data_bmse001027 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001027 _Entry.Title L_alpha_Phosphatidylcholine _Entry.Version_type update _Entry.Submission_date 2011-08-26 _Entry.Accession_date 2013-02-19 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-02-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001027 _Entry.BMRB_internal_directory_name L_alpha_Phosphatidylcholine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse001027 2 Mark Anderson E. bmse001027 3 John Markley L. bmse001027 4 Ravi Rapolu ? bmse001027 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse001027 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001027 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-02-19 2011-08-26 original BMRB 'Original spectra from BMRB' bmse001027 2 2013-03-06 2011-08-26 update BMRB 'Added PubChem SID 160963346 to database loop' bmse001027 3 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001027 4 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001027 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001027 _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. bmse001027 1 2 T. Barrett T. ? bmse001027 1 3 D. Benson D. A. bmse001027 1 4 S. Bryant S. H. bmse001027 1 5 K. Canese K. ? bmse001027 1 6 V. Chetvenin V. ? bmse001027 1 7 D. Church D. M. bmse001027 1 8 M. DiCuccio M. ? bmse001027 1 9 R. Edgar R. ? bmse001027 1 10 S. Federhen S. ? bmse001027 1 11 L. Geer L. Y. bmse001027 1 12 W. Helmberg W. ? bmse001027 1 13 Y. Kapustin Y. ? bmse001027 1 14 D. Kenton D. L. bmse001027 1 15 O. Khovayko O. ? bmse001027 1 16 D. Lipman D. J. bmse001027 1 17 T. Madden T. L. bmse001027 1 18 D. Maglott D. R. bmse001027 1 19 J. Ostell J. ? bmse001027 1 20 K. Pruitt K. D. bmse001027 1 21 G. Schuler G. D. bmse001027 1 22 L. Schriml L. M. bmse001027 1 23 E. Sequeira E. ? bmse001027 1 24 S. Sherry S. T. bmse001027 1 25 K. Sirotkin K. ? bmse001027 1 26 A. Souvorov A. ? bmse001027 1 27 G. Starchenko G. ? bmse001027 1 28 T. Suzek T. O. bmse001027 1 29 R. Tatusov R. ? bmse001027 1 30 T. Tatusova T. A. bmse001027 1 31 L. Bagner L. ? bmse001027 1 32 E. Yaschenko E. ? bmse001027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001027 _Assembly.ID 1 _Assembly.Name L-alpha-Phosphatidylcholine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 L-alpha-Phosphatidylcholine 1 $L-alpha-Phosphatidylcholine yes native no no bmse001027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-alpha-Phosphatidylcholine _Entity.Sf_category entity _Entity.Sf_framecode L-alpha-Phosphatidylcholine _Entity.Entry_ID bmse001027 _Entity.ID 1 _Entity.Name L-alpha-Phosphatidylcholine _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 bmse001027 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 bmse001027 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L-alpha-Phosphatidylcholine 'not applicable' bmse001027 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 bmse001027 _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 $L-alpha-Phosphatidylcholine 'chemical synthesis' bmse001027 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 bmse001027 _Chem_comp.ID 1 _Chem_comp.Name L-alpha-Phosphatidylcholine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001027 _Chem_comp.InChI_code InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C42 H80 N O8 P' _Chem_comp.Formula_weight 758.060261 _Chem_comp.Formula_mono_iso_wt_nat 757.56215506 _Chem_comp.Formula_mono_iso_wt_13C 799.7030582476 _Chem_comp.Formula_mono_iso_wt_15N 758.5591899532 _Chem_comp.Formula_mono_iso_wt_13C_15N 800.7000931408 _Chem_comp.Image_file_name bmse001027.