data_bmse000366 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000366 _Entry.Title beta-carotene _Entry.Version_type original _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2008-01-21 _Entry.Original_release_date 2008-01-21 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000366 _Entry.BMRB_internal_directory_name beta_carotene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000366 2 Mark Anderson E. bmse000366 3 John Markley L. bmse000366 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000366 stop_ loop_ _Data_set.Entry_ID bmse000366 stop_ loop_ _Datum.Entry_ID bmse000366 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 . . 2008-01-21 2008-01-21 original BMRB 'Original spectra from MMC' bmse000366 2 . . 2008-01-22 2008-01-22 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000366 3 . . 2008-03-18 2008-03-08 update BMRB "removed from collection at author's request" bmse000366 4 . . 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000366 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000366 6 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000366 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000366 _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. bmse000366 1 2 T. Barrett T. ? bmse000366 1 3 D. Benson D. A. bmse000366 1 4 S. Bryant S. H. bmse000366 1 5 K. Canese K. ? bmse000366 1 6 V. Chetvenin V. ? bmse000366 1 7 D. Church D. M. bmse000366 1 8 M. DiCuccio M. ? bmse000366 1 9 R. Edgar R. ? bmse000366 1 10 S. Federhen S. ? bmse000366 1 11 L. Geer L. Y. bmse000366 1 12 W. Helmberg W. ? bmse000366 1 13 Y. Kapustin Y. ? bmse000366 1 14 D. Kenton D. L. bmse000366 1 15 O. Khovayko O. ? bmse000366 1 16 D. Lipman D. J. bmse000366 1 17 T. Madden T. L. bmse000366 1 18 D. Maglott D. R. bmse000366 1 19 J. Ostell J. ? bmse000366 1 20 K. Pruitt K. D. bmse000366 1 21 G. Schuler G. D. bmse000366 1 22 L. Schriml L. M. bmse000366 1 23 E. Sequeira E. ? bmse000366 1 24 S. Sherry S. T. bmse000366 1 25 K. Sirotkin K. ? bmse000366 1 26 A. Souvorov A. ? bmse000366 1 27 G. Starchenko G. ? bmse000366 1 28 T. Suzek T. O. bmse000366 1 29 R. Tatusov R. ? bmse000366 1 30 T. Tatusova T. A. bmse000366 1 31 L. Bagner L. ? bmse000366 1 32 E. Yaschenko E. ? bmse000366 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000366 _Entity.ID 1 _Entity.Name beta-carotene _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 bmse000366 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 bmse000366 _Chem_comp.ID 1 _Chem_comp.Name beta-carotene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000366 _Chem_comp.InChI_code InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ _Chem_comp.Formula 'C40 H56' _Chem_comp.Formula_weight 536.87264 _Chem_comp.Formula_mono_iso_wt_nat 536.4382017976 _Chem_comp.Formula_mono_iso_wt_13C 576.5723953096 _Chem_comp.Formula_mono_iso_wt_15N 536.4382017976 _Chem_comp.Formula_mono_iso_wt_13C_15N 576.5723953096 _Chem_comp.Image_file_name bmse000366.