data_bmse000374 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000374 _Entry.Title lanosterol _Entry.Version_type original _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2008-01-21 _Entry.Original_release_date 2008-01-21 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000374 _Entry.BMRB_internal_directory_name lanosterol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000374 2 Mark Anderson E. bmse000374 3 John Markley L. bmse000374 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000374 stop_ loop_ _Data_set.Entry_ID bmse000374 stop_ loop_ _Datum.Entry_ID bmse000374 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-01-21 2008-01-21 original BMRB 'Original spectra from MMC' bmse000374 2 2008-01-22 2008-01-22 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000374 3 2008-02-28 2008-02-28 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000374 3 2008-03-18 2008-03-18 update BMRB "Removed from collection at author's request" bmse000374 5 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000374 6 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000374 7 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000374 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000374 _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 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 D. Wheeler D. L. bmse000374 1 2 T. Barrett T. ? bmse000374 1 3 D. Benson D. A. bmse000374 1 4 S. Bryant S. H. bmse000374 1 5 K. Canese K. ? bmse000374 1 6 V. Chetvenin V. ? bmse000374 1 7 D. Church D. M. bmse000374 1 8 M. DiCuccio M. ? bmse000374 1 9 R. Edgar R. ? bmse000374 1 10 S. Federhen S. ? bmse000374 1 11 L. Geer L. Y. bmse000374 1 12 W. Helmberg W. ? bmse000374 1 13 Y. Kapustin Y. ? bmse000374 1 14 D. Kenton D. L. bmse000374 1 15 O. Khovayko O. ? bmse000374 1 16 D. Lipman D. J. bmse000374 1 17 T. Madden T. L. bmse000374 1 18 D. Maglott D. R. bmse000374 1 19 J. Ostell J. ? bmse000374 1 20 K. Pruitt K. D. bmse000374 1 21 G. Schuler G. D. bmse000374 1 22 L. Schriml L. M. bmse000374 1 23 E. Sequeira E. ? bmse000374 1 24 S. Sherry S. T. bmse000374 1 25 K. Sirotkin K. ? bmse000374 1 26 A. Souvorov A. ? bmse000374 1 27 G. Starchenko G. ? bmse000374 1 28 T. Suzek T. O. bmse000374 1 29 R. Tatusov R. ? bmse000374 1 30 T. Tatusova T. A. bmse000374 1 31 L. Bagner L. ? bmse000374 1 32 E. Yaschenko E. ? bmse000374 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000374 _Entity.ID 1 _Entity.Name lanosterol _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 bmse000374 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 bmse000374 _Chem_comp.ID 1 _Chem_comp.Name lanosterol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000374 _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+/m1/s1 _Chem_comp.Formula 'C30 H50 O' _Chem_comp.Formula_weight 426.7174 _Chem_comp.Formula_mono_iso_wt_nat 426.3861662271 _Chem_comp.Formula_mono_iso_wt_13C 456.4868113611 _Chem_comp.Formula_mono_iso_wt_15N 426.3861662271 _Chem_comp.Formula_mono_iso_wt_13C_15N 456.4868113611 _Chem_comp.Image_file_name bmse000374.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000374.