data_bmse001128 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001128 _Entry.Title ; 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001128 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 Maria Nesterova M. . . bmse001128 2 Lawrence Clos L. J. II bmse001128 3 Christopher Stancic C. . . bmse001128 4 Mark Anderson M. E. . bmse001128 5 John Markley J. L. . bmse001128 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 Resonance Facility at Madison' NMRFAM bmse001128 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 4 bmse001128 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001128 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001128 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001128 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001128 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001128 1 2 Tanya Barrett T. . bmse001128 1 3 Dennis Benson D. A. bmse001128 1 4 Stephen Bryant S. H. bmse001128 1 5 Kathi Canese K. . bmse001128 1 6 Vyacheslav Chetvenin V. . bmse001128 1 7 Deanna Church D. M. bmse001128 1 8 Michael DiCuccio M. . bmse001128 1 9 Ron Edgar R. . bmse001128 1 10 Scott Federhen S. . bmse001128 1 11 Lewis Geer L. Y. bmse001128 1 13 Yuri Kapustin Y. . bmse001128 1 14 Oleg Khovayko O. . bmse001128 1 15 David Landsman D. . bmse001128 1 16 David Lipman D. J. bmse001128 1 17 Thomas Madden T. L. bmse001128 1 18 Donna Maglott D. R. bmse001128 1 19 James Ostell J. . bmse001128 1 20 Vadim Miller V. . bmse001128 1 21 Kim Pruitt K. D. bmse001128 1 22 Gregory Schuler G. D. bmse001128 1 23 Edwin Sequeira E. . bmse001128 1 24 Steven Sherry S. T. bmse001128 1 25 Karl Sirotkin K. . bmse001128 1 26 Alexandre Souvorov A. . bmse001128 1 27 Grigory Starchenko G. . bmse001128 1 28 Roman Tatusov R. L. bmse001128 1 29 Tatiana Tatusova T. A. bmse001128 1 30 Lukas Wagner L. . bmse001128 1 31 Eugene Yaschenko E. . bmse001128 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001128 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001128 2 2 M Jofre M. F. . bmse001128 2 3 James Ellinger J. J. . bmse001128 2 4 William Westler W. M. . bmse001128 2 5 John Markley J. L. . bmse001128 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001128 _Assembly.ID 1 _Assembly.Name 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 1 $entity_1 yes native no no bmse001128 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001128 O31 O bmse001128 1 2 1 1 1 1 BMET001128 C29 C bmse001128 1 3 1 1 1 1 BMET001128 C30 C bmse001128 1 4 1 1 1 1 BMET001128 C22 C bmse001128 1 5 1 1 1 1 BMET001128 C28 C bmse001128 1 6 1 1 1 1 BMET001128 C24 C bmse001128 1 7 1 1 1 1 BMET001128 C25 C bmse001128 1 8 1 1 1 1 BMET001128 C23 C bmse001128 1 9 1 1 1 1 BMET001128 C18 C bmse001128 1 10 1 1 1 1 BMET001128 C19 C bmse001128 1 11 1 1 1 1 BMET001128 C14 C bmse001128 1 12 1 1 1 1 BMET001128 C15 C bmse001128 1 13 1 1 1 1 BMET001128 C27 C bmse001128 1 14 1 1 1 1 BMET001128 C12 C bmse001128 1 15 1 1 1 1 BMET001128 C13 C bmse001128 1 16 1 1 1 1 BMET001128 C17 C bmse001128 1 17 1 1 1 1 BMET001128 C21 C bmse001128 1 18 1 1 1 1 BMET001128 C7 C bmse001128 1 19 1 1 1 1 BMET001128 C8 C bmse001128 1 20 1 1 1 1 BMET001128 C26 C bmse001128 1 21 1 1 1 1 BMET001128 C16 C bmse001128 1 22 1 1 1 1 BMET001128 C6 C bmse001128 1 23 1 1 1 1 BMET001128 C4 C bmse001128 1 24 1 1 1 1 BMET001128 C5 C bmse001128 1 25 1 1 1 1 BMET001128 C11 C bmse001128 1 26 1 1 1 1 BMET001128 C3 C bmse001128 1 27 1 1 1 1 BMET001128 C9 C bmse001128 1 28 1 1 1 1 BMET001128 C10 C bmse001128 1 29 1 1 1 1 BMET001128 C20 C bmse001128 1 30 1 1 1 1 BMET001128 C1 C bmse001128 1 31 1 1 1 1 BMET001128 C2 C bmse001128 1 32 1 1 1 1 BMET001128 H81 H bmse001128 1 33 1 1 1 1 BMET001128 H78 H bmse001128 1 34 1 1 1 1 BMET001128 H79 H bmse001128 1 35 1 1 1 1 BMET001128 H73 H bmse001128 1 36 1 1 1 1 BMET001128 H74 H bmse001128 1 37 1 1 1 1 BMET001128 H75 H bmse001128 1 38 1 1 1 1 BMET001128 H76 H bmse001128 