data_bmse000478
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000478
_Entry.Title Lanosterol
_Entry.Version_type original
_Entry.Submission_date 2008-04-21
_Entry.Accession_date 2008-04-21
_Entry.Last_release_date 2008-04-21
_Entry.Original_release_date 2008-04-21
_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/BMSE000478
_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 ? bmse000478
2 Mark Anderson E. bmse000478
3 John Markley L. bmse000478
stop_
loop_
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
metabolomics 'Madison Metabolomics Consortium' MMC bmse000478
stop_
loop_
_Data_set.Entry_ID
bmse000478
stop_
loop_
_Datum.Entry_ID
bmse000478
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2008-04-21 2008-04-21 original BMRB 'Original spectra from MMC' bmse000478
2 . . 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000478
3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000478
4 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000478
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID bmse000478
_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. bmse000478 1
2 T. Barrett T. ? bmse000478 1
3 D. Benson D. A. bmse000478 1
4 S. Bryant S. H. bmse000478 1
5 K. Canese K. ? bmse000478 1
6 V. Chetvenin V. ? bmse000478 1
7 D. Church D. M. bmse000478 1
8 M. DiCuccio M. ? bmse000478 1
9 R. Edgar R. ? bmse000478 1
10 S. Federhen S. ? bmse000478 1
11 L. Geer L. Y. bmse000478 1
12 W. Helmberg W. ? bmse000478 1
13 Y. Kapustin Y. ? bmse000478 1
14 D. Kenton D. L. bmse000478 1
15 O. Khovayko O. ? bmse000478 1
16 D. Lipman D. J. bmse000478 1
17 T. Madden T. L. bmse000478 1
18 D. Maglott D. R. bmse000478 1
19 J. Ostell J. ? bmse000478 1
20 K. Pruitt K. D. bmse000478 1
21 G. Schuler G. D. bmse000478 1
22 L. Schriml L. M. bmse000478 1
23 E. Sequeira E. ? bmse000478 1
24 S. Sherry S. T. bmse000478 1
25 K. Sirotkin K. ? bmse000478 1
26 A. Souvorov A. ? bmse000478 1
27 G. Starchenko G. ? bmse000478 1
28 T. Suzek T. O. bmse000478 1
29 R. Tatusov R. ? bmse000478 1
30 T. Tatusova T. A. bmse000478 1
31 L. Bagner L. ? bmse000478 1
32 E. Yaschenko E. ? bmse000478 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID bmse000478
_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 bmse000478 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 bmse000478
_Chem_comp.ID 1
_Chem_comp.Name Lanosterol
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000478
_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 bmse000478.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000478.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
Lanosta-8,24-dienol synonym bmse000478 1
4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol synonym bmse000478 1
lanosta-8,24-dien-3beta-ol synonym bmse000478 1
Lanosterin synonym bmse000478 1
Lanosta-8,24-dien-3.beta.-ol synonym bmse000478 1
'Lanosta-8,24-dien-3-ol, (3.beta.)-' synonym bmse000478 1
(3beta)-lanosta-8,24-dien-3-ol synonym bmse000478 1
8,24-Lanostadien-3beta-ol synonym bmse000478 1
3beta-Hydroxy-8,24-lanostadiene synonym bmse000478 1
Lanosterol synonym bmse000478 1
