data_bmse000492 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000492 _Entry.Title (+)alpha-tocopherol _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-05-25 _Entry.Original_release_date 2008-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000492 _Entry.BMRB_internal_directory_name alpha_tocopherol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000492 2 Mark Anderson E. bmse000492 3 John Markley L. bmse000492 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000492 stop_ loop_ _Data_set.Entry_ID bmse000492 stop_ loop_ _Datum.Entry_ID bmse000492 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000492 2 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000492 3 2012-05-25 2012-05-25 update BMRB 'Updating transitions; fixed peak description' bmse000492 4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000492 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000492 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000492 _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. bmse000492 1 2 T. Barrett T. ? bmse000492 1 3 D. Benson D. A. bmse000492 1 4 S. Bryant S. H. bmse000492 1 5 K. Canese K. ? bmse000492 1 6 V. Chetvenin V. ? bmse000492 1 7 D. Church D. M. bmse000492 1 8 M. DiCuccio M. ? bmse000492 1 9 R. Edgar R. ? bmse000492 1 10 S. Federhen S. ? bmse000492 1 11 L. Geer L. Y. bmse000492 1 12 W. Helmberg W. ? bmse000492 1 13 Y. Kapustin Y. ? bmse000492 1 14 D. Kenton D. L. bmse000492 1 15 O. Khovayko O. ? bmse000492 1 16 D. Lipman D. J. bmse000492 1 17 T. Madden T. L. bmse000492 1 18 D. Maglott D. R. bmse000492 1 19 J. Ostell J. ? bmse000492 1 20 K. Pruitt K. D. bmse000492 1 21 G. Schuler G. D. bmse000492 1 22 L. Schriml L. M. bmse000492 1 23 E. Sequeira E. ? bmse000492 1 24 S. Sherry S. T. bmse000492 1 25 K. Sirotkin K. ? bmse000492 1 26 A. Souvorov A. ? bmse000492 1 27 G. Starchenko G. ? bmse000492 1 28 T. Suzek T. O. bmse000492 1 29 R. Tatusov R. ? bmse000492 1 30 T. Tatusova T. A. bmse000492 1 31 L. Bagner L. ? bmse000492 1 32 E. Yaschenko E. ? bmse000492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000492 _Entity.ID 1 _Entity.Name (+)alpha-tocopherol _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 bmse000492 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 bmse000492 _Chem_comp.ID 1 _Chem_comp.Name (+)alpha-tocopherol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000492 _Chem_comp.InChI_code InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 _Chem_comp.Formula 'C29 H50 O2' _Chem_comp.Formula_weight 430.7061 _Chem_comp.Formula_mono_iso_wt_nat 430.3810808492 _Chem_comp.Formula_mono_iso_wt_13C 459.4783711454 _Chem_comp.Formula_mono_iso_wt_15N 430.3810808492 _Chem_comp.Formula_mono_iso_wt_13C_15N 459.4783711454 _Chem_comp.Image_file_name bmse000492.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000492.