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001027.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 L-alpha-Phosphatidylcholine synonym bmse001027 1 3-sn-Phosphatidylcholine synonym bmse001027 1 1,2-Diacyl-sn-glycero-3-phosphocholine synonym bmse001027 1 PC(16:0/18:2) synonym bmse001027 1 PC(16:0/18:2(9E,12E)) synonym bmse001027 1 ; 3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, (R)- ; synonym bmse001027 1 1-hexadecanoyl-2-(9E,12E-octadecadienoyl)-sn-glycero-3-phosphocholine synonym bmse001027 1 'L-alpha-Phosphatidylcholine solution' synonym bmse001027 1 L-alpha-Lecithin synonym bmse001027 1 LMGP01010592 synonym bmse001027 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=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1 ; INCHI na na bmse001027 1 InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1 INCHI ALATIS 3.003 bmse001027 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate ; PUBCHEM_IUPAC_NAME bmse001027 1 ; [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001027 1 ; [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse001027 1 ; [(2R)-3-(1-oxohexadecoxy)-2-[(9E,12E)-1-oxooctadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse001027 1 ; [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001027 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC bmse001027 1 isomeric CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC bmse001027 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 P52 P 6.3301 -6.5670 1 bmse001027 1 O49 O 5.4641 -7.0670 2 bmse001027 1 O48 O 9.7942 -4.5670 3 bmse001027 1 O50 O 7.1962 -6.0670 4 bmse001027 1 O51 O 9.7942 -6.5670 5 bmse001027 1 O44 O 8.9282 -3.0670 6 bmse001027 1 O46 O 5.8301 -5.7010 7 bmse001027 1 O47 O 6.8301 -7.4330 8 bmse001027 1 O45 O 10.6603 -5.0670 9 bmse001027 1 N43 N 2.8660 -6.5670 10 bmse001027 1 C22 C 13.2583 1.4330 11 bmse001027 1 C19 C 13.2583 2.4330 12 bmse001027 1 C24 C 12.3923 0.9330 13 bmse001027 1 C17 C 14.1244 2.9330 14 bmse001027 1 C26 C 12.3923 -0.0670 15 bmse001027 1 C15 C 14.1244 3.9330 16 bmse001027 1 C28 C 11.5263 -0.5670 17 bmse001027 1 C13 C 14.9904 4.4330 18 bmse001027 1 C30 C 11.5263 -1.5670 19 bmse001027 1 C11 C 14.9904 5.4330 20 bmse001027 1 C36 C 3.7320 -7.0670 21 bmse001027 1 C9 C 15.8564 5.9330 22 bmse001027 1 C32 C 10.6603 -2.0670 23 bmse001027 1 C3 C 2.0000 -6.0670 24 bmse001027 1 C4 C 2.3660 -7.4330 25 bmse001027 1 C5 C 3.3660 -5.7010 26 bmse001027 1 C37 C 4.5981 -6.5670 27 bmse001027 1 C7 C 15.8564 6.9330 28 bmse001027 1 C34 C 10.6603 -3.0670 29 bmse001027 1 C29 C 14.1244 -6.0670 30 bmse001027 1 C31 C 13.2583 -6.5670 31 bmse001027 1 C2 C 16.7224 7.4330 32 bmse001027 1 C27 C 14.9904 -6.5670 33 bmse001027 1 C41 C 9.7942 -3.5670 34 bmse001027 1 C33 C 12.3923 -6.0670 35 bmse001027 1 C40 C 8.9282 -6.0670 36 bmse001027 1 C25 C 15.8564 -6.0670 37 bmse001027 1 C38 C 8.9282 -5.0670 38 bmse001027 1 C35 C 11.5263 -6.5670 39 bmse001027 1 C39 C 8.0622 -6.5670 40 bmse001027 1 C23 C 16.7224 -6.5670 41 bmse001027 1 C42 C 10.6603 -6.0670 42 bmse001027 1 C21 C 17.5885 -6.0670 43 bmse001027 1 C20 C 18.4545 -6.5670 44 bmse001027 1 C18 C 19.3205 -6.0670 45 bmse001027 1 C10 C 22.7846 -6.0670 46 bmse001027 1 C12 C 21.9186 -6.5670 47 bmse001027 1 C8 C 23.6506 -6.5670 48 bmse001027 1 C16 C 20.1865 -6.5670 49 bmse001027 1 C14 C 21.0526 -6.0670 50 bmse001027 1 C6 C 24.5167 -6.0670 51 bmse001027 1 C1 C 25.3827 -6.5670 52 bmse001027 1 H96 H 13.4704 0.8504 53 bmse001027 1 H97 H 13.8689 1.5407 54 bmse001027 1 H92 H 13.0463 3.0156 55 bmse001027 1 H93 H 12.6477 2.3253 56 bmse001027 1 H100 H 12.1803 1.5156 57 bmse001027 1 H101 H 11.7817 0.8254 58 bmse001027 1 H88 H 14.3364 2.3504 59 bmse001027 1 H89 H 14.7349 3.0407 60 bmse001027 1 H104 H 12.6044 -0.6496 61 bmse001027 1 H105 H 13.0029 0.0407 62 bmse001027 1 H85 H 13.9123 4.5156 63 bmse001027 1 H86 H 13.5138 3.8254 64 bmse001027 1 H108 H 11.3142 0.0156 65 bmse001027 1 H109 H 10.9157 -0.6746 66 bmse001027 1 H82 H 15.2024 3.8504 67 bmse001027 1 H83 H 15.6010 4.5407 68 bmse001027 1 H112 H 11.7383 -2.1496 69 bmse001027 1 H113 H 12.1369 -1.4593 70 bmse001027 1 H78 H 14.7783 6.0156 71 bmse001027 1 H79 H 14.3798 5.3254 72 bmse001027 1 H124 H 3.3335 -7.5419 73 bmse001027 1 H125 H 4.1306 -7.5419 74 bmse001027 1 H74 H 16.0685 5.3504 75 bmse001027 1 H75 H 16.4670 6.0407 76 bmse001027 1 H116 H 10.4482 -1.4844 77 bmse001027 1 H117 H 10.0497 -2.1747 78 bmse001027 1 H66 H 3.9030 -6.0110 79 bmse001027 1 H65 H 3.6760 -5.1640 80 bmse001027 1 H60 H 2.3100 -5.5300 81 bmse001027 1 H59 H 1.4631 -5.7570 82 bmse001027 1 H67 H 2.8291 -5.3910 83 bmse001027 1 H62 H 1.8291 -7.1230 84 bmse001027 1 H63 H 2.0560 -7.9700 85 bmse001027 1 H64 H 2.9030 -7.7430 86 bmse001027 1 H61 H 1.6900 -6.6039 87 bmse001027 1 H126 H 4.9966 -6.0920 88 bmse001027 1 H127 H 4.1996 -6.0920 89 bmse001027 1 H70 H 15.6444 7.5156 90 bmse001027 1 H71 H 15.2458 6.8254 91 bmse001027 1 H120 H 10.8723 -3.6496 92 bmse001027 1 H121 H 11.2708 -2.9593 93 bmse001027 1 H110 H 14.5229 -5.5920 94 bmse001027 1 H111 H 13.7258 -5.5920 95 bmse001027 1 H114 H 12.8598 -7.0419 96 bmse001027 1 H115 H 13.6569 -7.0419 97 bmse001027 1 H106 H 14.5919 -7.0419 98 bmse001027 1 H107 H 15.3889 -7.0419 99 bmse001027 1 H58 H 17.0324 6.8961 100 bmse001027 1 H56 H 17.2594 7.7430 101 bmse001027 1 H57 H 16.4124 7.9700 102 bmse001027 1 H118 H 12.7908 -5.5920 103 bmse001027 1 H119 H 11.9938 -5.5920 104 bmse001027 1 H132 H 9.4651 -5.7570 105 bmse001027 1 H102 H 16.2549 -5.5920 106 bmse001027 1 H103 H 15.4579 -5.5920 107 bmse001027 1 H122 H 11.1278 -7.0419 108 bmse001027 1 H123 H 11.9248 -7.0419 109 bmse001027 1 H128 H 8.7162 -4.4844 110 bmse001027 1 H129 H 8.3176 -5.1746 111 bmse001027 1 H130 H 7.6636 -7.0419 112 bmse001027 1 H131 H 8.4607 -7.0419 113 bmse001027 1 H98 H 16.3239 -7.0419 114 bmse001027 1 H99 H 17.1210 -7.0419 115 bmse001027 1 H95 H 17.5885 -5.4470 116 bmse001027 1 H94 H 18.4545 -7.1870 117 bmse001027 1 H90 H 19.7190 -5.5920 118 bmse001027 1 H91 H 18.9220 -5.5920 119 bmse001027 1 H76 H 23.1831 -5.5920 120 bmse001027 1 H77 H 22.3861 -5.5920 121 bmse001027 1 H80 H 21.5201 -7.0419 122 bmse001027 1 H81 H 22.3171 -7.0419 123 bmse001027 1 H72 H 23.2521 -7.0419 124 bmse001027 1 H73 H 24.0492 -7.0419 125 bmse001027 1 H87 H 20.1865 -7.1870 126 bmse001027 1 H84 H 21.0526 -5.4470 127 bmse001027 1 H68 H 24.9152 -5.5920 128 bmse001027 1 H69 H 24.1181 -5.5920 129 bmse001027 1 H54 