Lanster synonym bmse000478 1
(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol synonym bmse000478 1
LANOSTEROL synonym bmse000478 1
'Cholesta-8,24-dien-3-ol, 4,4,14-trimethyl-, (3.beta.,5.alpha.)-' synonym bmse000478 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 bmse000478 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 bmse000478 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 bmse000478 1
Lanosterol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000478 1
Lanosterol PUBCHEM_IUPAC_OPENEYE_NAME bmse000478 1
Lanosterol PUBCHEM_IUPAC_CAS_NAME bmse000478 1
Lanosterol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000478 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 bmse000478 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 bmse000478 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 bmse000478 1
C29 C 7.9288 -0.1735 2 bmse000478 1
C30 C 7.9288 -1.1735 3 bmse000478 1
C22 C 8.8750 0.1313 4 bmse000478 1
C28 C 5.2868 -1.6803 5 bmse000478 1
C24 C 7.0628 -1.6735 6 bmse000478 1
C25 C 5.2787 -2.7219 7 bmse000478 1
C23 C 6.1968 -1.1735 8 bmse000478 1
C18 C 8.8750 -1.4782 9 bmse000478 1
C19 C 7.0628 0.3265 10 bmse000478 1
C14 C 9.4587 -0.6735 11 bmse000478 1
C15 C 6.1968 -0.1735 12 bmse000478 1
C27 C 4.3433 -3.2716 13 bmse000478 1
C12 C 7.0789 -2.7150 14 bmse000478 1
C13 C 6.1808 -3.2427 15 bmse000478 1
C17 C 4.3599 -1.1162 16 bmse000478 1
C21 C 9.1857 1.0818 17 bmse000478 1
C7 C 7.9288 0.8265 18 bmse000478 1
C8 C 7.9288 -2.1735 19 bmse000478 1
C26 C 3.4037 -2.7291 20 bmse000478 1
C16 C 3.4121 -1.6442 21 bmse000478 1
C6 C 5.2945 -0.6803 22 bmse000478 1
C4 C 3.8467 -4.1396 23 bmse000478 1
C5 C 4.8467 -4.1357 24 bmse000478 1
C11 C 10.1642 1.2880 25 bmse000478 1
C3 C 8.5179 1.8261 26 bmse000478 1
C9 C 10.4749 2.2385 27 bmse000478 1
C10 C 11.4534 2.4448 28 bmse000478 1
C20 C 11.7640 3.3953 29 bmse000478 1
C1 C 12.7425 3.6015 30 bmse000478 1
C2 C 11.0962 4.1396 31 bmse000478 1
H78 H 9.7148 0.2632 32 bmse000478 1
H79 H 5.2820 -3.5719 33 bmse000478 1
H73 H 8.6240 -2.0451 34 bmse000478 1
H74 H 9.4124 -1.7874 35 bmse000478 1
H75 H 7.4613 0.8015 36 bmse000478 1
H76 H 6.6643 0.8015 37 bmse000478 1
H65 H 9.9195 -1.0882 38 bmse000478 1
H66 H 9.9195 -0.2587 39 bmse000478 1
H67 H 5.9847 0.4092 40 bmse000478 1
H68 H 5.5862 -0.2811 41 bmse000478 1
H61 H 7.2969 -3.2954 42 bmse000478 1
H62 H 7.6880 -2.5995 43 bmse000478 1
H63 H 5.7835 -3.7187 44 bmse000478 1
H64 H 6.5818 -3.7156 45 bmse000478 1
H71 H 4.7681 -0.6496 46 bmse000478 1
H72 H 3.9700 -0.6342 47 bmse000478 1
H77 H 9.3783 1.6711 48 bmse000478 1
H51 H 8.5488 0.8265 49 bmse000478 1
H52 H 7.9288 1.4465 50 bmse000478 1
H50 H 7.3088 0.8265 51 bmse000478 1
H54 H 7.3088 -2.1735 52 bmse000478 1
H55 H 7.9288 -2.7935 53 bmse000478 1
H53 H 8.5488 -2.1735 54 bmse000478 1
H80 H 3.4025 -3.3491 55 bmse000478 1
H69 H 3.2075 -1.0589 56 bmse000478 1
H70 H 2.8004 -1.7456 57 bmse000478 1
H48 H 5.9145 -0.6851 58 bmse000478 1
H49 H 5.2993 -0.0604 59 bmse000478 1
H47 H 4.6745 -0.6756 60 bmse000478 1
H41 H 3.3085 -3.8317 61 bmse000478 1
H43 H 3.5387 -4.6777 62 bmse000478 1