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 (2R,4'R,8'R)-Alpha-tocopherol synonym bmse000492 1 'Tocopherol (R,S)' synonym bmse000492 1 Prestwick_653 synonym bmse000492 1 Tocopherol synonym bmse000492 1 alpha-Tocopherol synonym bmse000492 1 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol synonym bmse000492 1 (+)-alpha-tocopherol synonym bmse000492 1 (R,R,R)-alpha-tocopherol synonym bmse000492 1 5,7,8-trimethyltocol synonym bmse000492 1 'Vitamin E' synonym bmse000492 1 (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL synonym bmse000492 1 '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-' synonym bmse000492 1 'Vitamin- E' synonym bmse000492 1 d-alpha-tocopherol synonym bmse000492 1 2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol synonym bmse000492 1 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol synonym bmse000492 1 5,7,8-Trimethyltocol synonym bmse000492 1 (2R,4'R,8'R)-alpha-tocopherol synonym bmse000492 1 ()-alpha-Tocopherol synonym bmse000492 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/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 ; INCHI na na bmse000492 1 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 INCHI ALATIS 3.003 bmse000492 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 (+)alpha-tocopherol PUBCHEM_IUPAC_NAME bmse000492 1 (+)alpha-tocopherol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000492 1 (+)alpha-tocopherol PUBCHEM_IUPAC_OPENEYE_NAME bmse000492 1 (+)alpha-tocopherol PUBCHEM_IUPAC_CAS_NAME bmse000492 1 (+)alpha-tocopherol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000492 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O bmse000492 1 Isomeric CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O bmse000492 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 6.0290 -2.7889 1 bmse000492 1 O30 O 2.5369 -0.7543 2 bmse000492 1 C29 C 6.9350 -2.2751 3 bmse000492 1 C18 C 7.9350 -2.2790 4 bmse000492 1 C19 C 6.9350 -1.2335 5 bmse000492 1 C11 C 8.4384 -1.4149 6 bmse000492 1 C22 C 9.9417 -0.5546 7 bmse000492 1 C16 C 9.4383 -1.4187 8 bmse000492 1 C17 C 6.0290 -0.7196 9 bmse000492 1 C15 C 10.9417 -0.5585 10 bmse000492 1 C8 C 7.4317 -3.1430 11 bmse000492 1 C26 C 5.1350 -1.2543 12 bmse000492 1 C10 C 11.4450 0.3056 13 bmse000492 1 C28 C 5.1350 -2.2543 14 bmse000492 1 C14 C 12.4450 0.3018 15 bmse000492 1 C21 C 12.9483 1.1659 16 bmse000492 1 C4 C 9.4450 0.3133 17 bmse000492 1 C13 C 13.9483 1.1620 18 bmse000492 1 C25 C 4.2690 -0.7543 19 bmse000492 1 C24 C 4.2690 -2.7543 20 bmse000492 1 C9 C 14.4517 2.0261 21 bmse000492 1 C23 C 3.4030 -2.2543 22 bmse000492 1 C3 C 12.4517 2.0338 23 bmse000492 1 C27 C 3.4030 -1.2543 24 bmse000492 1 C12 C 15.4516 2.0222 25 bmse000492 1 C20 C 15.9550 2.8863 26 bmse000492 1 C7 C 4.2690 0.2457 27 bmse000492 1 C6 C 4.2690 -3.7543 28 bmse000492 1 C5 C 2.5369 -2.7543 29 bmse000492 1 C1 C 16.9550 2.8825 30 bmse000492 1 C2 C 15.4583 3.7543 31 bmse000492 1 H74 H 7.8250 -2.8891 32 bmse000492 1 H75 H 8.5168 -2.4932 33 bmse000492 1 H76 H 7.5459 -1.3396 34 bmse000492 1 H77 H 7.1441 -0.6498 35 bmse000492 1 H60 H 8.5484 -0.8047 36 bmse000492 1 H61 H 7.8566 -1.2006 37 bmse000492 1 H80 H 9.3217 -0.5522 38 bmse000492 1 H70 H 9.3283 -2.0289 39 bmse000492 1 H71 H 10.0201 -1.6330 40 bmse000492 1 H72 H 6.4226 -0.2406 41 bmse000492 1 H73 H 5.6244 -0.2498 42 bmse000492 1 H68 H 10.8317 -1.1686 43 bmse000492 1 H69 H 11.5235 -0.7728 44 bmse000492 1 H53 H 6.8936 -3.4510 45 bmse000492 1 H54 H 7.7396 -3.6812 46 bmse000492 1 H55 H 7.9698 -2.8351 47 bmse000492 1 H58 H 11.5550 0.9158 48 bmse000492 1 H59 H 10.8632 0.5199 49 bmse000492 1 H66 H 12.3350 -0.3084 50 bmse000492 1 H67 H 13.0268 0.0875 51 bmse000492 1 H79 H 13.2604 1.7016 52 bmse000492 1 H42 H 9.9831 0.6213 53 