 bmse000311 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 bmse000311 _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 $Cytidine-5-monophosphate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000311 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 bmse000311 _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 $Cytidine-5-monophosphate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000311 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000311 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "Cytidine-5'-monophosphate" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000311 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/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 'C9 H14 N3 O8 P' _Chem_comp.Formula_weight 323.196521 _Chem_comp.Formula_mono_iso_wt_nat 323.0518509518 _Chem_comp.Formula_mono_iso_wt_13C 332.082044492 _Chem_comp.Formula_mono_iso_wt_15N 326.0429556314 _Chem_comp.Formula_mono_iso_wt_13C_15N 335.0731491716 _Chem_comp.Image_file_name standards/Cytidine_5_monophosphate/lit/6131.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Cytidine_5_monophosphate/lit/6131.mol _Chem_comp.Struct_file_format ? _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 "Poly(cytidylic acid)" synonym bmse000311 1 "2(1H)-pyrimidinone, 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-" synonym bmse000311 1 "5'-Cytidylic acid, polymers (8CI)" synonym bmse000311 1 "Cytidylic acid" synonym bmse000311 1 "Cytidine-5'-monophosphate" synonym bmse000311 1 "Polyribocytidylic acid" synonym bmse000311 1 "Cytidine 5'-monophosphoric acid" synonym bmse000311 1 "C-5'-P" synonym bmse000311 1 "5'-CMP" synonym bmse000311 1 "cytidine 5'-monophosphate" synonym bmse000311 1 "Cytidine 5'-phosphoric acid" synonym bmse000311 1 "POLY C" synonym bmse000311 1 C25 synonym bmse000311 1 C5P synonym bmse000311 1 "5'-CYTIDYLIC ACID" synonym bmse000311 1 "2(1H)-Pyrimidinone, 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-" synonym bmse000311 1 "5'-Cytidylic acid" synonym bmse000311 1 "5'-cytidylic acid" synonym bmse000311 1 Poly(rC) synonym bmse000311 1 "CMP (nucleotide)" synonym bmse000311 1 "Cytidine 5'-(dihydrogenphosphate)" synonym bmse000311 1 "5'-Cytidylic acid, homopolymer (9CI)" synonym bmse000311 1 "1beta-Ribofuranosylcytosine 5'-phosphate, d-" synonym bmse000311 1 "Cytidine 5'-phosphate" synonym bmse000311 1 cytidine-P synonym bmse000311 1 "Polyribonucleotide complex C" synonym bmse000311 1 "Cytidine 5'-monophosphate" synonym bmse000311 1 "Cytidine monophosphate" synonym bmse000311 1 "Cytidine 3'-(dihydrogen phosphate)" synonym bmse000311 1 cytidylate synonym bmse000311 1 cytidine-phosphate synonym bmse000311 1 "Cytidine, mono(dihydrogen phosphate) (ester)" synonym bmse000311 1 CMP synonym bmse000311 1 "CYTIDINE-5'-MONOPHOSPHATE" synonym bmse000311 1 "5'-Cytidylic acid (8CI,9CI)" synonym bmse000311 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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate" PUBCHEM_IUPAC_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000311 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O bmse000311 1 isomeric C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O bmse000311 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 P1 P ? ? ? ? 6.8909 -3.2767 bmse000311 1 O2 O ? ? ? ? 5.0298 -0.8121 bmse000311 1 O3 O ? ? ? ? 3.1330 -2.5722 bmse000311 1 O4 O ? ? ? ? 2.4607 -0.5031 bmse000311 1 O5 O ? ? ? ? 6.3031 -2.4676 bmse000311 1 O6 O ? ? ? ? 2.4888 0.7757 bmse000311 1 O7 O ? ? ? ? 7.6999 -2.6889 bmse000311 1 O8 O ? ? ? ? 7.4787 -4.0857 bmse000311 1 O9 O ? ? ? ? 