H42 H 4.3848 -4.4475 63 bmse000478 1
H46 H 4.3109 -4.4478 64 bmse000478 1
H45 H 5.1587 -4.6715 65 bmse000478 1
H44 H 5.3824 -3.8237 66 bmse000478 1
H59 H 10.1848 0.6684 67 bmse000478 1
H60 H 10.7780 1.2007 68 bmse000478 1
H39 H 8.9793 2.2402 69 bmse000478 1
H40 H 8.1038 2.2876 70 bmse000478 1
H38 H 8.0564 1.4120 71 bmse000478 1
H81 H 2.0000 -2.9137 72 bmse000478 1
H56 H 10.4543 2.8582 73 bmse000478 1
H57 H 9.8611 2.3259 74 bmse000478 1
H58 H 11.8674 1.9833 75 bmse000478 1
H34 H 12.8704 2.9948 76 bmse000478 1
H32 H 13.3492 3.7294 77 bmse000478 1
H33 H 12.6147 4.2082 78 bmse000478 1
H37 H 11.5577 4.5536 79 bmse000478 1
H36 H 10.6821 4.6010 80 bmse000478 1
H35 H 10.6347 3.7255 81 bmse000478 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 bmse000478 1
C29 C2 BMRB bmse000478 1
C30 C3 BMRB bmse000478 1
C22 C4 BMRB bmse000478 1
C28 C5 BMRB bmse000478 1
C24 C6 BMRB bmse000478 1
C25 C7 BMRB bmse000478 1
C23 C8 BMRB bmse000478 1
C18 C9 BMRB bmse000478 1
C19 C10 BMRB bmse000478 1
C14 C11 BMRB bmse000478 1
C15 C12 BMRB bmse000478 1
C27 C13 BMRB bmse000478 1
C12 C14 BMRB bmse000478 1
C13 C15 BMRB bmse000478 1
C17 C16 BMRB bmse000478 1
C21 C17 BMRB bmse000478 1
C7 C18 BMRB bmse000478 1
C8 C19 BMRB bmse000478 1
C26 C20 BMRB bmse000478 1
C16 C21 BMRB bmse000478 1
C6 C22 BMRB bmse000478 1
C4 C23 BMRB bmse000478 1
C5 C24 BMRB bmse000478 1
C11 C25 BMRB bmse000478 1
C3 C26 BMRB bmse000478 1
C9 C27 BMRB bmse000478 1
C10 C28 BMRB bmse000478 1
C20 C29 BMRB bmse000478 1
C1 C30 BMRB bmse000478 1
C2 C31 BMRB bmse000478 1
H78 H32 BMRB bmse000478 1
H79 H33 BMRB bmse000478 1
H73 H34 BMRB bmse000478 1
H74 H35 BMRB bmse000478 1
H75 H36 BMRB bmse000478 1
H76 H37 BMRB bmse000478 1
H65 H38 BMRB bmse000478 1
H66 H39 BMRB bmse000478 1
H67 H40 BMRB bmse000478 1
H68 H41 BMRB bmse000478 1
H61 H42 BMRB bmse000478 1
H62 H43 BMRB bmse000478 1
H63 H44 BMRB bmse000478 1
H64 H45 BMRB bmse000478 1
H71 H46 BMRB bmse000478 1
H72 H47 BMRB bmse000478 1
H77 H48 BMRB bmse000478 1
H51 H49 BMRB bmse000478 1
H52 H50 BMRB bmse000478 1
H50 H51 BMRB bmse000478 1
H54 H52 BMRB bmse000478 1
H55 H53 BMRB bmse000478 1
H53 H54 BMRB bmse000478 1
H80 H55 BMRB bmse000478 1
H69 H56 BMRB bmse000478 1
H70 H57 BMRB bmse000478 1
H48 H58 BMRB bmse000478 1
H49 H59 BMRB bmse000478 1
H47 H60 BMRB bmse000478 1
H41 H61 BMRB bmse000478 1
H43 H62 BMRB bmse000478 1
H42 H63 BMRB bmse000478 1
H46 H64 BMRB bmse000478 1
H45 H65 BMRB bmse000478 1
H44 H66 BMRB bmse000478 1
H59 H67 BMRB bmse000478 1
H60 H68 BMRB bmse000478 1
H39 H69 BMRB bmse000478 1
H40 H70 BMRB bmse000478 1
H38 H71 BMRB bmse000478 1
H81 H72 BMRB bmse000478 1
H56 H73 BMRB bmse000478 1
H57 H74 BMRB bmse000478 1
H58 H75 BMRB bmse000478 1
H34 H76 BMRB bmse000478 1
H32 H77 BMRB bmse000478 1
H33 H78 BMRB bmse000478 1
H37 H79 BMRB bmse000478 1
H36 H80 BMRB bmse000478 1
H35 H81 BMRB bmse000478 1
O31 O31 ALATIS bmse000478 1
C29 C29 ALATIS bmse000478 1
C30 C30 ALATIS bmse000478 1
C22 C22 ALATIS bmse000478 1
C28 C28 ALATIS bmse000478 1
C24 C24 ALATIS bmse000478 1
C25 C25 ALATIS bmse000478 1
C23 C23 ALATIS bmse000478 1
C18 C18 ALATIS bmse000478 1