bmse000492 1 H41 H 9.1371 0.8515 54 bmse000492 1 H43 H 8.9069 0.0054 55 bmse000492 1 H64 H 13.8383 0.5518 56 bmse000492 1 H65 H 14.5301 0.9477 57 bmse000492 1 H56 H 14.5617 2.6363 58 bmse000492 1 H57 H 13.8699 2.2404 59 bmse000492 1 H38 H 12.9898 2.3417 60 bmse000492 1 H40 H 12.1437 2.5719 61 bmse000492 1 H39 H 11.9135 1.7259 62 bmse000492 1 H62 H 15.3416 1.4121 63 bmse000492 1 H63 H 16.0334 1.8079 64 bmse000492 1 H78 H 16.2629 2.3482 65 bmse000492 1 H51 H 4.8890 0.2457 66 bmse000492 1 H52 H 4.2690 0.8657 67 bmse000492 1 H50 H 3.6490 0.2457 68 bmse000492 1 H48 H 3.6490 -3.7543 69 bmse000492 1 H49 H 4.2690 -4.3743 70 bmse000492 1 H47 H 4.8890 -3.7543 71 bmse000492 1 H44 H 2.2269 -2.2173 72 bmse000492 1 H45 H 2.0000 -3.0643 73 bmse000492 1 H46 H 2.8469 -3.2912 74 bmse000492 1 H32 H 16.9526 2.2625 75 bmse000492 1 H33 H 17.5750 2.8801 76 bmse000492 1 H34 H 16.9574 3.5025 77 bmse000492 1 H37 H 15.9965 4.0622 78 bmse000492 1 H35 H 15.1504 4.2924 79 bmse000492 1 H36 H 14.9202 3.4464 80 bmse000492 1 H81 H 2.0000 -1.0643 81 bmse000492 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 bmse000492 1 O30 O2 BMRB bmse000492 1 C29 C3 BMRB bmse000492 1 C18 C4 BMRB bmse000492 1 C19 C5 BMRB bmse000492 1 C11 C6 BMRB bmse000492 1 C22 C7 BMRB bmse000492 1 C16 C8 BMRB bmse000492 1 C17 C9 BMRB bmse000492 1 C15 C10 BMRB bmse000492 1 C8 C11 BMRB bmse000492 1 C26 C12 BMRB bmse000492 1 C10 C13 BMRB bmse000492 1 C28 C14 BMRB bmse000492 1 C14 C15 BMRB bmse000492 1 C21 C16 BMRB bmse000492 1 C4 C17 BMRB bmse000492 1 C13 C18 BMRB bmse000492 1 C25 C19 BMRB bmse000492 1 C24 C20 BMRB bmse000492 1 C9 C21 BMRB bmse000492 1 C23 C22 BMRB bmse000492 1 C3 C23 BMRB bmse000492 1 C27 C24 BMRB bmse000492 1 C12 C25 BMRB bmse000492 1 C20 C26 BMRB bmse000492 1 C7 C27 BMRB bmse000492 1 C6 C28 BMRB bmse000492 1 C5 C29 BMRB bmse000492 1 C1 C30 BMRB bmse000492 1 C2 C31 BMRB bmse000492 1 H74 H32 BMRB bmse000492 1 H75 H33 BMRB bmse000492 1 H76 H34 BMRB bmse000492 1 H77 H35 BMRB bmse000492 1 H60 H36 BMRB bmse000492 1 H61 H37 BMRB bmse000492 1 H80 H38 BMRB bmse000492 1 H70 H39 BMRB bmse000492 1 H71 H40 BMRB bmse000492 1 H72 H41 BMRB bmse000492 1 H73 H42 BMRB bmse000492 1 H68 H43 BMRB bmse000492 1 H69 H44 BMRB bmse000492 1 H53 H45 BMRB bmse000492 1 H54 H46 BMRB bmse000492 1 H55 H47 BMRB bmse000492 1 H58 H48 BMRB bmse000492 1 H59 H49 BMRB bmse000492 1 H66 H50 BMRB bmse000492 1 H67 H51 BMRB bmse000492 1 H79 H52 BMRB bmse000492 1 H42 H53 BMRB bmse000492 1 H41 H54 BMRB bmse000492 1 H43 H55 BMRB bmse000492 1 H64 H56 BMRB bmse000492 1 H65 H57 BMRB bmse000492 1 H56 H58 BMRB bmse000492 1 H57 H59 BMRB bmse000492 1 H38 H60 BMRB bmse000492 1 H40 H61 BMRB bmse000492 1 H39 H62 BMRB bmse000492 1 H62 H63 BMRB bmse000492 1 H63 H64 BMRB bmse000492 1 H78 H65 BMRB bmse000492 1 H51 H66 BMRB bmse000492 1 H52 H67 BMRB bmse000492 1 H50 H68 BMRB bmse000492 1 H48 H69 BMRB bmse000492 1 H49 H70 BMRB bmse000492 1 H47 H71 BMRB bmse000492 1 H44 H72 BMRB bmse000492 1 H45 H73 BMRB bmse000492 1 H46 H74 BMRB bmse000492 1 H32 H75 BMRB bmse000492 1 H33 H76 BMRB bmse000492 1 H34 H77 BMRB bmse000492 1 H37 H78 BMRB bmse000492 1 H35 H79 BMRB bmse000492 1 H36 H80 BMRB bmse000492 1 H81 H81 BMRB bmse000492 1 O31 O31 ALATIS bmse000492 1 O30 O30 ALATIS bmse000492 1 C29 C29 ALATIS bmse000492 1 C18 C18 ALATIS bmse000492 