H 25.0727 -7.1039 130 bmse001027 1 H55 H 25.9196 -6.8770 131 bmse001027 1 H53 H 25.6927 -6.0300 132 bmse001027 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P52 P1 BMRB bmse001027 1 O49 O2 BMRB bmse001027 1 O48 O3 BMRB bmse001027 1 O50 O4 BMRB bmse001027 1 O51 O5 BMRB bmse001027 1 O44 O6 BMRB bmse001027 1 O46 O7 BMRB bmse001027 1 O47 O8 BMRB bmse001027 1 O45 O9 BMRB bmse001027 1 N43 N10 BMRB bmse001027 1 C22 C11 BMRB bmse001027 1 C19 C12 BMRB bmse001027 1 C24 C13 BMRB bmse001027 1 C17 C14 BMRB bmse001027 1 C26 C15 BMRB bmse001027 1 C15 C16 BMRB bmse001027 1 C28 C17 BMRB bmse001027 1 C13 C18 BMRB bmse001027 1 C30 C19 BMRB bmse001027 1 C11 C20 BMRB bmse001027 1 C36 C21 BMRB bmse001027 1 C9 C22 BMRB bmse001027 1 C32 C23 BMRB bmse001027 1 C3 C24 BMRB bmse001027 1 C4 C25 BMRB bmse001027 1 C5 C26 BMRB bmse001027 1 C37 C27 BMRB bmse001027 1 C7 C28 BMRB bmse001027 1 C34 C29 BMRB bmse001027 1 C29 C30 BMRB bmse001027 1 C31 C31 BMRB bmse001027 1 C2 C32 BMRB bmse001027 1 C27 C33 BMRB bmse001027 1 C41 C34 BMRB bmse001027 1 C33 C35 BMRB bmse001027 1 C40 C36 BMRB bmse001027 1 C25 C37 BMRB bmse001027 1 C38 C38 BMRB bmse001027 1 C35 C39 BMRB bmse001027 1 C39 C40 BMRB bmse001027 1 C23 C41 BMRB bmse001027 1 C42 C42 BMRB bmse001027 1 C21 C43 BMRB bmse001027 1 C20 C44 BMRB bmse001027 1 C18 C45 BMRB bmse001027 1 C10 C46 BMRB bmse001027 1 C12 C47 BMRB bmse001027 1 C8 C48 BMRB bmse001027 1 C16 C49 BMRB bmse001027 1 C14 C50 BMRB bmse001027 1 C6 C51 BMRB bmse001027 1 C1 C52 BMRB bmse001027 1 H96 H53 BMRB bmse001027 1 H97 H54 BMRB bmse001027 1 H92 H55 BMRB bmse001027 1 H93 H56 BMRB bmse001027 1 H100 H57 BMRB bmse001027 1 H101 H58 BMRB bmse001027 1 H88 H59 BMRB bmse001027 1 H89 H60 BMRB bmse001027 1 H104 H61 BMRB bmse001027 1 H105 H62 BMRB bmse001027 1 H85 H63 BMRB bmse001027 1 H86 H64 BMRB bmse001027 1 H108 H65 BMRB bmse001027 1 H109 H66 BMRB bmse001027 1 H82 H67 BMRB bmse001027 1 H83 H68 BMRB bmse001027 1 H112 H69 BMRB bmse001027 1 H113 H70 BMRB bmse001027 1 H78 H71 BMRB bmse001027 1 H79 H72 BMRB bmse001027 1 H124 H73 BMRB bmse001027 1 H125 H74 BMRB bmse001027 1 H74 H75 BMRB bmse001027 1 H75 H76 BMRB bmse001027 1 H116 H77 BMRB bmse001027 1 H117 H78 BMRB bmse001027 1 H66 H79 BMRB bmse001027 1 H65 H80 BMRB bmse001027 1 H60 H81 BMRB bmse001027 1 H59 H82 BMRB bmse001027 1 H67 H83 BMRB bmse001027 1 H62 H84 BMRB bmse001027 1 H63 H85 BMRB bmse001027 1 H64 H86 BMRB bmse001027 1 H61 H87 BMRB bmse001027 1 H126 H88 BMRB bmse001027 1 H127 H89 BMRB bmse001027 1 H70 H90 BMRB bmse001027 1 H71 H91 BMRB bmse001027 1 H120 H92 BMRB bmse001027 1 H121 H93 BMRB bmse001027 1 H110 H94 BMRB bmse001027 1 H111 H95 BMRB bmse001027 1 H114 H96 BMRB bmse001027 1 H115 H97 BMRB bmse001027 1 H106 H98 BMRB bmse001027 1 H107 H99 BMRB bmse001027 1 H58 H100 BMRB bmse001027 1 H56 H101 BMRB bmse001027 1 H57 H102 BMRB bmse001027 1 H118 H103 BMRB bmse001027 1 H119 H104 BMRB bmse001027 1 H132 H105 BMRB bmse001027 1 H102 H106 BMRB bmse001027 1 H103 H107 BMRB bmse001027 1 H122 H108 BMRB bmse001027 1 H123 H109 BMRB bmse001027 1 H128 H110 BMRB bmse001027 1 H129 H111 BMRB bmse001027 1 H130 H112 BMRB bmse001027 1 H131 H113 BMRB bmse001027 1 H98 H114 BMRB bmse001027 1 H99 H115 BMRB bmse001027 1 H95 H116 BMRB bmse001027 1 H94 H117 BMRB bmse001027 1 H90 H118 BMRB bmse001027 1 H91 H119 BMRB bmse001027 1 H76 H120 BMRB bmse001027 