1 39 1 1 1 1 BMET001128 H65 H bmse001128 1 40 1 1 1 1 BMET001128 H66 H bmse001128 1 41 1 1 1 1 BMET001128 H67 H bmse001128 1 42 1 1 1 1 BMET001128 H68 H bmse001128 1 43 1 1 1 1 BMET001128 H61 H bmse001128 1 44 1 1 1 1 BMET001128 H62 H bmse001128 1 45 1 1 1 1 BMET001128 H63 H bmse001128 1 46 1 1 1 1 BMET001128 H64 H bmse001128 1 47 1 1 1 1 BMET001128 H71 H bmse001128 1 48 1 1 1 1 BMET001128 H72 H bmse001128 1 49 1 1 1 1 BMET001128 H77 H bmse001128 1 50 1 1 1 1 BMET001128 H51 H bmse001128 1 51 1 1 1 1 BMET001128 H52 H bmse001128 1 52 1 1 1 1 BMET001128 H50 H bmse001128 1 53 1 1 1 1 BMET001128 H53 H bmse001128 1 54 1 1 1 1 BMET001128 H54 H bmse001128 1 55 1 1 1 1 BMET001128 H55 H bmse001128 1 56 1 1 1 1 BMET001128 H80 H bmse001128 1 57 1 1 1 1 BMET001128 H69 H bmse001128 1 58 1 1 1 1 BMET001128 H70 H bmse001128 1 59 1 1 1 1 BMET001128 H48 H bmse001128 1 60 1 1 1 1 BMET001128 H47 H bmse001128 1 61 1 1 1 1 BMET001128 H49 H bmse001128 1 62 1 1 1 1 BMET001128 H41 H bmse001128 1 63 1 1 1 1 BMET001128 H43 H bmse001128 1 64 1 1 1 1 BMET001128 H42 H bmse001128 1 65 1 1 1 1 BMET001128 H46 H bmse001128 1 66 1 1 1 1 BMET001128 H44 H bmse001128 1 67 1 1 1 1 BMET001128 H45 H bmse001128 1 68 1 1 1 1 BMET001128 H59 H bmse001128 1 69 1 1 1 1 BMET001128 H60 H bmse001128 1 70 1 1 1 1 BMET001128 H38 H bmse001128 1 71 1 1 1 1 BMET001128 H40 H bmse001128 1 72 1 1 1 1 BMET001128 H39 H bmse001128 1 73 1 1 1 1 BMET001128 H56 H bmse001128 1 74 1 1 1 1 BMET001128 H57 H bmse001128 1 75 1 1 1 1 BMET001128 H58 H bmse001128 1 76 1 1 1 1 BMET001128 H32 H bmse001128 1 77 1 1 1 1 BMET001128 H34 H bmse001128 1 78 1 1 1 1 BMET001128 H33 H bmse001128 1 79 1 1 1 1 BMET001128 H35 H bmse001128 1 80 1 1 1 1 BMET001128 H36 H bmse001128 1 81 1 1 1 1 BMET001128 H37 H bmse001128 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001128 _Entity.ID 1 _Entity.Name 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol _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.Nonpolymer_comp_ID BMET001128 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 426.717400000001 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001128 $chem_comp_1 bmse001128 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001128 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001128 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001128 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001128 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001128 _Chem_comp.ID BMET001128 _Chem_comp.Provenance BMRB _Chem_comp.Name 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001128 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 81 _Chem_comp.Number_atoms_nh 31 _Chem_comp.InChI_code InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C30H50O _Chem_comp.Formula_weight 426.717400000001 _Chem_comp.Formula_mono_iso_wt_nat 426.386166220001 _Chem_comp.Formula_mono_iso_wt_13C 456.486811360002 _Chem_comp.Formula_mono_iso_wt_15N 426.386166220001 _Chem_comp.Formula_mono_iso_wt_13C_15N 456.486811360002 _Chem_comp.Image_file_name bmse001128.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001128.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Lanosterol from Natural Source' name bmse001128 BMET001128 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CAHGCLMLTWQZNJ-UDJFBIGMSA-N INCHI_KEY OpenBabel 2.3.2 bmse001128 BMET001128 CAHGCLMLTWQZNJ-UDJFBIGMSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001128 BMET001128 CAHGCLMLTWQZNJ-UDJFBIGMSA-N INCHI_KEY RDKit 2015.09.2 bmse001128 BMET001128 CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C SMILES OpenBabel 2.3.2 bmse001128 BMET001128 CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001128 BMET001128 CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3 SMILES_CANONICAL RDKit 2015.09.2 bmse001128 BMET001128 CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 SMILES_ISOMERIC RDKit 2015.09.2 bmse001128 BMET001128 CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001128 BMET001128 CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001128 BMET001128 ; InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001128 BMET001128 ; InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001128 BMET001128 ; InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001128 BMET001128 OC1C(C)(C)C2C(C)(C3=C(C4(C)C(C)(C(C(CCC=C(C)C)C)CC4)CC3)CC2)CC1 SMILES RDKit 2015.09.2 bmse001128 BMET001128 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1 INCHI ALATIS 1.0 bmse001128 BMET001128 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (3S,5R,10S,13R,14R,17R)-17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001128 BMET001128 ; (3S,5R,10S,13R,14R,17R)-17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001128 BMET001128 ; (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_CAS_NAME na na bmse001128 BMET001128 ; (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_NAME na na bmse001128 BMET001128 ; (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001128 BMET001128 ; (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001128 BMET001128 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001128 BMET001128 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O31 O N 0 no 2.5357 -3.2258 1 bmse001128 BMET001128 C29 C R 0 no 7.9288 -0.1735 2 bmse001128 BMET001128 C30 C R 0 no 7.9288 -1.1735 3 bmse001128 BMET001128 C22 C R 0 no 8.875 0.1313 4 bmse001128 BMET001128 C28 C S 0 no 5.2868 -1.6803 5 bmse001128 BMET001128 C24 C N 0 no 7.0628 -1.6735 6 bmse001128 BMET001128 C25 C R 0 no 5.2787 -2.7219 7 bmse001128 BMET001128 C23 C N 0 no 6.1968 -1.1735 8 bmse001128 BMET001128 C18 C N 0 no 8.875 -1.4782 9 bmse001128 BMET001128 C19 C N 0 no 7.0628 0.3265 10 bmse001128 BMET001128 C14 C N 0 no 9.4586 -0.6735 11 bmse001128 BMET001128 C15 C N 0 no 6.1968 -0.1735 12 bmse001128 BMET001128 C27 C N 0 no 4.3433 -3.2716 13 bmse001128 BMET001128 C12 C N 0 no 7.0789 -2.715 14 bmse001128 BMET001128 C13 C N 0 no 6.1808 -3.2427 15 bmse001128 BMET001128 C17 C N 0 no 4.3599 -1.1162 16 bmse001128 BMET001128 C21 C N 0 no 9.1857 1.0818 17 bmse001128 BMET001128 C7 C N 0 no 7.9288 0.8265 18 bmse001128 BMET001128 C8 C N 0 no 7.9288 -2.1735 19 bmse001128 BMET001128 C26 C S 0 no 3.4037 -2.7291 20 bmse001128 BMET001128 C16 C N 0 no 3.412 -1.6442 21 bmse001128 BMET001128 C6 C N 0 no 5.2945 -0.6803 22 bmse001128 BMET001128 C4 C N 0 no 3.8467 -4.1396 23 bmse001128 BMET001128 C5 C N 0 no 4.8466 -4.1357 24 bmse001128 BMET001128 C11 C N 0 no 10.1642 1.288 25 bmse001128 BMET001128 C3 C N 0 no 8.5179 1.8261 26 bmse001128 BMET001128 C9 C N 0 no 10.4749 2.2385 27 bmse001128 BMET001128 C10 C N 0 no 11.4534 2.4448 28 bmse001128 BMET001128 C20 C N 0 no 11.764 3.3953 29 bmse001128 BMET001128 C1 C N 0 no 12.7425 3.6015 30 bmse001128 BMET001128 C2 C N 0 no 11.0962 4.1396 31 bmse001128 BMET001128 H81 H N 0 no 9.4875 0.2275 32 bmse001128 BMET001128 H78 H N 0 no 5.282 -3.5719 33 bmse001128 BMET001128 H79 H N 0 no 8.624 -2.0451 34 bmse001128 BMET001128 H73 H N 0 no 9.4124 -1.7874 35 bmse001128 BMET001128 H74 H N 0 no 7.4613 0.8015 36 bmse001128 BMET001128 H75 H N 0 no 6.6643 0.8015 37 bmse001128 BMET001128 H76 H N 0 no 9.9195 -1.0882 38 bmse001128 BMET001128 H65 H N 0 no 9.9195 -0.2587 39 bmse001128 BMET001128 H66 H N 0 no 5.9847 0.4092 40 bmse001128 BMET001128 H67 H N 0 no 5.5862 -0.2811 41 bmse001128 BMET001128 H68 H N 0 no 7.2969 -3.2954 42 bmse001128 BMET001128 H61 H N 0 no 7.688 -2.5995 43 bmse001128 BMET001128 H62 H N 0 no 5.7835 -3.7187 44 bmse001128 BMET001128 H63 H N 0 no 6.5818 -3.7156 45 bmse001128 BMET001128 H64 H N 0 no 4.7681 -0.6496 46 bmse001128 BMET001128 H71 H N 0 no 3.97 -0.6342 47 bmse001128 BMET001128 H72 H N 0 no 9.3783 1.6711 48 bmse001128 BMET001128 H77 H N 0 no 8.5488 0.8265 49 bmse001128 BMET001128 H51 H N 0 no 7.9288 1.4465 50 bmse001128 BMET001128 H52 H N 0 no 7.3088 0.8265 51 bmse001128 