1 C19 C19 ALATIS bmse000492 1 C11 C11 ALATIS bmse000492 1 C22 C22 ALATIS bmse000492 1 C16 C16 ALATIS bmse000492 1 C17 C17 ALATIS bmse000492 1 C15 C15 ALATIS bmse000492 1 C8 C8 ALATIS bmse000492 1 C26 C26 ALATIS bmse000492 1 C10 C10 ALATIS bmse000492 1 C28 C28 ALATIS bmse000492 1 C14 C14 ALATIS bmse000492 1 C21 C21 ALATIS bmse000492 1 C4 C4 ALATIS bmse000492 1 C13 C13 ALATIS bmse000492 1 C25 C25 ALATIS bmse000492 1 C24 C24 ALATIS bmse000492 1 C9 C9 ALATIS bmse000492 1 C23 C23 ALATIS bmse000492 1 C3 C3 ALATIS bmse000492 1 C27 C27 ALATIS bmse000492 1 C12 C12 ALATIS bmse000492 1 C20 C20 ALATIS bmse000492 1 C7 C7 ALATIS bmse000492 1 C6 C6 ALATIS bmse000492 1 C5 C5 ALATIS bmse000492 1 C1 C1 ALATIS bmse000492 1 C2 C2 ALATIS bmse000492 1 H74 H74 ALATIS bmse000492 1 H75 H75 ALATIS bmse000492 1 H76 H76 ALATIS bmse000492 1 H77 H77 ALATIS bmse000492 1 H60 H60 ALATIS bmse000492 1 H61 H61 ALATIS bmse000492 1 H80 H80 ALATIS bmse000492 1 H70 H70 ALATIS bmse000492 1 H71 H71 ALATIS bmse000492 1 H72 H72 ALATIS bmse000492 1 H73 H73 ALATIS bmse000492 1 H68 H68 ALATIS bmse000492 1 H69 H69 ALATIS bmse000492 1 H53 H53 ALATIS bmse000492 1 H54 H54 ALATIS bmse000492 1 H55 H55 ALATIS bmse000492 1 H58 H58 ALATIS bmse000492 1 H59 H59 ALATIS bmse000492 1 H66 H66 ALATIS bmse000492 1 H67 H67 ALATIS bmse000492 1 H79 H79 ALATIS bmse000492 1 H42 H42 ALATIS bmse000492 1 H41 H41 ALATIS bmse000492 1 H43 H43 ALATIS bmse000492 1 H64 H64 ALATIS bmse000492 1 H65 H65 ALATIS bmse000492 1 H56 H56 ALATIS bmse000492 1 H57 H57 ALATIS bmse000492 1 H38 H38 ALATIS bmse000492 1 H40 H40 ALATIS bmse000492 1 H39 H39 ALATIS bmse000492 1 H62 H62 ALATIS bmse000492 1 H63 H63 ALATIS bmse000492 1 H78 H78 ALATIS bmse000492 1 H51 H51 ALATIS bmse000492 1 H52 H52 ALATIS bmse000492 1 H50 H50 ALATIS bmse000492 1 H48 H48 ALATIS bmse000492 1 H49 H49 ALATIS bmse000492 1 H47 H47 ALATIS bmse000492 1 H44 H44 ALATIS bmse000492 1 H45 H45 ALATIS bmse000492 1 H46 H46 ALATIS bmse000492 1 H32 H32 ALATIS bmse000492 1 H33 H33 ALATIS bmse000492 1 H34 H34 ALATIS bmse000492 1 H37 H37 ALATIS bmse000492 1 H35 H35 ALATIS bmse000492 1 H36 H36 ALATIS bmse000492 1 H81 H81 ALATIS bmse000492 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 O31 C29 bmse000492 1 2 covalent SING O31 C28 bmse000492 1 3 covalent SING O30 C27 bmse000492 1 4 covalent SING O30 H81 bmse000492 1 5 covalent SING C29 C18 bmse000492 1 6 covalent SING C29 C19 bmse000492 1 7 covalent SING C29 C8 bmse000492 1 8 covalent SING C18 C11 bmse000492 1 9 covalent SING C18 H74 bmse000492 1 10 covalent SING C18 H75 bmse000492 1 11 covalent SING C19 C17 bmse000492 1 12 covalent SING C19 H76 bmse000492 1 13 covalent SING C19 H77 bmse000492 1 14 covalent SING C11 C16 bmse000492 1 15 covalent SING C11 H60 bmse000492 1 16 covalent SING C11 H61 bmse000492 1 17 covalent SING C22 C16 bmse000492 1 18 covalent SING C22 C15 bmse000492 1 19 covalent SING C22 C4 bmse000492 1 20 covalent SING C22 H80 bmse000492 1 21 covalent SING C16 H70 bmse000492 1 22 covalent SING C16 H71 bmse000492 1 23 covalent SING C17 C26 bmse000492 1 24 covalent SING C17 H72 bmse000492 1 25 covalent SING C17 H73 bmse000492 1 26 covalent SING C15 C10 bmse000492 1 27 covalent SING C15 H68 bmse000492 1 28 covalent SING C15 H69 bmse000492 1 29 covalent SING C8 H53 bmse000492 1 30 covalent