1 H77 H121 BMRB bmse001027 1 H80 H122 BMRB bmse001027 1 H81 H123 BMRB bmse001027 1 H72 H124 BMRB bmse001027 1 H73 H125 BMRB bmse001027 1 H87 H126 BMRB bmse001027 1 H84 H127 BMRB bmse001027 1 H68 H128 BMRB bmse001027 1 H69 H129 BMRB bmse001027 1 H54 H130 BMRB bmse001027 1 H55 H131 BMRB bmse001027 1 H53 H132 BMRB bmse001027 1 P52 P52 ALATIS bmse001027 1 O49 O49 ALATIS bmse001027 1 O48 O48 ALATIS bmse001027 1 O50 O50 ALATIS bmse001027 1 O51 O51 ALATIS bmse001027 1 O44 O44 ALATIS bmse001027 1 O46 O46 ALATIS bmse001027 1 O47 O47 ALATIS bmse001027 1 O45 O45 ALATIS bmse001027 1 N43 N43 ALATIS bmse001027 1 C22 C22 ALATIS bmse001027 1 C19 C19 ALATIS bmse001027 1 C24 C24 ALATIS bmse001027 1 C17 C17 ALATIS bmse001027 1 C26 C26 ALATIS bmse001027 1 C15 C15 ALATIS bmse001027 1 C28 C28 ALATIS bmse001027 1 C13 C13 ALATIS bmse001027 1 C30 C30 ALATIS bmse001027 1 C11 C11 ALATIS bmse001027 1 C36 C36 ALATIS bmse001027 1 C9 C9 ALATIS bmse001027 1 C32 C32 ALATIS bmse001027 1 C3 C3 ALATIS bmse001027 1 C4 C4 ALATIS bmse001027 1 C5 C5 ALATIS bmse001027 1 C37 C37 ALATIS bmse001027 1 C7 C7 ALATIS bmse001027 1 C34 C34 ALATIS bmse001027 1 C29 C29 ALATIS bmse001027 1 C31 C31 ALATIS bmse001027 1 C2 C2 ALATIS bmse001027 1 C27 C27 ALATIS bmse001027 1 C41 C41 ALATIS bmse001027 1 C33 C33 ALATIS bmse001027 1 C40 C40 ALATIS bmse001027 1 C25 C25 ALATIS bmse001027 1 C38 C38 ALATIS bmse001027 1 C35 C35 ALATIS bmse001027 1 C39 C39 ALATIS bmse001027 1 C23 C23 ALATIS bmse001027 1 C42 C42 ALATIS bmse001027 1 C21 C21 ALATIS bmse001027 1 C20 C20 ALATIS bmse001027 1 C18 C18 ALATIS bmse001027 1 C10 C10 ALATIS bmse001027 1 C12 C12 ALATIS bmse001027 1 C8 C8 ALATIS bmse001027 1 C16 C16 ALATIS bmse001027 1 C14 C14 ALATIS bmse001027 1 C6 C6 ALATIS bmse001027 1 C1 C1 ALATIS bmse001027 1 H96 H96 ALATIS bmse001027 1 H97 H97 ALATIS bmse001027 1 H92 H92 ALATIS bmse001027 1 H93 H93 ALATIS bmse001027 1 H100 H100 ALATIS bmse001027 1 H101 H101 ALATIS bmse001027 1 H88 H88 ALATIS bmse001027 1 H89 H89 ALATIS bmse001027 1 H104 H104 ALATIS bmse001027 1 H105 H105 ALATIS bmse001027 1 H85 H85 ALATIS bmse001027 1 H86 H86 ALATIS bmse001027 1 H108 H108 ALATIS bmse001027 1 H109 H109 ALATIS bmse001027 1 H82 H82 ALATIS bmse001027 1 H83 H83 ALATIS bmse001027 1 H112 H112 ALATIS bmse001027 1 H113 H113 ALATIS bmse001027 1 H78 H78 ALATIS bmse001027 1 H79 H79 ALATIS bmse001027 1 H124 H124 ALATIS bmse001027 1 H125 H125 ALATIS bmse001027 1 H74 H74 ALATIS bmse001027 1 H75 H75 ALATIS bmse001027 1 H116 H116 ALATIS bmse001027 1 H117 H117 ALATIS bmse001027 1 H66 H66 ALATIS bmse001027 1 H65 H65 ALATIS bmse001027 1 H60 H60 ALATIS bmse001027 1 H59 H59 ALATIS bmse001027 1 H67 H67 ALATIS bmse001027 1 H62 H62 ALATIS bmse001027 1 H63 H63 ALATIS bmse001027 1 H64 H64 ALATIS bmse001027 1 H61 H61 ALATIS bmse001027 1 H126 H126 ALATIS bmse001027 1 H127 H127 ALATIS bmse001027 1 H70 H70 ALATIS bmse001027 1 H71 H71 ALATIS bmse001027 1 H120 H120 ALATIS bmse001027 1 H121 H121 ALATIS bmse001027 1 H110 H110 ALATIS bmse001027 1 H111 H111 ALATIS bmse001027 1 H114 H114 ALATIS bmse001027 1 H115 H115 ALATIS bmse001027 1 H106 H106 ALATIS bmse001027 1 H107 H107 ALATIS bmse001027 1 H58 H58 ALATIS bmse001027 1 H56 H56 ALATIS bmse001027 1 H57 H57 ALATIS bmse001027 1 H118 H118 ALATIS bmse001027 1 H119 H119 ALATIS bmse001027 1 H132 H132 ALATIS bmse001027 1 H102 H102 ALATIS