BMET001128 H50 H N 0 no 7.3088 -2.1735 52 bmse001128 BMET001128 H53 H N 0 no 7.9288 -2.7935 53 bmse001128 BMET001128 H54 H N 0 no 8.5488 -2.1735 54 bmse001128 BMET001128 H55 H N 0 no 3.4025 -3.3491 55 bmse001128 BMET001128 H80 H N 0 no 3.2075 -1.0589 56 bmse001128 BMET001128 H69 H N 0 no 2.8004 -1.7456 57 bmse001128 BMET001128 H70 H N 0 no 5.9145 -0.6851 58 bmse001128 BMET001128 H48 H N 0 no 5.2993 -0.0604 59 bmse001128 BMET001128 H47 H N 0 no 4.6745 -0.6756 60 bmse001128 BMET001128 H49 H N 0 no 4.3109 -4.4478 61 bmse001128 BMET001128 H41 H N 0 no 3.3085 -3.8316 62 bmse001128 BMET001128 H43 H N 0 no 3.5387 -4.6777 63 bmse001128 BMET001128 H42 H N 0 no 5.1587 -4.6715 64 bmse001128 BMET001128 H46 H N 0 no 5.3824 -3.8236 65 bmse001128 BMET001128 H44 H N 0 no 4.3848 -4.4475 66 bmse001128 BMET001128 H45 H N 0 no 10.1848 0.6684 67 bmse001128 BMET001128 H59 H N 0 no 10.778 1.2007 68 bmse001128 BMET001128 H60 H N 0 no 8.9793 2.2402 69 bmse001128 BMET001128 H38 H N 0 no 8.1038 2.2876 70 bmse001128 BMET001128 H40 H N 0 no 8.0564 1.412 71 bmse001128 BMET001128 H39 H N 0 no 2.0 -2.9137 72 bmse001128 BMET001128 H56 H N 0 no 10.4543 2.8582 73 bmse001128 BMET001128 H57 H N 0 no 9.8611 2.3259 74 bmse001128 BMET001128 H58 H N 0 no 11.8674 1.9833 75 bmse001128 BMET001128 H32 H N 0 no 11.5577 4.5536 76 bmse001128 BMET001128 H34 H N 0 no 10.6821 4.601 77 bmse001128 BMET001128 H33 H N 0 no 10.6347 3.7255 78 bmse001128 BMET001128 H35 H N 0 no 12.8704 2.9948 79 bmse001128 BMET001128 H36 H N 0 no 13.3492 3.7294 80 bmse001128 BMET001128 H37 H N 0 no 12.6147 4.2082 81 bmse001128 BMET001128 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C26 O31 no N 1 bmse001128 BMET001128 2 covalent SING O31 H39 no N 2 bmse001128 BMET001128 3 covalent SING C29 C30 no N 3 bmse001128 BMET001128 4 covalent SING C29 C22 no N 4 bmse001128 BMET001128 5 covalent SING C29 C19 no N 5 bmse001128 BMET001128 6 covalent SING C29 C7 no N 6 bmse001128 BMET001128 7 covalent SING C30 C24 no N 7 bmse001128 BMET001128 8 covalent SING C30 C18 no N 8 bmse001128 BMET001128 9 covalent SING C30 C8 no N 9 bmse001128 BMET001128 10 covalent SING C22 C14 no N 10 bmse001128 BMET001128 11 covalent SING C22 C21 no N 11 bmse001128 BMET001128 12 covalent SING C22 H81 no N 12 bmse001128 BMET001128 13 covalent SING C28 C25 no N 13 bmse001128 BMET001128 14 covalent SING C28 C23 no N 14 bmse001128 BMET001128 15 covalent SING C28 C17 no N 15 bmse001128 BMET001128 16 covalent SING C28 C6 no N 16 bmse001128 BMET001128 17 covalent DOUB C24 C23 no N 17 bmse001128 BMET001128 18 covalent SING C24 C12 no N 18 bmse001128 BMET001128 19 covalent SING C25 C27 no N 19 bmse001128 BMET001128 20 covalent SING C25 C13 no N 20 bmse001128 BMET001128 21 covalent SING C25 H78 no N 21 bmse001128 BMET001128 22 covalent SING C23 C15 no N 22 bmse001128 BMET001128 23 covalent SING C18 C14 no N 23 bmse001128 BMET001128 24 covalent SING C18 H79 no N 24 bmse001128 BMET001128 25 covalent SING C18 H73 no N 25 bmse001128 BMET001128 26 covalent SING C19 C15 no N 26 bmse001128 BMET001128 27 covalent SING C19 H74 no N 27 bmse001128 BMET001128 28 covalent SING C19 H75 no N 28 bmse001128 BMET001128 29 covalent SING C14 H76 no N 29 bmse001128 BMET001128 30 covalent SING C14 H65 no N 30 bmse001128 BMET001128 31 covalent SING C15 H66 no N 31 bmse001128 BMET001128 32 covalent SING C15 H67 no N 32 bmse001128 BMET001128 33 covalent SING C27 C26 no N 33 bmse001128 BMET001128 34 covalent SING C27 C4 no N 34 bmse001128 BMET001128 35 covalent SING C27 C5 no N 35 bmse001128 BMET001128 36 covalent SING C12 C13 no N 36 bmse001128 BMET001128 37 covalent SING C12 H68 no N 37 bmse001128 BMET001128 38 covalent SING C12 H61 no N 38 bmse001128 BMET001128 39 covalent SING C13 H62 no N 39 bmse001128 BMET001128 40 covalent SING C13 H63 no N 40 bmse001128 BMET001128 41 covalent SING C17 C16 no N 41 bmse001128 BMET001128 42 covalent SING C17 H64 no N 42 bmse001128 BMET001128 43 