SING C8 H54 bmse000492 1 31 covalent SING C8 H55 bmse000492 1 32 covalent SING C26 C28 bmse000492 1 33 covalent DOUB C26 C25 bmse000492 1 34 covalent SING C10 C14 bmse000492 1 35 covalent SING C10 H58 bmse000492 1 36 covalent SING C10 H59 bmse000492 1 37 covalent DOUB C28 C24 bmse000492 1 38 covalent SING C14 C21 bmse000492 1 39 covalent SING C14 H66 bmse000492 1 40 covalent SING C14 H67 bmse000492 1 41 covalent SING C21 C13 bmse000492 1 42 covalent SING C21 C3 bmse000492 1 43 covalent SING C21 H79 bmse000492 1 44 covalent SING C4 H42 bmse000492 1 45 covalent SING C4 H41 bmse000492 1 46 covalent SING C4 H43 bmse000492 1 47 covalent SING C13 C9 bmse000492 1 48 covalent SING C13 H64 bmse000492 1 49 covalent SING C13 H65 bmse000492 1 50 covalent SING C25 C27 bmse000492 1 51 covalent SING C25 C7 bmse000492 1 52 covalent SING C24 C23 bmse000492 1 53 covalent SING C24 C6 bmse000492 1 54 covalent SING C9 C12 bmse000492 1 55 covalent SING C9 H56 bmse000492 1 56 covalent SING C9 H57 bmse000492 1 57 covalent DOUB C23 C27 bmse000492 1 58 covalent SING C23 C5 bmse000492 1 59 covalent SING C3 H38 bmse000492 1 60 covalent SING C3 H40 bmse000492 1 61 covalent SING C3 H39 bmse000492 1 62 covalent SING C12 C20 bmse000492 1 63 covalent SING C12 H62 bmse000492 1 64 covalent SING C12 H63 bmse000492 1 65 covalent SING C20 C1 bmse000492 1 66 covalent SING C20 C2 bmse000492 1 67 covalent SING C20 H78 bmse000492 1 68 covalent SING C7 H51 bmse000492 1 69 covalent SING C7 H52 bmse000492 1 70 covalent SING C7 H50 bmse000492 1 71 covalent SING C6 H48 bmse000492 1 72 covalent SING C6 H49 bmse000492 1 73 covalent SING C6 H47 bmse000492 1 74 covalent SING C5 H44 bmse000492 1 75 covalent SING C5 H45 bmse000492 1 76 covalent SING C5 H46 bmse000492 1 77 covalent SING C1 H32 bmse000492 1 78 covalent SING C1 H33 bmse000492 1 79 covalent SING C1 H34 bmse000492 1 80 covalent SING C2 H37 bmse000492 1 81 covalent SING C2 H35 bmse000492 1 82 covalent SING C2 H36 bmse000492 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 14985 cid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 46506524 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 4266326 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 5492 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 48416736 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 10321615 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 24899979 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 12216799 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 11533108 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 828694 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no PubChem 47736751 sid (+)alpha-tocopherol 'matching entry' bmse000492 1 no 'CAS Registry' 59-02-9 'registry number' (+)alpha-tocopherol 'matching entry' bmse000492 1 no 'CAS Registry' 10191-41-0 'registry number' (+)alpha-tocopherol 'matching entry' bmse000492 1 no Sigma-Aldrich T1539_SIGMA ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no 'EPA DSSTox' 26340 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no ChemBank BPBio1_000362 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no ChEBI CHEBI:18145 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no LipidMAPS LMPR02020001 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no