6.0819 -3.8645 bmse000311 1 N10 N ? ? ? ? 4.2208 0.7757 bmse000311 1 N11 N ? ? ? ? 3.3548 2.2757 bmse000311 1 N12 N ? ? ? ? 4.2208 3.7757 bmse000311 1 C13 C ? ? ? ? 3.7208 -1.7632 bmse000311 1 C14 C ? ? ? ? 3.4118 -0.8121 bmse000311 1 C15 C ? ? ? ? 4.7208 -1.7632 bmse000311 1 C16 C ? ? ? ? 4.2208 -0.2243 bmse000311 1 C17 C ? ? ? ? 5.3086 -2.5722 bmse000311 1 C18 C ? ? ? ? 5.0868 1.2757 bmse000311 1 C19 C ? ? ? ? 3.3548 1.2757 bmse000311 1 C20 C ? ? ? ? 5.0868 2.2757 bmse000311 1 C21 C ? ? ? ? 4.2208 2.7757 bmse000311 1 H22 H ? ? ? ? 3.1085 -1.6662 bmse000311 1 H23 H ? ? ? ? 2.9734 -1.2505 bmse000311 1 H24 H ? ? ? ? 5.3332 -1.6662 bmse000311 1 H25 H ? ? ? ? 3.6684 0.0572 bmse000311 1 H26 H ? ? ? ? 4.7514 -2.8440 bmse000311 1 H27 H ? ? ? ? 5.4795 -3.1682 bmse000311 1 H28 H ? ? ? ? 3.3852 -3.1386 bmse000311 1 H29 H ? ? ? ? 2.0000 -0.9179 bmse000311 1 H30 H ? ? ? ? 5.6238 0.9657 bmse000311 1 H31 H ? ? ? ? 5.6238 2.5857 bmse000311 1 H32 H ? ? ? ? 4.7578 4.0857 bmse000311 1 H33 H ? ? ? ? 3.6839 4.0857 bmse000311 1 H34 H ? ? ? ? 7.6351 -2.0723 bmse000311 1 H35 H ? ? ? ? 8.0953 -4.0209 bmse000311 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000311 1 O2 O2 BMRB bmse000311 1 O3 O3 BMRB bmse000311 1 O4 O4 BMRB bmse000311 1 O5 O5 BMRB bmse000311 1 O6 O6 BMRB bmse000311 1 O7 O7 BMRB bmse000311 1 O8 O8 BMRB bmse000311 1 O9 O9 BMRB bmse000311 1 N10 N10 BMRB bmse000311 1 N11 N11 BMRB bmse000311 1 N12 N12 BMRB bmse000311 1 C13 C13 BMRB bmse000311 1 C14 C14 BMRB bmse000311 1 C15 C15 BMRB bmse000311 1 C16 C16 BMRB bmse000311 1 C17 C17 BMRB bmse000311 1 C18 C18 BMRB bmse000311 1 C19 C19 BMRB bmse000311 1 C20 C20 BMRB bmse000311 1 C21 C21 BMRB bmse000311 1 H22 H22 BMRB bmse000311 1 H23 H23 BMRB bmse000311 1 H24 H24 BMRB bmse000311 1 H25 H25 BMRB bmse000311 1 H26 H26 BMRB bmse000311 1 H27 H27 BMRB bmse000311 1 H28 H28 BMRB bmse000311 1 H29 H29 BMRB bmse000311 1 H30 H30 BMRB bmse000311 1 H31 H31 BMRB bmse000311 1 H32 H32 BMRB bmse000311 1 H33 H33 BMRB bmse000311 1 H34 H34 BMRB bmse000311 1 H35 H35 BMRB bmse000311 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 P1 O5 ? bmse000311 1 2 covalent SING P1 O7 ? bmse000311 1 3 covalent SING P1 O8 ? bmse000311 1 4 covalent DOUB P1 O9 ? bmse000311 1 5 covalent SING O2 C15 ? bmse000311 1 6 covalent SING O2 C16 ? bmse000311 1 7 covalent SING C13 O3 ? bmse000311 1 8 covalent SING O3 H28 ? bmse000311 1 9 covalent SING C14 O4 ? bmse000311 1 10 covalent SING O4 H29 ? bmse000311 1 11 covalent SING O5 C17 ? bmse000311 1 12 covalent DOUB O6 C19 ? bmse000311 1 13 covalent SING O7 H34 ? bmse000311 1 14 covalent SING O8 H35 ? bmse000311 1 15 covalent SING C16 N10 ? bmse000311 1 16 covalent SING N10 C18 ? bmse000311 1 17 covalent SING N10 C19 ? bmse000311 1 18 covalent SING N11 C19 ? bmse000311 1 19 covalent DOUB N11 C21 ? bmse000311 1 20 covalent SING N12 C21 ? bmse000311 1 21 covalent SING N12 H32 ? bmse000311 1 22 covalent SING N12 H33 ? bmse000311 1 23 covalent SING C13 C14 ? bmse000311 1 24 covalent SING C13 C15 ? bmse000311 1 25 covalent SING C13 H22 ? bmse000311 1 26 covalent SING C14 C16 ? bmse000311 1 27 covalent SING C14 H23 ? bmse000311 1 28 covalent SING C15 C17 ? bmse000311 1 29 covalent SING C15 H24 ? bmse000311 1 30 covalent SING C16 H25 ? bmse000311 1 31 covalent SING C17 H26 ? bmse000311 1 32 covalent SING C17 H27 ? bmse000311 1 33 covalent DOUB C18 C20 ? bmse000311 1 34 covalent SING C18 H30 ? bmse000311 1 35 covalent SING C20 C21 ? bmse000311 1 36 covalent SING C20 H31 ? bmse000311 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 85165113 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 6131 