C19 C19 ALATIS bmse000478 1
C14 C14 ALATIS bmse000478 1
C15 C15 ALATIS bmse000478 1
C27 C27 ALATIS bmse000478 1
C12 C12 ALATIS bmse000478 1
C13 C13 ALATIS bmse000478 1
C17 C17 ALATIS bmse000478 1
C21 C21 ALATIS bmse000478 1
C7 C7 ALATIS bmse000478 1
C8 C8 ALATIS bmse000478 1
C26 C26 ALATIS bmse000478 1
C16 C16 ALATIS bmse000478 1
C6 C6 ALATIS bmse000478 1
C4 C4 ALATIS bmse000478 1
C5 C5 ALATIS bmse000478 1
C11 C11 ALATIS bmse000478 1
C3 C3 ALATIS bmse000478 1
C9 C9 ALATIS bmse000478 1
C10 C10 ALATIS bmse000478 1
C20 C20 ALATIS bmse000478 1
C1 C1 ALATIS bmse000478 1
C2 C2 ALATIS bmse000478 1
H78 H78 ALATIS bmse000478 1
H79 H79 ALATIS bmse000478 1
H73 H73 ALATIS bmse000478 1
H74 H74 ALATIS bmse000478 1
H75 H75 ALATIS bmse000478 1
H76 H76 ALATIS bmse000478 1
H65 H65 ALATIS bmse000478 1
H66 H66 ALATIS bmse000478 1
H67 H67 ALATIS bmse000478 1
H68 H68 ALATIS bmse000478 1
H61 H61 ALATIS bmse000478 1
H62 H62 ALATIS bmse000478 1
H63 H63 ALATIS bmse000478 1
H64 H64 ALATIS bmse000478 1
H71 H71 ALATIS bmse000478 1
H72 H72 ALATIS bmse000478 1
H77 H77 ALATIS bmse000478 1
H51 H51 ALATIS bmse000478 1
H52 H52 ALATIS bmse000478 1
H50 H50 ALATIS bmse000478 1
H54 H54 ALATIS bmse000478 1
H55 H55 ALATIS bmse000478 1
H53 H53 ALATIS bmse000478 1
H80 H80 ALATIS bmse000478 1
H69 H69 ALATIS bmse000478 1
H70 H70 ALATIS bmse000478 1
H48 H48 ALATIS bmse000478 1
H49 H49 ALATIS bmse000478 1
H47 H47 ALATIS bmse000478 1
H41 H41 ALATIS bmse000478 1
H43 H43 ALATIS bmse000478 1
H42 H42 ALATIS bmse000478 1
H46 H46 ALATIS bmse000478 1
H45 H45 ALATIS bmse000478 1
H44 H44 ALATIS bmse000478 1
H59 H59 ALATIS bmse000478 1
H60 H60 ALATIS bmse000478 1
H39 H39 ALATIS bmse000478 1
H40 H40 ALATIS bmse000478 1
H38 H38 ALATIS bmse000478 1
H81 H81 ALATIS bmse000478 1
H56 H56 ALATIS bmse000478 1
H57 H57 ALATIS bmse000478 1
H58 H58 ALATIS bmse000478 1
H34 H34 ALATIS bmse000478 1
H32 H32 ALATIS bmse000478 1
H33 H33 ALATIS bmse000478 1
H37 H37 ALATIS bmse000478 1
H36 H36 ALATIS bmse000478 1
H35 H35 ALATIS bmse000478 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 bmse000478 1
2 covalent SING O31 H81 bmse000478 1
3 covalent SING C29 C30 bmse000478 1
4 covalent SING C29 C22 bmse000478 1
5 covalent SING C29 C19 bmse000478 1
6 covalent SING C29 C7 bmse000478 1
7 covalent SING C30 C24 bmse000478 1
8 covalent SING C30 C18 bmse000478 1
9 covalent SING C30 C8 bmse000478 1
10 covalent SING C22 C14 bmse000478 1
11 covalent SING C22 C21 bmse000478 1
12 covalent SING C22 H78 bmse000478 1
13 covalent SING C28 C25 bmse000478 1
14 covalent SING C28 C23 bmse000478 1
15 covalent SING C28 C17 bmse000478 1
16 covalent SING C28 C6 bmse000478 1
17 covalent DOUB C24 C23 bmse000478 1
18 covalent SING C24 C12 bmse000478 1
19 covalent SING C25 C27 bmse000478 1
20 covalent SING C25 C13 bmse000478 1
21 covalent SING C25 H79 bmse000478 1
22 covalent SING C23 C15 bmse000478 1
23 covalent SING C18 C14 bmse000478 1
24 covalent SING C18 H73 bmse000478 1
25 covalent SING C18 H74 bmse000478 1
26 covalent SING C19 C15 bmse000478 1
27 covalent SING C19 H75 bmse000478 1
28 covalent SING C19 H76 bmse000478 1