ZINC ZINC04095858 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no PDSP Prestwick_653 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no DrugBank DB00163 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no MMDB 26032.4 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 no KEGG C02477 'compound ID' (+)alpha-tocopherol 'matching entry' bmse000492 1 yes MMCD cq_01526 ? (+)alpha-tocopherol 'matching entry' bmse000492 1 yes MDL MFCD00072045 ? (+)alpha-tocopherol 'matching entry' bmse000492 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 bmse000492 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000492 _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 (+)alpha-tocopherol 'natural abundance' 1 $entity Solute Saturated 1 Sigma (+)alpha-tocopherol n/a bmse000492 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000492 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 bmse000492 _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 bmse000492 1 temperature 298 K bmse000492 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000492 _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' bmse000492 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000492 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000492 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000492 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000492 2 Processing bmse000492 2 'Data analysis' bmse000492 2 'Peak picking' bmse000492 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000492 _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' bmse000492 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000492 3 'Peak picking' bmse000492 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 bmse000492 _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 bmse000492 _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 bmse000492 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000492 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' bmse000492 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 2 HH_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse000492 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 3 13C text/directory nmr/set01 'NMR experiment directory' bmse000492 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 4 DEPT_90 text/directory nmr/set01 'NMR experiment directory' bmse000492 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 5 DEPT_135 text/directory nmr/set01 'NMR experiment directory' bmse000492 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 6 1H_13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse000492 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 7 1H_13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse000492 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000492 1 8 HH_COSY text/directory nmr/set01 'NMR experiment directory' bmse000492 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000492 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 bmse000492 _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 bmse000492 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000492 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000492 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000492 