covalent SING C17 H71 no N 43 bmse001128 BMET001128 44 covalent SING C21 C11 no N 44 bmse001128 BMET001128 45 covalent SING C21 C3 no N 45 bmse001128 BMET001128 46 covalent SING C21 H72 no N 46 bmse001128 BMET001128 47 covalent SING C7 H77 no N 47 bmse001128 BMET001128 48 covalent SING C7 H51 no N 48 bmse001128 BMET001128 49 covalent SING C7 H52 no N 49 bmse001128 BMET001128 50 covalent SING C8 H50 no N 50 bmse001128 BMET001128 51 covalent SING C8 H53 no N 51 bmse001128 BMET001128 52 covalent SING C8 H54 no N 52 bmse001128 BMET001128 53 covalent SING C26 C16 no N 53 bmse001128 BMET001128 54 covalent SING C26 H55 no N 54 bmse001128 BMET001128 55 covalent SING C16 H80 no N 55 bmse001128 BMET001128 56 covalent SING C16 H69 no N 56 bmse001128 BMET001128 57 covalent SING C6 H70 no N 57 bmse001128 BMET001128 58 covalent SING C6 H48 no N 58 bmse001128 BMET001128 59 covalent SING C6 H47 no N 59 bmse001128 BMET001128 60 covalent SING C4 H41 no N 60 bmse001128 BMET001128 61 covalent SING C4 H43 no N 61 bmse001128 BMET001128 62 covalent SING C4 H44 no N 62 bmse001128 BMET001128 63 covalent SING C5 H49 no N 63 bmse001128 BMET001128 64 covalent SING C5 H42 no N 64 bmse001128 BMET001128 65 covalent SING C5 H46 no N 65 bmse001128 BMET001128 66 covalent SING C11 C9 no N 66 bmse001128 BMET001128 67 covalent SING C11 H45 no N 67 bmse001128 BMET001128 68 covalent SING C11 H59 no N 68 bmse001128 BMET001128 69 covalent SING C3 H60 no N 69 bmse001128 BMET001128 70 covalent SING C3 H38 no N 70 bmse001128 BMET001128 71 covalent SING C3 H40 no N 71 bmse001128 BMET001128 72 covalent SING C9 C10 no N 72 bmse001128 BMET001128 73 covalent SING C9 H56 no N 73 bmse001128 BMET001128 74 covalent SING C9 H57 no N 74 bmse001128 BMET001128 75 covalent DOUB C10 C20 no N 75 bmse001128 BMET001128 76 covalent SING C10 H58 no N 76 bmse001128 BMET001128 77 covalent SING C20 C1 no N 77 bmse001128 BMET001128 78 covalent SING C20 C2 no N 78 bmse001128 BMET001128 79 covalent SING C1 H35 no N 79 bmse001128 BMET001128 80 covalent SING C1 H36 no N 80 bmse001128 BMET001128 81 covalent SING C1 H37 no N 81 bmse001128 BMET001128 82 covalent SING C2 H32 no N 82 bmse001128 BMET001128 83 covalent SING C2 H34 no N 83 bmse001128 BMET001128 84 covalent SING C2 H33 no N 84 bmse001128 BMET001128 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_01107 . bmse001128 BMET001128 yes PubChem 6606 cid bmse001128 BMET001128 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001128 BMET001128 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001128 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Lanosterol from Natural Source' S446793 bmse001128 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001128 1 3 TMS . . . . . reference 0.05 % . . . bmse001128 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001128 _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 pressure 1 . atm bmse001128 1 temperature 298 0.1 K bmse001128 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001128 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001128 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001128 1 'data analysis' bmse001128 1 'peak picking' bmse001128 1 processing bmse001128 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001128 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001128 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001128 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001128 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001128 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001128 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001128 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001128 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001128 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001128 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001128 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001128 