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000366.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 KPMK synonym bmse000366 1 Beta-carotene synonym bmse000366 1 ; (all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5, 7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6, 6-trimethylcyclohexene] ; synonym bmse000366 1 beta-CAROTENE synonym bmse000366 1 '.Beta., .beta.-Carotene' synonym bmse000366 1 b-Carotene synonym bmse000366 1 'C.I. Food Orange 5' synonym bmse000366 1 'beta-Carotene, all-trans-' synonym bmse000366 1 BETA-CAROTENE synonym bmse000366 1 All-trans-.beta.-Carotene synonym bmse000366 1 all-trans-beta-Carotene synonym bmse000366 1 'Zlut prirodni 26 [Czech]' synonym bmse000366 1 'Solatene (TN)' synonym bmse000366 1 'Karotin [Czech]' synonym bmse000366 1 beta-Carotene synonym bmse000366 1 Provatene synonym bmse000366 1 Carotaben synonym bmse000366 1 'Betacaroteno [Spanish]' synonym bmse000366 1 trans-B-Carotene synonym bmse000366 1 Solatene synonym bmse000366 1 '.beta. Carotene' synonym bmse000366 1 all-trans-beta-carotene synonym bmse000366 1 ; 1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)- ; synonym bmse000366 1 'Natural Yellow 26' synonym bmse000366 1 'beta carotene [USAN]' synonym bmse000366 1 'Provitamin A' synonym bmse000366 1 'Betacarotenum [Latin]' synonym bmse000366 1 BCR synonym bmse000366 1 .beta.,.beta.-Carotene synonym bmse000366 1 Serlabo synonym bmse000366 1 ; 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene) ; synonym bmse000366 1 .Beta.-Carotene synonym bmse000366 1 beta,beta-carotene synonym bmse000366 1 'Solatene (caps)' synonym bmse000366 1 beta-Karotin synonym bmse000366 1 'Betacaroteno [INN-Spanish]' synonym bmse000366 1 ; Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethyl-, (all-E)- ; synonym bmse000366 1 'beta Carotene (USP)' synonym bmse000366 1 ; (all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene) ; synonym bmse000366 1 'Betacarotenum [INN-Latin]' synonym bmse000366 1 'Food orange 5' synonym bmse000366 1 'beta Carotene' synonym bmse000366 1 'Diet,beta-carotene supplementation' synonym bmse000366 1 beta,beta-Carotene synonym bmse000366 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/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ ; INCHI na na bmse000366 1 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ INCHI ALATIS 3.003 bmse000366 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 beta-carotene PUBCHEM_IUPAC_NAME bmse000366 1 beta-carotene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000366 1 beta-carotene PUBCHEM_IUPAC_OPENEYE_NAME bmse000366 1 beta-carotene PUBCHEM_IUPAC_CAS_NAME bmse000366 1 beta-carotene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000366 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(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C bmse000366 1 Isomeric CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)C)\C)\C bmse000366 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 C39 C 3.0000 -7.7500 1 bmse000366 1 C40 C 10.7942 7.7500 2 bmse000366 1 C29 C 3.0000 -8.7500 3 bmse000366 1 C30 C 10.7942 8.7500 4 bmse000366 1 C15 C 3.8660 -9.2500 5 bmse000366 1 C16 C 11.6603 9.2500 6 bmse000366 1 C37 C 3.8660 -7.2500 7 bmse000366 1 C38 C 11.6603 7.2500 8 bmse000366 1 C23 C 4.7321 -8.7500 9 bmse000366 1 C24 C 12.5263 8.7500 10 bmse000366 1 C35 C 4.7321 -7.7500 11 bmse000366 1 C36 C 12.5263 7.7500 12 bmse000366 1 C7 C 2.0000 -7.7500 13 bmse000366 1 C8 C 2.5000 -6.8840 14 bmse000366 1 C9 C 9.7942 7.7500 15 bmse000366 1 C10 C 10.2942 6.8840 16 bmse000366 1 C27 C 3.8660 -6.2500 17 bmse000366 1 C28 C 11.6603 6.2500 18 bmse000366 1 C5 C 5.5981 -7.2500 19 bmse000366 1 C6 C 13.3923 7.2500 20 bmse000366 1 C25 C 4.7321 -5.7500 21 bmse000366 1 C26 C 10.7942 5.7500 22 bmse000366 1 C33 C 4.7321 -4.7500 23 bmse000366 1 C34 C 10.7942 4.7500 24 bmse000366 1 C3 C 3.8660 -4.2500 25 bmse000366 1 C4 C 11.6603 4.2500 26 bmse000366 1 C21 C 5.5981 -4.2500 27 bmse000366 1 C22 C 9.9282 4.2500 28 bmse000366 1 C13 C 5.5981 -3.2500 29 bmse000366 1 C14 C 9.9282 3.2500 30 bmse000366 1 C19 C 6.4641 -2.7500 31 bmse000366 1 C20 C 9.0622 2.7500 32 bmse000366 1 C31 C 6.4641 -1.7500 33 bmse000366 1 C32 C 9.0622 1.7500 34 bmse000366 1 C1 C 5.5981 -1.2500 35 bmse000366 1 C2 C 9.9282 1.2500 36 bmse000366 1 C17 C 7.3301 -1.2500 37 bmse000366 1 C18 C 8.1962 1.2500 38 bmse000366 1 C11 C 7.3301 -0.2500 39 bmse000366 1 C12 C 8.1962 0.2500 40 bmse000366 1 H93 H 2.3894 -8.6423 41 bmse000366 1 H94 H 2.7880 -9.3326 42 bmse000366 1 H95 H 10.5822 9.3326 43 bmse000366 1 H96 H 10.1836 8.6423 44 bmse000366 1 H75 H 3.4675 -9.7250 45 bmse000366 1 H76 H 4.2646 -9.7250 46 bmse000366 1 H77 H 12.0588 9.7250 47 bmse000366 1 H78 H 11.2617 9.7250 48 bmse000366 1 H85 H 4.9441 -9.3326 49 bmse000366 1 H86 H 5.3426 -8.6423 50 bmse000366 1 H87 H 13.1369 8.6423 51 bmse000366 1 H88 H 12.7383 9.3326 52 bmse000366 1 H59 H 2.0000 -7.1300 53 bmse000366 1 H61 H 1.3800 -7.7500 54 bmse000366 1 H60 H 2.0000 -8.3700 55 bmse000366 1 H62 H 3.0369 -6.5740 56 bmse000366 1 H64 H 2.1900 -6.3470 57 bmse000366 1 H63 H 1.9631 -7.1940 58 bmse000366 1 H65 H 9.7942 8.3700 59 bmse000366 1 H67 H 9.1742 7.7500 60 bmse000366 1 H66 H 9.7942 7.1300 61 bmse000366 1 H70 H 9.7573 7.1940 62 bmse000366 1 H68 H 9.9842 6.3470 63 bmse000366 1 H69 H 10.8312 6.5740 64 bmse000366 1 H91 H 3.3291 -5.9400 65 bmse000366 1 H92 H 12.1972 5.9400 66 bmse000366 1 H53 H 5.9081 -7.7869 67 bmse000366 1 H54 H 6.1350 -6.9400 68 bmse000366 1 H55 H 5.2881 -6.7131 69 bmse000366 1 H57 H 13.0823 6.7131 70 bmse000366 1 H58 H 13.9292 6.9400 71 bmse000366 1 H56 H 13.7023 7.7869 72 bmse000366 1 H89 H 5.2690 -6.0600 73 bmse000366 1 H90 H 10.2573 6.0600 74 bmse000366 1 H47 H 4.1760 -3.7131 75 bmse000366 1 H48 H 3.3291 -3.9400 76 bmse000366 1 H49 H 3.5560 -4.7869 77 bmse000366 1 