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 2 $software_2 bmse000492 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000492 1 2 bmse000492 1 3 bmse000492 1 4 bmse000492 1 5 bmse000492 1 6 bmse000492 1 7 bmse000492 1 8 bmse000492 1 9 bmse000492 1 10 bmse000492 1 11 bmse000492 1 12 bmse000492 1 13 bmse000492 1 14 bmse000492 1 15 bmse000492 1 16 bmse000492 1 17 bmse000492 1 18 bmse000492 1 19 bmse000492 1 20 bmse000492 1 21 bmse000492 1 22 bmse000492 1 23 bmse000492 1 24 bmse000492 1 25 bmse000492 1 26 bmse000492 1 27 bmse000492 1 28 bmse000492 1 29 bmse000492 1 30 bmse000492 1 31 bmse000492 1 32 bmse000492 1 33 bmse000492 1 34 bmse000492 1 35 bmse000492 1 36 bmse000492 1 37 bmse000492 1 38 bmse000492 1 39 bmse000492 1 40 bmse000492 1 41 bmse000492 1 42 bmse000492 1 43 bmse000492 1 44 bmse000492 1 45 bmse000492 1 46 bmse000492 1 47 bmse000492 1 48 bmse000492 1 49 bmse000492 1 50 bmse000492 1 51 bmse000492 1 52 bmse000492 1 53 bmse000492 1 54 bmse000492 1 55 bmse000492 1 56 bmse000492 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 1.06 Height bmse000492 1 2 2.16 Height bmse000492 1 3 1.18 Height bmse000492 1 4 6.73 Height bmse000492 1 5 15.00 Height bmse000492 1 6 0.23 Height bmse000492 1 7 0.46 Height bmse000492 1 8 0.73 Height bmse000492 1 9 1.10 Height bmse000492 1 10 0.62 Height bmse000492 1 11 0.68 Height bmse000492 1 12 1.25 Height bmse000492 1 13 0.87 Height bmse000492 1 14 0.59 Height bmse000492 1 15 0.28 Height bmse000492 1 16 0.44 Height bmse000492 1 17 0.49 Height bmse000492 1 18 0.61 Height bmse000492 1 19 0.78 Height bmse000492 1 20 1.21 Height bmse000492 1 21 1.20 Height bmse000492 1 22 1.17 Height bmse000492 1 23 0.65 Height bmse000492 1 24 0.54 Height bmse000492 1 25 0.81 Height bmse000492 1 26 1.06 Height bmse000492 1 27 1.25 Height bmse000492 1 28 1.38 Height bmse000492 1 29 1.12 Height bmse000492 1 30 1.20 Height bmse000492 1 31 1.95 Height bmse000492 1 32 1.90 Height bmse000492 1 33 2.68 Height bmse000492 1 34 3.54 Height bmse000492 1 35 11.45 Height bmse000492 1 36 1.24 Height bmse000492 1 37 1.09 Height bmse000492 1 38 1.64 Height bmse000492 1 39 1.41 Height bmse000492 1 40 1.47 Height bmse000492 1 41 1.38 Height bmse000492 1 42 1.08 Height bmse000492 1 43 1.11 Height bmse000492 1 44 0.86 Height bmse000492 1 45 1.25 Height bmse000492 1 46 1.60 Height bmse000492 1 47 1.74 Height bmse000492 1 48 1.69 Height bmse000492 1 49 1.59 Height bmse000492 1 50 1.48 Height bmse000492 1 51 1.38 Height bmse000492 1 52 11.37 Height bmse000492 1 53 12.89 Height bmse000492 1 54 7.89 Height bmse000492 1 55 6.39 Height bmse000492 1 56 6.47 Height bmse000492 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 2.6132 bmse000492 1 2 1 2.5997 bmse000492 1 3 1 2.5861 bmse000492 1 4 1 2.1566 bmse000492 1 5 1 2.1084 bmse000492 1 6 1 1.8395 bmse000492 1 7 1 1.8253 bmse000492 1 8 1 1.8121 bmse000492 1 9 1 1.7983 bmse000492 1 10 1 1.7839 bmse000492 1 11 1 1.7779 bmse000492 1 12 1 1.7645 bmse000492 1 13 1 1.7510 bmse000492 1 14 1 1.7375 bmse000492 1 15 1 1.7242 bmse000492 1 16 1 1.5847 bmse000492 1 17 1 1.5753 bmse000492 1 18 1 1.5607 bmse000492 1 19 1 1.5487 bmse000492 1 20 1 1.5344 bmse000492 1 21 1 1.5214 bmse000492 1 22 1 1.5078 bmse000492 1 23 1 1.4945 bmse000492 1 24 1 1.4895 bmse000492 1 25 1 1.4808 