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001128 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001128 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001128 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001128 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001128 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001128 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001128 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001128 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001128 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001128 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001128 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001128 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001128 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001128 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001128 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001128 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001128 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001128 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001128 _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 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001128 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001128 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 1 2 bmse001128 1 3 bmse001128 1 4 bmse001128 1 5 bmse001128 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.62 'relative height' bmse001128 1 2 12.55 'relative height' bmse001128 1 3 15.00 'relative height' bmse001128 1 4 5.01 'relative height' bmse001128 1 5 5.76 'relative height' bmse001128 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 125.2569 bmse001128 1 2 1 79.0060 bmse001128 1 3 1 50.3851 bmse001128 1 4 1 36.2850 bmse001128 1 5 1 28.0294 bmse001128 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001128 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001128 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001128 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 3 2 bmse001128 3 3 bmse001128 3 4 bmse001128 3 5 bmse001128 3 6 bmse001128 3 7 bmse001128 3 8 bmse001128 3 9 bmse001128 3 10 bmse001128 3 11 bmse001128 3 12 bmse001128 3 13 bmse001128 3 14 bmse001128 3 15 bmse001128 3 16 bmse001128 3 17 bmse001128 3 18 bmse001128 3 19 bmse001128 3 20 bmse001128 3 21 bmse001128 3 22 bmse001128 3 23 bmse001128 3 24 bmse001128 3 25 bmse001128 3 26 bmse001128 3 27 bmse001128 3 28 bmse001128 3 29 bmse001128 3 30 bmse001128 3 31 bmse001128 3 32 bmse001128 3 33 bmse001128 3 34 bmse001128 3 35 bmse001128 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.97 'relative height' bmse001128 3 2 0.56 'relative height' bmse001128 3 3 0.74 'relative height' bmse001128 3 4 1.40 'relative height' bmse001128 3 5 1.96 'relative height' bmse001128 3 6 2.04 'relative height' bmse001128 3 7 1.09 'relative height' bmse001128 3 8 1.00 'relative height' bmse001128 3 9 0.86 'relative height' bmse001128 3 10 0.57 'relative height' bmse001128 3 11 2.33 'relative height' bmse001128 3 12 1.03 'relative height' bmse001128 3 13 0.83 'relative height' bmse001128 3 14 0.58 'relative height' bmse001128 3 15 1.26 'relative height' bmse001128 3 16 1.31 'relative height' bmse001128 3 17 1.51 'relative height' bmse001128 3 18 1.79 'relative height' bmse001128 3 19 1.21 'relative height' bmse001128 3 20 0.78 'relative height' bmse001128 3 21 1.31 'relative height' bmse001128 3 22 1.29 'relative height' bmse001128 3 23 1.97 'relative height' bmse001128 3 24 1.57 'relative height' bmse001128 3 25 1.08 'relative height' bmse001128 3 26 1.40 'relative height' bmse001128 3 27 1.45 'relative height' bmse001128 3 28 0.96 'relative height' bmse001128 3 29 1.95 'relative height' bmse001128 3 30 1.94 'relative height' bmse001128 3 31 1.55 'relative height' bmse001128 3 32 1.26 'relative height' bmse001128 3 33 1.49 'relative