cid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 149026 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 29225134 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 3725901 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 29196208 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 15047295 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 841433 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 7886446 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 824496 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 24892358 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 14801515 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 3357 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 8144170 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PubChem 177161 sid ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "CAS Registry" 30811-80-4 "registry number" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "CAS Registry" 63-37-6 "registry number" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "CAS Registry" 162756-87-8 "registry number" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "CAS Registry" 293738-08-6 "registry number" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "CAS Registry" 55679-92-0 "registry number" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "CAS Registry" 84-52-6 "registry number" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "Thomson Pharma" 00062618 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no SMID C5P ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no ChemIDplus 030811804 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no ChEBI CHEBI:17361 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no ChemSpider 5901 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no EINECS 200-556-6 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no KEGG C00055 "compound ID" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no BIND 709 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no Sigma-Aldrich C1131_SIGMA ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no "Beilstein Handbook Reference" 4-25-00-03673 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no MMDB 19876.3 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no NIAID 221903 ? ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PDB C "Chemical Component" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PDB C25 "Chemical Component" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 1 no PDB C5P "Chemical Component" ? "Cytidine-5'-monophosphate" ? "matching entry" ? bmse000311 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 bmse000311 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000311 _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 "Cytidine-5'-monophosphate (batch compound from sigma)" "natural abundance" 1 $Cytidine-5-monophosphate ? Solute 100 ? ? mM ? sigma "Cytidine-5'-monophosphate (batch compound from sigma)" ? bmse000311 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000311 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000311 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000311 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000311 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 bmse000311 _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 bmse000311 1 temperature 298 ? K bmse000311 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000311 _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" ? ? bmse000311 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000311 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000311 _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" ? ? bmse000311 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000311 2 Processing bmse000311 2 "Data analysis" bmse000311 2 "Peak picking" bmse000311 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000311 _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" ? ? bmse000311 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000311 3 "Peak picking" bmse000311 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000311 _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." ? ? bmse000311 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000311 4 "Peak picking" bmse000311 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000311 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000311 _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_500 ? ? bmse000311 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000311 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000311 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000311 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000311 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000311 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000311 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/Cytidine_5_monophosphate/nmr/bmse000311/1H/* "Time-domain (raw spectral data)" ? bmse000311 1 1 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/1H.png "Spectral image" ? bmse000311 1 2 standards/Cytidine_5_monophosphate/nmr/bmse000311/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000311 1 2 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000311 1 3 standards/Cytidine_5_monophosphate/nmr/bmse000311/13C/* "Time-domain (raw spectral data)" ? bmse000311 1 3 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/13C.png "Spectral image" ? bmse000311 1 4 standards/Cytidine_5_monophosphate/nmr/bmse000311/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000311 1 4 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/DEPT_90.png "Spectral image" ? bmse000311 1 5 standards/Cytidine_5_monophosphate/nmr/bmse000311/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000311 1 5 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/DEPT_135.png "Spectral image" ? bmse000311 1 6 standards/Cytidine_5_monophosphate/nmr/bmse000311/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000311 1 6 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000311 1 7 standards/Cytidine_5_monophosphate/nmr/bmse000311/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000311 1 7 standards/Cytidine_5_monophosphate/nmr/bmse000311/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000311 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 bmse000311 _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 ? ? ? bmse000311 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000311 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 bmse000311 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000311 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000311 1 3 "1D 13C" 1 $sample_1 bmse000311 1 4 "1D DEPT90" 1 $sample_1 bmse000311 1 5 "1D DEPT135" 1 $sample_1 bmse000311 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000311 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000311 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 ? ? bmse000311 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 C13 C 13 72.38 0.01 ? 1 ? ? ? C13 ? bmse000311 1 2 1 1 1 C14 C 13 77.0616 0.01 ? 1 ? ? ? C14 ? bmse000311 1 3 1 1 1 C15 C 13 86.2398 0.01 ? 1 ? ? ? C15 ? bmse000311 1 4 1 1 1 C16 C 13 91.8494 0.01 ? 