29 covalent SING C14 H65 bmse000478 1
30 covalent SING C14 H66 bmse000478 1
31 covalent SING C15 H67 bmse000478 1
32 covalent SING C15 H68 bmse000478 1
33 covalent SING C27 C26 bmse000478 1
34 covalent SING C27 C4 bmse000478 1
35 covalent SING C27 C5 bmse000478 1
36 covalent SING C12 C13 bmse000478 1
37 covalent SING C12 H61 bmse000478 1
38 covalent SING C12 H62 bmse000478 1
39 covalent SING C13 H63 bmse000478 1
40 covalent SING C13 H64 bmse000478 1
41 covalent SING C17 C16 bmse000478 1
42 covalent SING C17 H71 bmse000478 1
43 covalent SING C17 H72 bmse000478 1
44 covalent SING C21 C11 bmse000478 1
45 covalent SING C21 C3 bmse000478 1
46 covalent SING C21 H77 bmse000478 1
47 covalent SING C7 H51 bmse000478 1
48 covalent SING C7 H52 bmse000478 1
49 covalent SING C7 H50 bmse000478 1
50 covalent SING C8 H54 bmse000478 1
51 covalent SING C8 H55 bmse000478 1
52 covalent SING C8 H53 bmse000478 1
53 covalent SING C26 C16 bmse000478 1
54 covalent SING C26 H80 bmse000478 1
55 covalent SING C16 H69 bmse000478 1
56 covalent SING C16 H70 bmse000478 1
57 covalent SING C6 H48 bmse000478 1
58 covalent SING C6 H49 bmse000478 1
59 covalent SING C6 H47 bmse000478 1
60 covalent SING C4 H41 bmse000478 1
61 covalent SING C4 H43 bmse000478 1
62 covalent SING C4 H42 bmse000478 1
63 covalent SING C5 H46 bmse000478 1
64 covalent SING C5 H45 bmse000478 1
65 covalent SING C5 H44 bmse000478 1
66 covalent SING C11 C9 bmse000478 1
67 covalent SING C11 H59 bmse000478 1
68 covalent SING C11 H60 bmse000478 1
69 covalent SING C3 H39 bmse000478 1
70 covalent SING C3 H40 bmse000478 1
71 covalent SING C3 H38 bmse000478 1
72 covalent SING C9 C10 bmse000478 1
73 covalent SING C9 H56 bmse000478 1
74 covalent SING C9 H57 bmse000478 1
75 covalent DOUB C10 C20 bmse000478 1
76 covalent SING C10 H58 bmse000478 1
77 covalent SING C20 C1 bmse000478 1
78 covalent SING C20 C2 bmse000478 1
79 covalent SING C1 H34 bmse000478 1
80 covalent SING C1 H32 bmse000478 1
81 covalent SING C1 H33 bmse000478 1
82 covalent SING C2 H37 bmse000478 1
83 covalent SING C2 H36 bmse000478 1
84 covalent SING C2 H35 bmse000478 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' bmse000478 1
no PubChem 4861 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 108662 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 7990923 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 24896417 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 8143526 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 12158930 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 4266378 sid Lanosterol 'matching entry' bmse000478 1
no PubChem 30045540 sid Lanosterol 'matching entry' bmse000478 1
no 'CAS Registry' 79-63-0 'registry number' Lanosterol 'matching entry' bmse000478 1
no Sigma-Aldrich L5768_SIGMA ? Lanosterol 'matching entry' bmse000478 1
no ChEBI CHEBI:16521 ? Lanosterol 'matching entry' bmse000478 1
no 'CambridgeSoft Corporation' 5602 ? Lanosterol 'matching entry' bmse000478 1
no LipidMAPS LMST01010017 ? Lanosterol 'matching entry' bmse000478 1
no ZINC ZINC03870056 ? Lanosterol 'matching entry' bmse000478 1