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 4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol synonym bmse000374 1 (3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol synonym bmse000374 1 8,24-Lanostadien-3beta-ol synonym bmse000374 1 3beta-Hydroxy-8,24-lanostadiene synonym bmse000374 1 Lanosterol synonym bmse000374 1 (3beta)-lanosta-8,24-dien-3-ol synonym bmse000374 1 lanosta-8,24-dien-3beta-ol synonym bmse000374 1 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 ; InChI=1/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 na na bmse000374 1 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 ALATIS 3.003 bmse000374 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 lanosterol PUBCHEM_IUPAC_NAME bmse000374 1 lanosterol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000374 1 lanosterol PUBCHEM_IUPAC_OPENEYE_NAME bmse000374 1 lanosterol PUBCHEM_IUPAC_CAS_NAME bmse000374 1 lanosterol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000374 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C bmse000374 1 Isomeric C[C@H](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 bmse000374 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 2.5357 -3.2258 1 bmse000374 1 C29 C 7.9288 -0.1735 2 bmse000374 1 C30 C 7.9288 -1.1735 3 bmse000374 1 C22 C 8.8750 0.1313 4 bmse000374 1 C28 C 5.2868 -1.6803 5 bmse000374 1 C24 C 7.0628 -1.6735 6 bmse000374 1 C25 C 5.2787 -2.7219 7 bmse000374 1 C23 C 6.1968 -1.1735 8 bmse000374 1 C18 C 8.8750 -1.4782 9 bmse000374 1 C19 C 7.0628 0.3265 10 bmse000374 1 C14 C 9.4587 -0.6735 11 bmse000374 1 C15 C 6.1968 -0.1735 12 bmse000374 1 C27 C 4.3433 -3.2716 13 bmse000374 1 C12 C 7.0789 -2.7150 14 bmse000374 1 C13 C 6.1808 -3.2427 15 bmse000374 1 C17 C 4.3599 -1.1162 16 bmse000374 1 C21 C 9.1857 1.0818 17 bmse000374 1 C7 C 7.9288 0.8265 18 bmse000374 1 C8 C 7.9288 -2.1735 19 bmse000374 1 C26 C 3.4037 -2.7291 20 bmse000374 1 C16 C 3.4121 -1.6442 21 bmse000374 1 C6 C 5.2945 -0.6803 22 bmse000374 1 C4 C 3.8467 -4.1396 23 bmse000374 1 C5 C 4.8467 -4.1357 24 bmse000374 1 C11 C 10.1642 1.2880 25 bmse000374 1 C3 C 8.5179 1.8261 26 bmse000374 1 C9 C 10.4749 2.2385 27 bmse000374 1 C10 C 11.4534 2.4448 28 bmse000374 1 C20 C 11.7640 3.3953 29 bmse000374 1 C1 C 12.7425 3.6015 30 bmse000374 1 C2 C 11.0962 4.1396 31 bmse000374 1 H78 H 9.7148 0.2632 32 bmse000374 1 H79 H 5.2820 -3.5719 33 bmse000374 1 H73 H 8.6240 -2.0451 34 bmse000374 1 H74 H 9.4124 -1.7874 35 bmse000374 1 H75 H 7.4613 0.8015 36 bmse000374 1 H76 H 6.6643 0.8015 37 bmse000374 1 H65 H 9.9195 -1.0882 38 bmse000374 1 H66 H 9.9195 -0.2587 39 bmse000374 1 H67 H 5.9847 0.4092 40 bmse000374 1 H68 H 5.5862 -0.2811 41 bmse000374 1 H61 H 7.2969 -3.2954 42 bmse000374 1 H62 H 7.6880 -2.5995 43 bmse000374 1 H63 H 5.7835 -3.7187 44 bmse000374 1 H64 H 6.5818 -3.7156 45 bmse000374 1 H71 H 4.7681 -0.6496 46 bmse000374 1 H72 H 3.9700 -0.6342 47 bmse000374 1 H77 H 9.3783 1.6711 48 bmse000374 1 H51 H 8.5488 0.8265 49 bmse000374 1 H52 H 7.9288 1.4465 50 bmse000374 1 H50 H 7.3088 0.8265 51 bmse000374 1 H54 H 7.3088 -2.1735 52 bmse000374 1 H55 H 7.9288 -2.7935 53 bmse000374 1 H53 H 8.5488 -2.1735 54 bmse000374 1 H80 H 3.4025 -3.3491 55 bmse000374 1 H69 