1 ? ? ? C16 ? bmse000311 1 5 1 1 1 C17 C 13 65.6502 0.01 ? 1 ? ? ? C17 ? bmse000311 1 6 1 1 1 C18 C 13 144.5966 0.01 ? 1 ? ? ? C18 ? bmse000311 1 7 1 1 1 C19 C 13 160.5539 0.01 ? 1 ? ? ? C19 ? bmse000311 1 8 1 1 1 C20 C 13 99.3758 0.01 ? 1 ? ? ? C20 ? bmse000311 1 9 1 1 1 C21 C 13 168.9094 0.01 ? 1 ? ? ? C21 ? bmse000311 1 10 1 1 1 H22 H 1 4.3364 0.005 ? 4 ? ? ? H22 "strong coupling, degeneracy with H23" bmse000311 1 11 1 1 1 H23 H 1 4.3364 0.005 ? 4 ? ? ? H23 "strong coupling, degeneracy with H22" bmse000311 1 12 1 1 1 H24 H 1 4.2384 0.005 ? 1 ? ? ? H24 ? bmse000311 1 13 1 1 1 H25 H 1 5.996 0.005 ? 1 ? ? ? H25 ? bmse000311 1 14 1 1 1 H26 H 1 4.050 0.005 ? 2 ? ? ? H26 "ambiguity with H27" bmse000311 1 15 1 1 1 H27 H 1 3.969 0.005 ? 2 ? ? ? H27 "ambiguity with H26" bmse000311 1 16 1 1 1 H30 H 1 8.0844 0.005 ? 1 ? ? ? H30 ? bmse000311 1 17 1 1 1 H31 H 1 6.123 0.005 ? 1 ? ? ? H31 ? bmse000311 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 bmse000311 _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" ? 7002.80112044818 ? ? bmse000311 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 ? ? bmse000311 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000311 1 2 ? ? bmse000311 1 3 ? ? bmse000311 1 4 ? ? bmse000311 1 5 ? ? bmse000311 1 6 ? ? bmse000311 1 7 ? ? bmse000311 1 8 ? ? bmse000311 1 9 ? ? bmse000311 1 10 ? ? bmse000311 1 11 ? ? bmse000311 1 12 ? ? bmse000311 1 13 ? ? bmse000311 1 14 ? ? bmse000311 1 15 ? ? bmse000311 1 16 ? ? bmse000311 1 17 ? ? bmse000311 1 18 ? ? bmse000311 1 19 ? ? bmse000311 1 20 ? ? bmse000311 1 21 ? ? bmse000311 1 22 ? ? bmse000311 1 23 ? ? bmse000311 1 24 ? ? bmse000311 1 25 ? ? bmse000311 1 26 ? ? bmse000311 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 9.2 ? integration bmse000311 1 2 9.49 ? integration bmse000311 1 3 7.11 ? integration bmse000311 1 4 7.06 ? integration bmse000311 1 5 5.77 ? integration bmse000311 1 6 5.99 ? integration bmse000311 1 7 2.36 ? integration bmse000311 1 8 9.47 ? integration bmse000311 1 9 12.5 ? integration bmse000311 1 10 9.1 ? integration bmse000311 1 11 2.81 ? integration bmse000311 1 12 5.19 ? integration bmse000311 1 13 1.98 ? integration bmse000311 1 14 2.81 ? integration bmse000311 1 15 2.08 ? integration bmse000311 1 16 3.69 ? integration bmse000311 1 17 4.93 ? integration bmse000311 1 18 3.29 ? integration bmse000311 1 19 3.22 ? integration bmse000311 1 20 3.91 ? integration bmse000311 1 21 3.87 ? integration bmse000311 1 22 3.33 ? integration bmse000311 1 23 2.26 ? integration bmse000311 1 24 2.3 ? integration bmse000311 1 25 2.33 ? integration bmse000311 1 26 1.85 ? integration bmse000311 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 8.0919 ? d bmse000311 1 2 1 8.0768 ? d bmse000311 1 3 1 6.1305 ? d bmse000311 1 4 1 6.1154 ? d bmse000311 1 5 1 5.9997 ? d bmse000311 1 6 1 5.9923 ? d bmse000311 1 7 1 4.3527 ? m bmse000311 1 8 1 4.3424 ? m bmse000311 1 9 1 4.337 ? m bmse000311 1 10 1 4.3304 ? m bmse000311 1 11 1 4.3201 ? m bmse000311 1 12 1 4.2384 ? s bmse000311 1 13 1 4.0677 ? ddd bmse000311 1 14 1 4.0614 ? ddd bmse000311 1 15 1 4.0551 ? ddd bmse000311 1 16 1 4.0439 ? ddd bmse000311 1 17 1 4.0376 ? ddd bmse000311 1 18 1 4.0316 ? ddd bmse000311 1 19 1 3.9891 ? ddd bmse000311 1 20 1 3.9829 ? ddd bmse000311 1 21 1 3.9795 ? ddd bmse000311 1 22 1 3.9732 ? ddd bmse000311 1 23 1 3.9655 ? ddd bmse000311 1 24 1 3.9593 ? ddd bmse000311 1 25 1 3.9557 ? ddd bmse000311 1 26 1 3.9496 ? ddd bmse000311 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 ? ? 8.0919 ? ? ? 1 1 1 H30 ? bmse000311 1 2 1 ? ? 8.0768 ? ? ? 1 1 1 H30 ? bmse000311 1 3 1 ? ? 6.1305 ? ? ? 