no ChemSpider 216175 ? Lanosterol 'matching entry' bmse000478 1
no KEGG C01724 'compound ID' Lanosterol 'matching entry' bmse000478 1
no DTP/NCI 60677 ? Lanosterol 'matching entry' bmse000478 1
yes MMCD cq_01107 ? Lanosterol 'matching entry' bmse000478 1
yes MDL MFCD00021108 ? Lanosterol 'matching entry' bmse000478 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 bmse000478 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000478
_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 bmse000478 1
2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000478 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 bmse000478
_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 bmse000478 1
temperature 298 K bmse000478 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000478
_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' bmse000478 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000478 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000478
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000478 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000478 2
Processing bmse000478 2
'Data analysis' bmse000478 2
'Peak picking' bmse000478 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000478
_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' bmse000478 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000478 3
'Peak picking' bmse000478 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 bmse000478
_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 bmse000478
_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 bmse000478 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000478 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000478 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000478 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000478 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000478 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000478 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' bmse000478 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000478 1
2 HH_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse000478 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000478 1
3 13C text/directory nmr/set01 'NMR experiment directory' bmse000478 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000478 1
4 DEPT_90 text/directory nmr/set01 'NMR experiment directory' bmse000478 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000478 1
5 DEPT_135 text/directory nmr/set01 'NMR experiment directory' bmse000478 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000478 1
6 1H_13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse000478 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000478 1
7 1H_13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse000478 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000478 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 bmse000478
_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 bmse000478 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000478 1
stop_
save_