H 3.2075 -1.0589 56 bmse000374 1 H70 H 2.8004 -1.7456 57 bmse000374 1 H48 H 5.9145 -0.6851 58 bmse000374 1 H49 H 5.2993 -0.0604 59 bmse000374 1 H47 H 4.6745 -0.6756 60 bmse000374 1 H41 H 3.3085 -3.8317 61 bmse000374 1 H43 H 3.5387 -4.6777 62 bmse000374 1 H42 H 4.3848 -4.4475 63 bmse000374 1 H46 H 4.3109 -4.4478 64 bmse000374 1 H45 H 5.1587 -4.6715 65 bmse000374 1 H44 H 5.3824 -3.8237 66 bmse000374 1 H59 H 10.1848 0.6684 67 bmse000374 1 H60 H 10.7780 1.2007 68 bmse000374 1 H39 H 8.9793 2.2402 69 bmse000374 1 H40 H 8.1038 2.2876 70 bmse000374 1 H38 H 8.0564 1.4120 71 bmse000374 1 H81 H 2.0000 -2.9137 72 bmse000374 1 H56 H 10.4543 2.8582 73 bmse000374 1 H57 H 9.8611 2.3259 74 bmse000374 1 H58 H 11.8674 1.9833 75 bmse000374 1 H34 H 12.8704 2.9948 76 bmse000374 1 H32 H 13.3492 3.7294 77 bmse000374 1 H33 H 12.6147 4.2082 78 bmse000374 1 H37 H 11.5577 4.5536 79 bmse000374 1 H36 H 10.6821 4.6010 80 bmse000374 1 H35 H 10.6347 3.7255 81 bmse000374 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O31 O1 BMRB bmse000374 1 C29 C2 BMRB bmse000374 1 C30 C3 BMRB bmse000374 1 C22 C4 BMRB bmse000374 1 C28 C5 BMRB bmse000374 1 C24 C6 BMRB bmse000374 1 C25 C7 BMRB bmse000374 1 C23 C8 BMRB bmse000374 1 C18 C9 BMRB bmse000374 1 C19 C10 BMRB bmse000374 1 C14 C11 BMRB bmse000374 1 C15 C12 BMRB bmse000374 1 C27 C13 BMRB bmse000374 1 C12 C14 BMRB bmse000374 1 C13 C15 BMRB bmse000374 1 C17 C16 BMRB bmse000374 1 C21 C17 BMRB bmse000374 1 C7 C18 BMRB bmse000374 1 C8 C19 BMRB bmse000374 1 C26 C20 BMRB bmse000374 1 C16 C21 BMRB bmse000374 1 C6 C22 BMRB bmse000374 1 C4 C23 BMRB bmse000374 1 C5 C24 BMRB bmse000374 1 C11 C25 BMRB bmse000374 1 C3 C26 BMRB bmse000374 1 C9 C27 BMRB bmse000374 1 C10 C28 BMRB bmse000374 1 C20 C29 BMRB bmse000374 1 C1 C30 BMRB bmse000374 1 C2 C31 BMRB bmse000374 1 H78 H32 BMRB bmse000374 1 H79 H33 BMRB bmse000374 1 H73 H34 BMRB bmse000374 1 H74 H35 BMRB bmse000374 1 H75 H36 BMRB bmse000374 1 H76 H37 BMRB bmse000374 1 H65 H38 BMRB bmse000374 1 H66 H39 BMRB bmse000374 1 H67 H40 BMRB bmse000374 1 H68 H41 BMRB bmse000374 1 H61 H42 BMRB bmse000374 1 H62 H43 BMRB bmse000374 1 H63 H44 BMRB bmse000374 1 H64 H45 BMRB bmse000374 1 H71 H46 BMRB bmse000374 1 H72 H47 BMRB bmse000374 1 H77 H48 BMRB bmse000374 1 H51 H49 BMRB bmse000374 1 H52 H50 BMRB bmse000374 1 H50 H51 BMRB bmse000374 1 H54 H52 BMRB bmse000374 1 H55 H53 BMRB bmse000374 1 H53 H54 BMRB bmse000374 1 H80 H55 BMRB bmse000374 1 H69 H56 BMRB bmse000374 1 H70 H57 BMRB bmse000374 1 H48 H58 BMRB bmse000374 1 H49 H59 BMRB bmse000374 1 H47 H60 BMRB bmse000374 1 H41 H61 BMRB bmse000374 1 H43 H62 BMRB bmse000374 1 H42 H63 BMRB bmse000374 1 H46 H64 BMRB bmse000374 1 H45 H65 BMRB bmse000374 1 H44 H66 BMRB bmse000374 1 H59 H67 BMRB bmse000374 1 H60 H68 BMRB bmse000374 1 H39 H69 BMRB bmse000374 1 H40 H70 BMRB bmse000374 1 H38 H71 BMRB bmse000374 1 H81 H72 BMRB bmse000374 1 H56 H73 BMRB bmse000374 1 H57 H74 BMRB bmse000374 1 H58 H75 BMRB bmse000374 1 H34 H76 BMRB bmse000374 1 H32 H77 BMRB bmse000374 1 H33 H78 BMRB bmse000374 1 H37 H79 BMRB bmse000374 1 H36 H80 BMRB bmse000374 1 H35 H81 BMRB bmse000374 1 O31 O31 ALATIS bmse000374 1 C29 C29 ALATIS bmse000374 1 C30 C30 ALATIS