height' bmse001128 3 34 1.57 'relative height' bmse001128 3 35 1.92 'relative height' bmse001128 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 134.3685 bmse001128 3 2 1 134.3454 bmse001128 3 3 1 130.9359 bmse001128 3 4 1 125.2270 bmse001128 3 5 1 78.9776 bmse001128 3 6 1 50.3594 bmse001128 3 7 1 49.7819 bmse001128 3 8 1 44.4419 bmse001128 3 9 1 44.4203 bmse001128 3 10 1 39.4999 bmse001128 3 11 1 38.8703 bmse001128 3 12 1 36.9851 bmse001128 3 13 1 36.4713 bmse001128 3 14 1 36.4489 bmse001128 3 15 1 36.3411 bmse001128 3 16 1 36.2544 bmse001128 3 17 1 35.5598 bmse001128 3 18 1 30.9502 bmse001128 3 19 1 30.8297 bmse001128 3 20 1 29.7063 bmse001128 3 21 1 28.1971 bmse001128 3 22 1 27.9484 bmse001128 3 23 1 27.8210 bmse001128 3 24 1 26.4763 bmse001128 3 25 1 25.7405 bmse001128 3 26 1 24.9016 bmse001128 3 27 1 24.2440 bmse001128 3 28 1 22.5458 bmse001128 3 29 1 20.9849 bmse001128 3 30 1 19.1346 bmse001128 3 31 1 18.6218 bmse001128 3 32 1 18.2365 bmse001128 3 33 1 17.6390 bmse001128 3 34 1 15.7248 bmse001128 3 35 1 15.4199 bmse001128 3 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001128 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001128 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001128 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 5 2 bmse001128 5 3 bmse001128 5 4 bmse001128 5 5 bmse001128 5 6 bmse001128 5 7 bmse001128 5 8 bmse001128 5 9 bmse001128 5 10 bmse001128 5 11 bmse001128 5 12 bmse001128 5 13 bmse001128 5 14 bmse001128 5 15 bmse001128 5 16 bmse001128 5 17 bmse001128 5 18 bmse001128 5 19 bmse001128 5 20 bmse001128 5 21 bmse001128 5 22 bmse001128 5 23 bmse001128 5 24 bmse001128 5 25 bmse001128 5 26 bmse001128 5 27 bmse001128 5 28 bmse001128 5 29 bmse001128 5 30 bmse001128 5 31 bmse001128 5 32 bmse001128 5 33 bmse001128 5 34 bmse001128 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 696.62 'relative height' bmse001128 5 2 784.63 'relative height' bmse001128 5 3 308.94 'relative height' bmse001128 5 4 1065.53 'relative height' bmse001128 5 5 -439.84 'relative height' bmse001128 5 6 230.61 'relative height' bmse001128 5 7 -486.08 'relative height' bmse001128 5 8 -752.06 'relative height' bmse001128 5 9 395.87 'relative height' bmse001128 5 10 -1499.34 'relative height' bmse001128 5 11 -1253.16 'relative height' bmse001128 5 12 -1244.99 'relative height' bmse001128 5 13 -429.12 'relative height' bmse001128 5 14 -378.29 'relative height' bmse001128 5 15 -677.67 'relative height' bmse001128 5 16 470.11 'relative height' bmse001128 5 17 1532.27 'relative height' bmse001128 5 18 -1408.35 'relative height' bmse001128 5 19 -1306.74 'relative height' bmse001128 5 20 667.63 'relative height' bmse001128 5 21 -987.67 'relative height' bmse001128 5 22 317.74 'relative height' bmse001128 5 23 1045.40 'relative height' bmse001128 5 24 -252.57 'relative height' bmse001128 5 25 301.26 'relative height' bmse001128 5 26 339.35 'relative height' bmse001128 5 27 -1240.94 'relative height' bmse001128 5 28 1959.66 'relative height' bmse001128 5 29 514.70 'relative height' bmse001128 5 30 760.54 'relative height' bmse001128 5 31 -1252.19 'relative height' bmse001128 5 32 562.81 'relative height' bmse001128 5 33 1031.17 'relative height' bmse001128 5 34 1895.40 'relative height' bmse001128 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 125.2832 bmse001128 5 2 1 79.0309 bmse001128 5 3 1 50.5164 bmse001128 5 4 1 50.4059 bmse001128 5 5 1 39.5538 bmse001128 5 6 1 36.5207 bmse001128 5 7 1 36.4970 bmse001128 5 8 1 36.3888 bmse001128 5 9 1 36.3065 bmse001128 5 10 1 35.6082 bmse001128 5 11 1 30.9982 bmse001128 5 12 1 30.8817 bmse001128 5 13 1 29.7549 bmse001128 5 14 1 28.2646 bmse001128 5 15 1 28.2452 bmse001128 5 16 1 28.0494 bmse001128 5 17 1 27.9985 bmse001128 5 18 1 27.8686 bmse001128 5 19 1 26.5245 bmse001128 5 20 1 25.7940 bmse001128 5 21 1 24.9490 bmse001128 5 22 1 24.3074 bmse001128 5 23 1 24.2914 bmse001128 5 24 1 24.1456 