1 1 1 H31 ? bmse000311 1 4 1 ? ? 6.1154 ? ? ? 1 1 1 H31 ? bmse000311 1 5 1 ? ? 5.9997 ? ? ? 1 1 1 H25 ? bmse000311 1 6 1 ? ? 5.9923 ? ? ? 1 1 1 H25 ? bmse000311 1 7 1 ? ? 4.3527 ? ? ? 1 1 1 H22 "strong coupling and overlap of chem shift" bmse000311 1 7 1 ? ? 4.3527 ? ? ? 1 1 1 H23 "strong coupling and overlap of chem shift" bmse000311 1 8 1 ? ? 4.3424 ? ? ? 1 1 1 H22 "strong coupling and overlap of chem shift" bmse000311 1 8 1 ? ? 4.3424 ? ? ? 1 1 1 H23 "strong coupling and overlap of chem shift" bmse000311 1 9 1 ? ? 4.337 ? ? ? 1 1 1 H22 "strong coupling and overlap of chem shift" bmse000311 1 9 1 ? ? 4.337 ? ? ? 1 1 1 H23 "strong coupling and overlap of chem shift" bmse000311 1 10 1 ? ? 4.3304 ? ? ? 1 1 1 H22 "strong coupling and overlap of chem shift" bmse000311 1 10 1 ? ? 4.3304 ? ? ? 1 1 1 H23 "strong coupling and overlap of chem shift" bmse000311 1 11 1 ? ? 4.3201 ? ? ? 1 1 1 H22 "strong coupling and overlap of chem shift" bmse000311 1 11 1 ? ? 4.3201 ? ? ? 1 1 1 H23 "strong coupling and overlap of chem shift" bmse000311 1 12 1 ? ? 4.2384 ? ? ? 1 1 1 H24 broad bmse000311 1 13 1 ? ? 4.0677 ? ? ? 1 1 1 H26 "ambiguity 26,27; coupling with 31P" bmse000311 1 13 1 ? ? 4.0677 ? ? ? 1 1 1 H27 "ambiguity 26,27; coupling with 31P" bmse000311 1 14 1 ? ? 4.0614 ? ? ? 1 1 1 H26 ? bmse000311 1 14 1 ? ? 4.0614 ? ? ? 1 1 1 H27 ? bmse000311 1 15 1 ? ? 4.0551 ? ? ? 1 1 1 H26 ? bmse000311 1 15 1 ? ? 4.0551 ? ? ? 1 1 1 H27 ? bmse000311 1 16 1 ? ? 4.0439 ? ? ? 1 1 1 H26 ? bmse000311 1 16 1 ? ? 4.0439 ? ? ? 1 1 1 H27 ? bmse000311 1 17 1 ? ? 4.0376 ? ? ? 1 1 1 H26 ? bmse000311 1 17 1 ? ? 4.0376 ? ? ? 1 1 1 H27 ? bmse000311 1 18 1 ? ? 4.0316 ? ? ? 1 1 1 H26 ? bmse000311 1 18 1 ? ? 4.0316 ? ? ? 1 1 1 H27 ? bmse000311 1 19 1 ? ? 3.9891 ? ? ? 1 1 1 H27 ? bmse000311 1 19 1 ? ? 3.9891 ? ? ? 1 1 1 H26 ? bmse000311 1 20 1 ? ? 3.9829 ? ? ? 1 1 1 H27 ? bmse000311 1 20 1 ? ? 3.9829 ? ? ? 1 1 1 H26 ? bmse000311 1 21 1 ? ? 3.9795 ? ? ? 1 1 1 H27 ? bmse000311 1 21 1 ? ? 3.9795 ? ? ? 1 1 1 H26 ? bmse000311 1 22 1 ? ? 3.9732 ? ? ? 1 1 1 H27 ? bmse000311 1 22 1 ? ? 3.9732 ? ? ? 1 1 1 H26 ? bmse000311 1 23 1 ? ? 3.9655 ? ? ? 1 1 1 H27 ? bmse000311 1 23 1 ? ? 3.9655 ? ? ? 1 1 1 H26 ? bmse000311 1 24 1 ? ? 3.9593 ? ? ? 1 1 1 H27 ? bmse000311 1 24 1 ? ? 3.9593 ? ? ? 1 1 1 H26 ? bmse000311 1 25 1 ? ? 3.9557 ? ? ? 1 1 1 H27 ? bmse000311 1 25 1 ? ? 3.9557 ? ? ? 1 1 1 H26 ? bmse000311 1 26 1 ? ? 3.9496 ? ? ? 1 1 1 H27 ? bmse000311 1 26 1 ? ? 3.9496 ? ? ? 1 1 1 H26 ? bmse000311 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 ? ? bmse000311 1 2 ? ? bmse000311 1 3 ? ? bmse000311 1 4 ? ? bmse000311 1 5 ? ? bmse000311 1 6 ? ? bmse000311 1 7 ? ? bmse000311 1 8 ? ? bmse000311 1 9 ? ? bmse000311 1 10 ? ? bmse000311 1 11 ? ? bmse000311 1 12 ? ? bmse000311 1 13 ? ? bmse000311 1 14 ? ? bmse000311 1 15 ? ? bmse000311 1 16 ? ? bmse000311 1 17 ? ? bmse000311 1 18 ? ? bmse000311 1 19 ? ? bmse000311 1 20 ? ? bmse000311 1 21 ? ? bmse000311 1 22 ? ? bmse000311 1 23 ? ? bmse000311 1 24 ? ? bmse000311 1 25 ? ? bmse000311 1 26 ? ? bmse000311 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 69.740 ? Height bmse000311 1 2 77.351 ? Height bmse000311 1 3 56.750 ? Height bmse000311 1 4 55.931 ? Height bmse000311 1 5 45.707 ? Height bmse000311 1 6 48.252 ? Height bmse000311 1 7 18.318 ? Height bmse000311 1 8 73.725 ? Height bmse000311 1 9 98.999 ? Height bmse000311 1 10 72.521 ? Height bmse000311 1 11 22.456 ? Height bmse000311 1 12 40.748 ? Height bmse000311 1 13 15.387 ? Height bmse000311 1 14 21.959 ? Height bmse000311 1 15 16.332 ? Height bmse000311 1 16 28.770 ? Height bmse000311 1 17 38.925 ? Height bmse000311 1 18 