bmse000374 1 C22 C22 ALATIS bmse000374 1 C28 C28 ALATIS bmse000374 1 C24 C24 ALATIS bmse000374 1 C25 C25 ALATIS bmse000374 1 C23 C23 ALATIS bmse000374 1 C18 C18 ALATIS bmse000374 1 C19 C19 ALATIS bmse000374 1 C14 C14 ALATIS bmse000374 1 C15 C15 ALATIS bmse000374 1 C27 C27 ALATIS bmse000374 1 C12 C12 ALATIS bmse000374 1 C13 C13 ALATIS bmse000374 1 C17 C17 ALATIS bmse000374 1 C21 C21 ALATIS bmse000374 1 C7 C7 ALATIS bmse000374 1 C8 C8 ALATIS bmse000374 1 C26 C26 ALATIS bmse000374 1 C16 C16 ALATIS bmse000374 1 C6 C6 ALATIS bmse000374 1 C4 C4 ALATIS bmse000374 1 C5 C5 ALATIS bmse000374 1 C11 C11 ALATIS bmse000374 1 C3 C3 ALATIS bmse000374 1 C9 C9 ALATIS bmse000374 1 C10 C10 ALATIS bmse000374 1 C20 C20 ALATIS bmse000374 1 C1 C1 ALATIS bmse000374 1 C2 C2 ALATIS bmse000374 1 H78 H78 ALATIS bmse000374 1 H79 H79 ALATIS bmse000374 1 H73 H73 ALATIS bmse000374 1 H74 H74 ALATIS bmse000374 1 H75 H75 ALATIS bmse000374 1 H76 H76 ALATIS bmse000374 1 H65 H65 ALATIS bmse000374 1 H66 H66 ALATIS bmse000374 1 H67 H67 ALATIS bmse000374 1 H68 H68 ALATIS bmse000374 1 H61 H61 ALATIS bmse000374 1 H62 H62 ALATIS bmse000374 1 H63 H63 ALATIS bmse000374 1 H64 H64 ALATIS bmse000374 1 H71 H71 ALATIS bmse000374 1 H72 H72 ALATIS bmse000374 1 H77 H77 ALATIS bmse000374 1 H51 H51 ALATIS bmse000374 1 H52 H52 ALATIS bmse000374 1 H50 H50 ALATIS bmse000374 1 H54 H54 ALATIS bmse000374 1 H55 H55 ALATIS bmse000374 1 H53 H53 ALATIS bmse000374 1 H80 H80 ALATIS bmse000374 1 H69 H69 ALATIS bmse000374 1 H70 H70 ALATIS bmse000374 1 H48 H48 ALATIS bmse000374 1 H49 H49 ALATIS bmse000374 1 H47 H47 ALATIS bmse000374 1 H41 H41 ALATIS bmse000374 1 H43 H43 ALATIS bmse000374 1 H42 H42 ALATIS bmse000374 1 H46 H46 ALATIS bmse000374 1 H45 H45 ALATIS bmse000374 1 H44 H44 ALATIS bmse000374 1 H59 H59 ALATIS bmse000374 1 H60 H60 ALATIS bmse000374 1 H39 H39 ALATIS bmse000374 1 H40 H40 ALATIS bmse000374 1 H38 H38 ALATIS bmse000374 1 H81 H81 ALATIS bmse000374 1 H56 H56 ALATIS bmse000374 1 H57 H57 ALATIS bmse000374 1 H58 H58 ALATIS bmse000374 1 H34 H34 ALATIS bmse000374 1 H32 H32 ALATIS bmse000374 1 H33 H33 ALATIS bmse000374 1 H37 H37 ALATIS bmse000374 1 H36 H36 ALATIS bmse000374 1 H35 H35 ALATIS bmse000374 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C26 O31 bmse000374 1 2 covalent SING O31 H81 bmse000374 1 3 covalent SING C29 C30 bmse000374 1 4 covalent SING C29 C22 bmse000374 1 5 covalent SING C29 C19 bmse000374 1 6 covalent SING C29 C7 bmse000374 1 7 covalent SING C30 C24 bmse000374 1 8 covalent SING C30 C18 bmse000374 1 9 covalent SING C30 C8 bmse000374 1 10 covalent SING C22 C14 bmse000374 1 11 covalent SING C22 C21 bmse000374 1 12 covalent SING C22 H78 bmse000374 1 13 covalent SING C28 C25 bmse000374 1 14 covalent SING C28 C23 bmse000374 1 15 covalent SING C28 C17 bmse000374 1 16 covalent SING C28 C6 bmse000374 1 17 covalent DOUB C24 C23 bmse000374 1 18 covalent SING C24 C12 bmse000374 1 19 covalent SING C25 C27 bmse000374 1 20 covalent SING C25 C13 bmse000374 1 21 covalent SING C25 H79 bmse000374 1 22 covalent SING C23 C15 bmse000374 1 23 covalent SING C18 C14 bmse000374 1 24 covalent SING C18 H73 bmse000374 1 25 covalent SING C18 H74 bmse000374 1 26 covalent