bmse001027 1 H103 H103 ALATIS bmse001027 1 H122 H122 ALATIS bmse001027 1 H123 H123 ALATIS bmse001027 1 H128 H128 ALATIS bmse001027 1 H129 H129 ALATIS bmse001027 1 H130 H130 ALATIS bmse001027 1 H131 H131 ALATIS bmse001027 1 H98 H98 ALATIS bmse001027 1 H99 H99 ALATIS bmse001027 1 H95 H95 ALATIS bmse001027 1 H94 H94 ALATIS bmse001027 1 H90 H90 ALATIS bmse001027 1 H91 H91 ALATIS bmse001027 1 H76 H76 ALATIS bmse001027 1 H77 H77 ALATIS bmse001027 1 H80 H80 ALATIS bmse001027 1 H81 H81 ALATIS bmse001027 1 H72 H72 ALATIS bmse001027 1 H73 H73 ALATIS bmse001027 1 H87 H87 ALATIS bmse001027 1 H84 H84 ALATIS bmse001027 1 H68 H68 ALATIS bmse001027 1 H69 H69 ALATIS bmse001027 1 H54 H54 ALATIS bmse001027 1 H55 H55 ALATIS bmse001027 1 H53 H53 ALATIS bmse001027 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 P52 O49 bmse001027 1 2 covalent SING P52 O50 bmse001027 1 3 covalent SING P52 O46 bmse001027 1 4 covalent DOUB P52 O47 bmse001027 1 5 covalent SING O49 C37 bmse001027 1 6 covalent SING O48 C41 bmse001027 1 7 covalent SING O48 C38 bmse001027 1 8 covalent SING O50 C39 bmse001027 1 9 covalent SING C40 O51 bmse001027 1 10 covalent SING O51 C42 bmse001027 1 11 covalent DOUB O44 C41 bmse001027 1 12 covalent DOUB O45 C42 bmse001027 1 13 covalent SING N43 C36 bmse001027 1 14 covalent SING N43 C3 bmse001027 1 15 covalent SING N43 C4 bmse001027 1 16 covalent SING N43 C5 bmse001027 1 17 covalent SING C22 C19 bmse001027 1 18 covalent SING C22 C24 bmse001027 1 19 covalent SING C22 H96 bmse001027 1 20 covalent SING C22 H97 bmse001027 1 21 covalent SING C19 C17 bmse001027 1 22 covalent SING C19 H92 bmse001027 1 23 covalent SING C19 H93 bmse001027 1 24 covalent SING C24 C26 bmse001027 1 25 covalent SING C24 H100 bmse001027 1 26 covalent SING C24 H101 bmse001027 1 27 covalent SING C17 C15 bmse001027 1 28 covalent SING C17 H88 bmse001027 1 29 covalent SING C17 H89 bmse001027 1 30 covalent SING C26 C28 bmse001027 1 31 covalent SING C26 H104 bmse001027 1 32 covalent SING C26 H105 bmse001027 1 33 covalent SING C15 C13 bmse001027 1 34 covalent SING C15 H85 bmse001027 1 35 covalent SING C15 H86 bmse001027 1 36 covalent SING C28 C30 bmse001027 1 37 covalent SING C28 H108 bmse001027 1 38 covalent SING C28 H109 bmse001027 1 39 covalent SING C13 C11 bmse001027 1 40 covalent SING C13 H82 bmse001027 1 41 covalent SING C13 H83 bmse001027 1 42 covalent SING C30 C32 bmse001027 1 43 covalent SING C30 H112 bmse001027 1 44 covalent SING C30 H113 bmse001027 1 45 covalent SING C11 C9 bmse001027 1 46 covalent SING C11 H78 bmse001027 1 47 covalent SING C11 H79 bmse001027 1 48 covalent SING C36 C37 bmse001027 1 49 covalent SING C36 H124 bmse001027 1 50 covalent SING C36 H125 bmse001027 1 51 covalent SING C9 C7 bmse001027 1 52 covalent SING C9 H74 bmse001027 1 53 covalent SING C9 H75 bmse001027 1 54 covalent SING C32 C34 bmse001027 1 55 covalent SING C32 H116 bmse001027 1 56 covalent SING C32 H117 bmse001027 1 57 covalent SING C3 H60 bmse001027 1 58 covalent SING C3 H59 bmse001027 1 59 covalent SING C3 H61 bmse001027 1 60 covalent SING C4 H62 bmse001027 1 61 covalent SING C4 H63 bmse001027 1 62 covalent SING C4 H64 bmse001027 1 63 covalent SING C5 H66 bmse001027 1 64 covalent SING C5 H65 bmse001027 1 65 covalent SING C5 H67 bmse001027 1 66 covalent SING C37 H126 bmse001027 1 67 covalent SING C37 H127 bmse001027 