bmse001128 5 25 1 22.8942 bmse001128 5 26 1 22.5942 bmse001128 5 27 1 21.0325 bmse001128 5 28 1 19.1822 bmse001128 5 29 1 18.7628 bmse001128 5 30 1 18.6693 bmse001128 5 31 1 18.2857 bmse001128 5 32 1 17.6863 bmse001128 5 33 1 15.7778 bmse001128 5 34 1 15.4677 bmse001128 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001128 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001128 6 2 H 1 'Full H' 12.99 ppm bmse001128 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001128 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 6 2 bmse001128 6 3 bmse001128 6 4 bmse001128 6 5 bmse001128 6 6 bmse001128 6 7 bmse001128 6 8 bmse001128 6 9 bmse001128 6 10 bmse001128 6 11 bmse001128 6 12 bmse001128 6 13 bmse001128 6 14 bmse001128 6 15 bmse001128 6 16 bmse001128 6 17 bmse001128 6 18 bmse001128 6 19 bmse001128 6 20 bmse001128 6 21 bmse001128 6 22 bmse001128 6 23 bmse001128 6 24 bmse001128 6 25 bmse001128 6 26 bmse001128 6 27 bmse001128 6 28 bmse001128 6 29 bmse001128 6 30 bmse001128 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 35807.06 'absolute height' bmse001128 6 2 78476.80 'absolute height' bmse001128 6 3 64960.71 'absolute height' bmse001128 6 4 35640.67 'absolute height' bmse001128 6 5 27839.37 'absolute height' bmse001128 6 6 50247.92 'absolute height' bmse001128 6 7 49924.83 'absolute height' bmse001128 6 8 45018.07 'absolute height' bmse001128 6 9 49345.98 'absolute height' bmse001128 6 10 43812.22 'absolute height' bmse001128 6 11 88101.08 'absolute height' bmse001128 6 12 115075.42 'absolute height' bmse001128 6 13 248076.46 'absolute height' bmse001128 6 14 32041.84 'absolute height' bmse001128 6 15 38019.08 'absolute height' bmse001128 6 16 42864.26 'absolute height' bmse001128 6 17 126656.10 'absolute height' bmse001128 6 18 93836.90 'absolute height' bmse001128 6 19 250045.41 'absolute height' bmse001128 6 20 151982.05 'absolute height' bmse001128 6 21 96551.27 'absolute height' bmse001128 6 22 237794.37 'absolute height' bmse001128 6 23 176415.26 'absolute height' bmse001128 6 24 32481.88 'absolute height' bmse001128 6 25 52460.77 'absolute height' bmse001128 6 26 207765.94 'absolute height' bmse001128 6 27 180110.28 'absolute height' bmse001128 6 28 24396.27 'absolute height' bmse001128 6 29 19173.34 'absolute height' bmse001128 6 30 39120.16 'absolute height' bmse001128 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 125.3618 bmse001128 6 1 2 5.1004 bmse001128 6 2 1 79.0387 bmse001128 6 2 2 3.2300 bmse001128 6 3 1 50.3526 bmse001128 6 3 2 1.0467 bmse001128 6 4 1 39.4244 bmse001128 6 4 2 1.1227 bmse001128 6 5 1 36.4054 bmse001128 6 5 2 1.0122 bmse001128 6 6 1 36.4646 bmse001128 6 6 2 1.3779 bmse001128 6 7 1 35.5175 bmse001128 6 7 2 1.2206 bmse001128 6 8 1 35.7543 bmse001128 6 8 2 1.7309 bmse001128 6 9 1 30.8410 bmse001128 6 9 2 1.1780 bmse001128 6 10 1 30.7818 bmse001128 6 10 2 1.5820 bmse001128 6 11 1 30.9594 bmse001128 6 11 2 1.7011 bmse001128 6 12 1 29.6571 bmse001128 6 12 2 1.2461 bmse001128 6 13 1 27.9996 bmse001128 6 13 2 0.9994 bmse001128 6 14 1 28.1180 bmse001128 6 14 2 1.3056 bmse001128 6 15 1 27.8812 bmse001128 6 15 2 1.5778 bmse001128 6 16 1 27.8220 bmse001128 6 16 2 1.6799 bmse001128 6 17 1 26.5197 bmse001128 6 17 2 2.0413 bmse001128 6 18 1 25.6910 bmse001128 6 18 2 1.6884 bmse001128 6 19 1 24.2111 bmse001128 6 19 2 0.8718 bmse001128 6 20 1 22.7904 bmse001128 6 20 2 0.8676 bmse001128 6 21 1 20.8369 bmse001128 6 21 2 2.0116 bmse001128 6 22 1 19.0018 bmse001128 6 22 2 0.9824 bmse001128 6 23 1 18.4691 bmse001128 6 23 2 0.9101 bmse001128 6 24 1 18.2915 bmse001128 6 24 2 1.5140 bmse001128 6 25 1 18.1731 bmse001128 6 25 2 1.6799 bmse001128 6 26 1 15.6869 bmse001128 6 26 2 0.6890 bmse001128 6 27 1 15.3317 bmse001128 6 27 2 0.8123 bmse001128 6 28 1 24.8030 bmse001128 6 28 2 1.8500 bmse001128 6 29 1 24.8030 bmse001128 6 29 2 2.0371 bmse001128 6 30 1 28.1772 bmse001128 6 30 2 1.9180 bmse001128 6 stop_ save_