SING C19 C15 bmse000374 1 27 covalent SING C19 H75 bmse000374 1 28 covalent SING C19 H76 bmse000374 1 29 covalent SING C14 H65 bmse000374 1 30 covalent SING C14 H66 bmse000374 1 31 covalent SING C15 H67 bmse000374 1 32 covalent SING C15 H68 bmse000374 1 33 covalent SING C27 C26 bmse000374 1 34 covalent SING C27 C4 bmse000374 1 35 covalent SING C27 C5 bmse000374 1 36 covalent SING C12 C13 bmse000374 1 37 covalent SING C12 H61 bmse000374 1 38 covalent SING C12 H62 bmse000374 1 39 covalent SING C13 H63 bmse000374 1 40 covalent SING C13 H64 bmse000374 1 41 covalent SING C17 C16 bmse000374 1 42 covalent SING C17 H71 bmse000374 1 43 covalent SING C17 H72 bmse000374 1 44 covalent SING C21 C11 bmse000374 1 45 covalent SING C21 C3 bmse000374 1 46 covalent SING C21 H77 bmse000374 1 47 covalent SING C7 H51 bmse000374 1 48 covalent SING C7 H52 bmse000374 1 49 covalent SING C7 H50 bmse000374 1 50 covalent SING C8 H54 bmse000374 1 51 covalent SING C8 H55 bmse000374 1 52 covalent SING C8 H53 bmse000374 1 53 covalent SING C26 C16 bmse000374 1 54 covalent SING C26 H80 bmse000374 1 55 covalent SING C16 H69 bmse000374 1 56 covalent SING C16 H70 bmse000374 1 57 covalent SING C6 H48 bmse000374 1 58 covalent SING C6 H49 bmse000374 1 59 covalent SING C6 H47 bmse000374 1 60 covalent SING C4 H41 bmse000374 1 61 covalent SING C4 H43 bmse000374 1 62 covalent SING C4 H42 bmse000374 1 63 covalent SING C5 H46 bmse000374 1 64 covalent SING C5 H45 bmse000374 1 65 covalent SING C5 H44 bmse000374 1 66 covalent SING C11 C9 bmse000374 1 67 covalent SING C11 H59 bmse000374 1 68 covalent SING C11 H60 bmse000374 1 69 covalent SING C3 H39 bmse000374 1 70 covalent SING C3 H40 bmse000374 1 71 covalent SING C3 H38 bmse000374 1 72 covalent SING C9 C10 bmse000374 1 73 covalent SING C9 H56 bmse000374 1 74 covalent SING C9 H57 bmse000374 1 75 covalent DOUB C10 C20 bmse000374 1 76 covalent SING C10 H58 bmse000374 1 77 covalent SING C20 C1 bmse000374 1 78 covalent SING C20 C2 bmse000374 1 79 covalent SING C1 H34 bmse000374 1 80 covalent SING C1 H32 bmse000374 1 81 covalent SING C1 H33 bmse000374 1 82 covalent SING C2 H37 bmse000374 1 83 covalent SING C2 H36 bmse000374 1 84 covalent SING C2 H35 bmse000374 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 246983 cid lanosterol 'matching entry' bmse000374 1 no PubChem 4861 sid lanosterol 'matching entry' bmse000374 1 no PubChem 7990923 sid lanosterol 'matching entry' bmse000374 1 no PubChem 24896417 sid lanosterol 'matching entry' bmse000374 1 no PubChem 8143526 sid lanosterol 'matching entry' bmse000374 1 no PubChem 4266378 sid lanosterol 'matching entry' bmse000374 1 no PubChem 12158930 sid lanosterol 'matching entry' bmse000374 1 no PubChem 30045540 sid lanosterol 'matching entry' bmse000374 1 no 'CAS Registry' 79-63-0 'registry number' lanosterol 'matching entry' bmse000374 1 no Sigma-Aldrich L5768_SIGMA ? lanosterol 'matching entry' bmse000374 1 no ChEBI CHEBI:16521 ? lanosterol 'matching entry' bmse000374 1 no ChemSpider 216175 ? lanosterol 'matching entry' bmse000374 1 no 'CambridgeSoft Corporation' 5602 ? lanosterol 'matching entry' bmse000374 1 no LipidMAPS LMST01010017 ? lanosterol 'matching entry' bmse000374 1 no ZINC ZINC03870056 ? lanosterol 'matching entry' bmse000374 1 no KEGG C01724 'compound ID' lanosterol 'matching entry' bmse000374 1 yes MMCD cq_01107 ? lanosterol 'matching entry' bmse000374 1 yes MDL MFCD00021108 ? lanosterol 'matching entry' bmse000374 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmse000374 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000374 _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.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 lanosterol 'natural abundance' 1 $entity Solute Saturated 1 Sigma lanosterol n/a bmse000374 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000374 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 bmse000374 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH N/A pH bmse000374 1 temperature 298 K bmse000374 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000374 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000374 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000374 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000374 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000374 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000374 2 Processing bmse000374 2 'Data analysis' bmse000374 2 'Peak picking' bmse000374 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000374 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000374 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000374 3 'Peak picking' bmse000374 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000374 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000374 _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 $Bruker_DMX_500 bmse000374 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000374 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000374 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000374 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000374 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000374 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000374 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 1H text/directory nmr/set01 'NMR experiment directory' bmse000374 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 2 HH_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse000374 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 3 13C text/directory nmr/set01 'NMR experiment directory' bmse000374 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 4 DEPT_90 text/directory nmr/set01 'NMR experiment directory' bmse000374 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 5 DEPT_135 text/directory nmr/set01 'NMR experiment directory' bmse000374 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 6 1H_13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse000374 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 7 1H_13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse000374 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000374 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000374 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000374 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000374 1 stop_ save_