26.220 ? Height bmse000311 1 19 24.834 ? Height bmse000311 1 20 30.728 ? Height bmse000311 1 21 30.669 ? Height bmse000311 1 22 26.311 ? Height bmse000311 1 23 17.957 ? Height bmse000311 1 24 18.004 ? Height bmse000311 1 25 18.325 ? Height bmse000311 1 26 14.819 ? Height bmse000311 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 8.091 ? bmse000311 1 2 1 8.077 ? bmse000311 1 3 1 6.130 ? bmse000311 1 4 1 6.116 ? bmse000311 1 5 1 6.000 ? bmse000311 1 6 1 5.992 ? bmse000311 1 7 1 4.353 ? bmse000311 1 8 1 4.342 ? bmse000311 1 9 1 4.336 ? bmse000311 1 10 1 4.330 ? bmse000311 1 11 1 4.320 ? bmse000311 1 12 1 4.238 ? bmse000311 1 13 1 4.067 ? bmse000311 1 14 1 4.061 ? bmse000311 1 15 1 4.055 ? bmse000311 1 16 1 4.044 ? bmse000311 1 17 1 4.037 ? bmse000311 1 18 1 4.031 ? bmse000311 1 19 1 3.988 ? bmse000311 1 20 1 3.983 ? bmse000311 1 21 1 3.979 ? bmse000311 1 22 1 3.973 ? bmse000311 1 23 1 3.966 ? bmse000311 1 24 1 3.959 ? bmse000311 1 25 1 3.955 ? bmse000311 1 26 1 3.949 ? bmse000311 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 bmse000311 _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" ? 27777.7777777778 ? ? bmse000311 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 2 $software_2 ? ? bmse000311 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000311 2 2 ? ? bmse000311 2 3 ? ? bmse000311 2 4 ? ? bmse000311 2 5 ? ? bmse000311 2 6 ? ? bmse000311 2 7 ? ? bmse000311 2 8 ? ? bmse000311 2 9 ? ? bmse000311 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 1 168.9094 ? s bmse000311 2 2 1 160.5539 ? s bmse000311 2 3 1 144.5966 ? s bmse000311 2 4 1 99.3758 ? s bmse000311 2 5 1 91.8494 ? s bmse000311 2 6 1 86.2398 ? s bmse000311 2 7 1 77.0616 ? s bmse000311 2 8 1 72.38 ? s bmse000311 2 9 1 65.6502 ? s bmse000311 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 1 1 ? ? 168.9094 ? ? ? 1 1 1 C21 ? bmse000311 2 2 1 ? ? 160.5539 ? ? ? 1 1 1 C19 ? bmse000311 2 3 1 ? ? 144.5966 ? ? ? 1 1 1 C18 ? bmse000311 2 4 1 ? ? 99.3758 ? ? ? 1 1 1 C20 ? bmse000311 2 5 1 ? ? 91.8494 ? ? ? 1 1 1 C16 ? bmse000311 2 6 1 ? ? 86.2398 ? ? ? 1 1 1 C15 ? bmse000311 2 7 1 ? ? 77.0616 ? ? ? 1 1 1 C14 ? bmse000311 2 8 1 ? ? 72.38 ? ? ? 1 1 1 C13 ? bmse000311 2 9 1 ? ? 65.6502 ? ? ? 1 1 1 C17 ? bmse000311 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 ? ? bmse000311 2 2 ? ? bmse000311 2 3 ? ? bmse000311 2 4 ? ? bmse000311 2 5 ? ? bmse000311 2 6 ? ? bmse000311 2 7 ? ? bmse000311 2 8 ? ? bmse000311 2 9 ? ? bmse000311 2 10 ? ? bmse000311 2 11 ? ? bmse000311 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 33.852 ? Height bmse000311 2 2 38.547 ? Height bmse000311 2 3 86.751 ? Height bmse000311 2 4 80.968 ? Height bmse000311 2 5 98.319 ? Height bmse000311 2 6 47.461 ? Height bmse000311 2 7 41.285 ? Height bmse000311 2 8 97.616 ? Height bmse000311 2 9 93.953 ? Height bmse000311 2 10 39.226 ? Height bmse000311 2 11 35.812 ? Height bmse000311 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 1 168.912 ? bmse000311 2 2 1 160.557 ? bmse000311 2 3 1 144.600 ? bmse000311 2 4 1 99.390 ? bmse000311 2 5 1 91.861 ? bmse000311 2 6 1 86.300 ? bmse000311 2 7 1 86.227 ? bmse000311 2 8 1 77.081 ? bmse000311 2 9 1 72.401 ? bmse000311 2 10 1 65.687 ? bmse000311 2 11 1 65.653 ? bmse000311 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 bmse000311 _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" ? 