bmse000492 1 26 1 1.3979 bmse000492 1 27 1 1.3859 bmse000492 1 28 1 1.3735 bmse000492 1 29 1 1.3574 bmse000492 1 30 1 1.2910 bmse000492 1 31 1 1.2782 bmse000492 1 32 1 1.2713 bmse000492 1 33 1 1.2535 bmse000492 1 34 1 1.2426 bmse000492 1 35 1 1.2255 bmse000492 1 36 1 1.2071 bmse000492 1 37 1 1.1530 bmse000492 1 38 1 1.1392 bmse000492 1 39 1 1.1335 bmse000492 1 40 1 1.1259 bmse000492 1 41 1 1.1211 bmse000492 1 42 1 1.1135 bmse000492 1 43 1 1.1080 bmse000492 1 44 1 1.1033 bmse000492 1 45 1 1.0866 bmse000492 1 46 1 1.0759 bmse000492 1 47 1 1.0706 bmse000492 1 48 1 1.0658 bmse000492 1 49 1 1.0616 bmse000492 1 50 1 1.0554 bmse000492 1 51 1 1.0509 bmse000492 1 52 1 0.8715 bmse000492 1 53 1 0.8579 bmse000492 1 54 1 0.8463 bmse000492 1 55 1 0.8418 bmse000492 1 56 1 0.8332 bmse000492 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 bmse000492 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000492 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000492 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000492 2 2 bmse000492 2 3 bmse000492 2 4 bmse000492 2 5 bmse000492 2 6 bmse000492 2 7 bmse000492 2 8 bmse000492 2 9 bmse000492 2 10 bmse000492 2 11 bmse000492 2 12 bmse000492 2 13 bmse000492 2 14 bmse000492 2 15 bmse000492 2 16 bmse000492 2 17 bmse000492 2 18 bmse000492 2 19 bmse000492 2 20 bmse000492 2 21 bmse000492 2 22 bmse000492 2 23 bmse000492 2 24 bmse000492 2 25 bmse000492 2 26 bmse000492 2 27 bmse000492 2 28 bmse000492 2 29 bmse000492 2 30 bmse000492 2 31 bmse000492 2 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 2.04 Height bmse000492 2 2 2.01 Height bmse000492 2 3 1.82 Height bmse000492 2 4 2.35 Height bmse000492 2 5 2.49 Height bmse000492 2 6 1.92 Height bmse000492 2 7 3.15 Height bmse000492 2 8 3.06 Height bmse000492 2 9 3.03 Height bmse000492 2 10 6.17 Height bmse000492 2 11 3.33 Height bmse000492 2 12 7.65 Height bmse000492 2 13 10.22 Height bmse000492 2 14 4.88 Height bmse000492 2 15 6.21 Height bmse000492 2 16 5.79 Height bmse000492 2 17 3.26 Height bmse000492 2 18 3.38 Height bmse000492 2 19 4.59 Height bmse000492 2 20 5.83 Height bmse000492 2 21 6.36 Height bmse000492 2 22 5.33 Height bmse000492 2 23 5.92 Height bmse000492 2 24 6.00 Height bmse000492 2 25 5.04 Height bmse000492 2 26 5.08 Height bmse000492 2 27 4.19 Height bmse000492 2 28 5.97 Height bmse000492 2 29 2.49 Height bmse000492 2 30 2.61 Height bmse000492 2 31 2.52 Height bmse000492 2 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 1 148.1921 bmse000492 2 2 1 147.1730 bmse000492 2 3 1 125.2672 bmse000492 2 4 1 123.6509 bmse000492 2 5 1 121.1125 bmse000492 2 6 1 120.0066 bmse000492 2 7 1 77.1778 bmse000492 2 8 1 42.5183 bmse000492 2 9 1 42.4445 bmse000492 2 10 1 42.0270 bmse000492 2 11 1 40.2179 bmse000492 2 12 1 40.1039 bmse000492 2 13 1 40.0483 bmse000492 2 14 1 39.9445 bmse000492 2 15 1 35.4415 bmse000492 2 16 1 35.3569 bmse000492 2 17 1 34.1881 bmse000492 2 18 1 34.1365 bmse000492 2 19 1 30.6393 bmse000492 2 20 1 27.4722 bmse000492 2 21 1 27.1042 bmse000492 2 22 1 26.4478 bmse000492 2 23 1 25.3864 bmse000492 2 24 1 25.2924 bmse000492 2 25 1 23.7165 bmse000492 2 26 1 23.4172 bmse000492 2 27 1 22.4034 bmse000492 2 28 1 22.3422 bmse000492 2 29 1 14.8706 bmse000492 2 30 1 14.4370 bmse000492 2 31 1 13.9389 bmse000492 2 stop_ save_