1 68 covalent SING C7 C2 bmse001027 1 69 covalent SING C7 H70 bmse001027 1 70 covalent SING C7 H71 bmse001027 1 71 covalent SING C34 C41 bmse001027 1 72 covalent SING C34 H120 bmse001027 1 73 covalent SING C34 H121 bmse001027 1 74 covalent SING C29 C31 bmse001027 1 75 covalent SING C29 C27 bmse001027 1 76 covalent SING C29 H110 bmse001027 1 77 covalent SING C29 H111 bmse001027 1 78 covalent SING C31 C33 bmse001027 1 79 covalent SING C31 H114 bmse001027 1 80 covalent SING C31 H115 bmse001027 1 81 covalent SING C2 H58 bmse001027 1 82 covalent SING C2 H56 bmse001027 1 83 covalent SING C2 H57 bmse001027 1 84 covalent SING C27 C25 bmse001027 1 85 covalent SING C27 H106 bmse001027 1 86 covalent SING C27 H107 bmse001027 1 87 covalent SING C33 C35 bmse001027 1 88 covalent SING C33 H118 bmse001027 1 89 covalent SING C33 H119 bmse001027 1 90 covalent SING C40 C38 bmse001027 1 91 covalent SING C40 C39 bmse001027 1 92 covalent SING C40 H132 bmse001027 1 93 covalent SING C25 C23 bmse001027 1 94 covalent SING C25 H102 bmse001027 1 95 covalent SING C25 H103 bmse001027 1 96 covalent SING C38 H128 bmse001027 1 97 covalent SING C38 H129 bmse001027 1 98 covalent SING C35 C42 bmse001027 1 99 covalent SING C35 H122 bmse001027 1 100 covalent SING C35 H123 bmse001027 1 101 covalent SING C39 H130 bmse001027 1 102 covalent SING C39 H131 bmse001027 1 103 covalent SING C23 C21 bmse001027 1 104 covalent SING C23 H98 bmse001027 1 105 covalent SING C23 H99 bmse001027 1 106 covalent DOUB C21 C20 bmse001027 1 107 covalent SING C21 H95 bmse001027 1 108 covalent SING C20 C18 bmse001027 1 109 covalent SING C20 H94 bmse001027 1 110 covalent SING C18 C16 bmse001027 1 111 covalent SING C18 H90 bmse001027 1 112 covalent SING C18 H91 bmse001027 1 113 covalent SING C10 C12 bmse001027 1 114 covalent SING C10 C8 bmse001027 1 115 covalent SING C10 H76 bmse001027 1 116 covalent SING C10 H77 bmse001027 1 117 covalent SING C12 C14 bmse001027 1 118 covalent SING C12 H80 bmse001027 1 119 covalent SING C12 H81 bmse001027 1 120 covalent SING C8 C6 bmse001027 1 121 covalent SING C8 H72 bmse001027 1 122 covalent SING C8 H73 bmse001027 1 123 covalent DOUB C16 C14 bmse001027 1 124 covalent SING C16 H87 bmse001027 1 125 covalent SING C14 H84 bmse001027 1 126 covalent SING C6 C1 bmse001027 1 127 covalent SING C6 H68 bmse001027 1 128 covalent SING C6 H69 bmse001027 1 129 covalent SING C1 H54 bmse001027 1 130 covalent SING C1 H55 bmse001027 1 131 covalent SING C1 H53 bmse001027 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 160963346 sid L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 yes PubChem 16213884 cid L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 yes CAS 8002-43-5 ? L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 yes 'Beilstein Registry Number' 5209585 ? L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 yes EC 232-307-2 ? L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 no PubChem 24874850 sid L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 no PubChem 7983079 sid L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 no PubChem 40717462 sid L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 no Sigma-Aldrich 61752_FLUKA ? L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 no ChemSpider 17341551 ? L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 no LipidMAPS LMGP01010592 ? L-alpha-Phosphatidylcholine 'matching entry' bmse001027 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse001027 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001027 _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.Entry_ID _Sample_component.Sample_ID 1 L-alpha-Phosphatidylcholine 'natural abundance' 1 $L-alpha-Phosphatidylcholine Solute 100 mM sigma 'L-alpha-Phosphatidylcholine from egg yolk, Type XVI-E, >=99%' bmse001027 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse001027 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse001027 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 bmse001027 _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 bmse001027 1 temperature 298 K bmse001027 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001027 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001027 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001027 1 Processing bmse001027 1 'Data analysis' bmse001027 1 'Peak picking' bmse001027 1 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 bmse001027 _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 bmse001027 _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 bmse001027 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001027 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' bmse001027 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001027 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001027 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001027 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001027 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001027 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001027 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001027 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001027 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001027 1 3 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001027 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001027 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001027 1 4 02.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001027 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001027 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001027 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001027 1 5 03.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001027 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001027 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001027 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001027 1 6 03.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001027 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001027 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001027 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001027 1 7 03.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001027 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001027 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001027 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001027 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001027 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 bmse001027 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001027 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001027 1 stop_ save_