27662.5172890733 ? ? bmse000311 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 ? ? bmse000311 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000311 3 2 ? ? bmse000311 3 3 ? ? bmse000311 3 4 ? ? bmse000311 3 5 ? ? bmse000311 3 6 ? ? bmse000311 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 1 144.5966 ? s bmse000311 3 2 1 99.3758 ? s bmse000311 3 3 1 91.8494 ? s bmse000311 3 4 1 86.2398 ? s bmse000311 3 5 1 77.0616 ? s bmse000311 3 6 1 72.38 ? s bmse000311 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 ? ? 144.5966 ? ? ? 1 1 1 C18 ? bmse000311 3 2 1 ? ? 99.3758 ? ? ? 1 1 1 C20 ? bmse000311 3 3 1 ? ? 91.8494 ? ? ? 1 1 1 C16 ? bmse000311 3 4 1 ? ? 86.2398 ? ? ? 1 1 1 C15 ? bmse000311 3 5 1 ? ? 77.0616 ? ? ? 1 1 1 C14 ? bmse000311 3 6 1 ? ? 72.38 ? ? ? 1 1 1 C13 ? bmse000311 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 bmse000311 _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" ? 27662.5172890733 ? ? bmse000311 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 ? ? bmse000311 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000311 4 2 ? ? bmse000311 4 3 ? ? bmse000311 4 4 ? ? bmse000311 4 5 ? ? bmse000311 4 6 ? ? bmse000311 4 7 ? ? bmse000311 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.5966 ? s bmse000311 4 2 1 99.3758 ? s bmse000311 4 3 1 91.8494 ? s bmse000311 4 4 1 86.2398 ? s bmse000311 4 5 1 77.0616 ? s bmse000311 4 6 1 72.38 ? s bmse000311 4 7 1 65.6502 ? s bmse000311 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 ? ? 144.5966 ? ? ? 1 1 1 C18 ? bmse000311 4 2 1 ? ? 99.3758 ? ? ? 1 1 1 C20 ? bmse000311 4 3 1 ? ? 91.8494 ? ? ? 1 1 1 C16 ? bmse000311 4 4 1 ? ? 86.2398 ? ? ? 1 1 1 C15 ? bmse000311 4 5 1 ? ? 77.0616 ? ? ? 1 1 1 C14 ? bmse000311 4 6 1 ? ? 72.38 ? ? ? 1 1 1 C13 ? bmse000311 4 7 1 ? ? 65.6502 ? ? ? 1 1 1 C17 ? bmse000311 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 bmse000311 _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" ? 7002.80112044818 ? ? bmse000311 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000311 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 ? ? bmse000311 5 3 $software_3 ? ? bmse000311 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000311 5 2 ? ? bmse000311 5 3 ? ? bmse000311 5 4 ? ? bmse000311 5 5 ? ? bmse000311 5 6 ? ? bmse000311 5 7 ? ? bmse000311 5 8 ? ? bmse000311 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 8.0844 ? ? bmse000311 5 1 2 144.5966 ? ? bmse000311 5 2 1 6.123 ? ? bmse000311 5 2 2 99.3758 ? ? bmse000311 5 3 1 5.996 ? ? bmse000311 5 3 2 91.8494 ? ? bmse000311 5 4 1 4.3364 ? ? bmse000311 5 4 2 77.0616 ? ? bmse000311 5 5 1 4.3364 ? ? bmse000311 5 5 2 72.38 ? ? bmse000311 5 6 1 4.2384 ? ? bmse000311 5 6 2 86.2398 ? ? bmse000311 5 7 1 4.050 ? ? bmse000311 5 7 2 65.6502 ? ? bmse000311 5 8 1 3.969 ? ? bmse000311 5 8 2 65.6502 ? ? bmse000311 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 ? ? 8.0844 ? ? ? 1 1 1 H30 ? bmse000311 5 1 2 ? ? 144.5966 ? ? ? 1 1 1 C18 ? bmse000311 5 2 1 ? ? 6.123 ? ? ? 1 1 1 H31 ? bmse000311 5 2 2 ? ? 99.3758 ? ? ? 1 1 1 C20 ? bmse000311 5 3 1 ? ? 5.996 ? ? ? 1 1 1 H25 ? bmse000311 5 3 2 ? ? 91.8494 ? ? ? 1 1 1 C16 ? bmse000311 5 4 1 ? ? 4.3364 ? ? ? 1 1 1 H22 ? bmse000311 5 4 1 ? ? 4.3364 ? ? ? 1 1 1 H23 ? bmse000311 5 4 2 ? ? 77.0616 ? ? ? 1 1 1 C14 ? bmse000311 5 5 1 ? ? 4.3364 ? ? ? 1 1 1 H22 ? bmse000311 5 5 1 ? ? 4.3364 ? ? ? 1 1 1 H23 ? bmse000311 5 5 2 ? ? 72.38 ? ? ? 1 1 1 C13 ? bmse000311 5 6 1 ? ? 4.2384 ? ? ? 1 1 1 H24 ? bmse000311 5 6 2 ? ? 86.2398 ? ? ? 1 1 1 C15 ? bmse000311 5 7 1 ? ? 4.050 ? ? ? 1 1 1 H26 "ambiguity 26,27" bmse000311 5 7 1 ? ? 4.050 ? ? ? 1 1 1 H27 "ambiguity 26,27" bmse000311 5 7 2 ? ? 65.6502 ? ? ? 1 1 1 C15 ? bmse000311 5 8 1 ? ? 3.969 ? ? ? 1 1 1 H26 "ambiguity 26,27" bmse000311 5 8 1 ? ? 3.969 ? ? ? 1 1 1 H27 "ambiguity 26,27" bmse000311 5 8 2 ? ? 65.6502 ? ? ? 1 1 1 C17 ? bmse000311 5 stop_ save_