H51 H 11.3503 3.7131 78 bmse000366 1 H52 H 12.1972 3.9400 79 bmse000366 1 H50 H 11.9703 4.7869 80 bmse000366 1 H83 H 6.1350 -4.5600 81 bmse000366 1 H84 H 9.3913 4.5600 82 bmse000366 1 H73 H 5.0611 -2.9400 83 bmse000366 1 H74 H 10.4651 2.9400 84 bmse000366 1 H81 H 7.0010 -3.0600 85 bmse000366 1 H82 H 8.5252 3.0600 86 bmse000366 1 H42 H 5.9081 -0.7131 87 bmse000366 1 H43 H 5.0611 -0.9400 88 bmse000366 1 H41 H 5.2881 -1.7869 89 bmse000366 1 H45 H 9.6182 0.7131 90 bmse000366 1 H46 H 10.4651 0.9400 91 bmse000366 1 H44 H 10.2382 1.7869 92 bmse000366 1 H79 H 7.8671 -1.5600 93 bmse000366 1 H80 H 7.6592 1.5600 94 bmse000366 1 H71 H 6.7932 0.0600 95 bmse000366 1 H72 H 8.7331 -0.0600 96 bmse000366 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C39 C1 BMRB bmse000366 1 C40 C2 BMRB bmse000366 1 C29 C3 BMRB bmse000366 1 C30 C4 BMRB bmse000366 1 C15 C5 BMRB bmse000366 1 C16 C6 BMRB bmse000366 1 C37 C7 BMRB bmse000366 1 C38 C8 BMRB bmse000366 1 C23 C9 BMRB bmse000366 1 C24 C10 BMRB bmse000366 1 C35 C11 BMRB bmse000366 1 C36 C12 BMRB bmse000366 1 C7 C13 BMRB bmse000366 1 C8 C14 BMRB bmse000366 1 C9 C15 BMRB bmse000366 1 C10 C16 BMRB bmse000366 1 C27 C17 BMRB bmse000366 1 C28 C18 BMRB bmse000366 1 C5 C19 BMRB bmse000366 1 C6 C20 BMRB bmse000366 1 C25 C21 BMRB bmse000366 1 C26 C22 BMRB bmse000366 1 C33 C23 BMRB bmse000366 1 C34 C24 BMRB bmse000366 1 C3 C25 BMRB bmse000366 1 C4 C26 BMRB bmse000366 1 C21 C27 BMRB bmse000366 1 C22 C28 BMRB bmse000366 1 C13 C29 BMRB bmse000366 1 C14 C30 BMRB bmse000366 1 C19 C31 BMRB bmse000366 1 C20 C32 BMRB bmse000366 1 C31 C33 BMRB bmse000366 1 C32 C34 BMRB bmse000366 1 C1 C35 BMRB bmse000366 1 C2 C36 BMRB bmse000366 1 C17 C37 BMRB bmse000366 1 C18 C38 BMRB bmse000366 1 C11 C39 BMRB bmse000366 1 C12 C40 BMRB bmse000366 1 H93 H41 BMRB bmse000366 1 H94 H42 BMRB bmse000366 1 H95 H43 BMRB bmse000366 1 H96 H44 BMRB bmse000366 1 H75 H45 BMRB bmse000366 1 H76 H46 BMRB bmse000366 1 H77 H47 BMRB bmse000366 1 H78 H48 BMRB bmse000366 1 H85 H49 BMRB bmse000366 1 H86 H50 BMRB bmse000366 1 H87 H51 BMRB bmse000366 1 H88 H52 BMRB bmse000366 1 H59 H53 BMRB bmse000366 1 H61 H54 BMRB bmse000366 1 H60 H55 BMRB bmse000366 1 H62 H56 BMRB bmse000366 1 H64 H57 BMRB bmse000366 1 H63 H58 BMRB bmse000366 1 H65 H59 BMRB bmse000366 1 H67 H60 BMRB bmse000366 1 H66 H61 BMRB bmse000366 1 H70 H62 BMRB bmse000366 1 H68 H63 BMRB bmse000366 1 H69 H64 BMRB bmse000366 1 H91 H65 BMRB bmse000366 1 H92 H66 BMRB bmse000366 1 H53 H67 BMRB bmse000366 1 H54 H68 BMRB bmse000366 1 H55 H69 BMRB bmse000366 1 H57 H70 BMRB bmse000366 1 H58 H71 BMRB bmse000366 1 H56 H72 BMRB bmse000366 1 H89 H73 BMRB bmse000366 1 H90 H74 BMRB bmse000366 1 H47 H75 BMRB bmse000366 1 H48 H76 BMRB bmse000366 1 H49 H77 BMRB bmse000366 1 H51 H78 BMRB bmse000366 1 H52 H79 BMRB bmse000366 1 H50 H80 BMRB bmse000366 1 H83 H81 BMRB bmse000366 1 H84 H82 BMRB bmse000366 1 H73 H83 BMRB bmse000366 1 H74 H84 BMRB bmse000366 1 H81 H85 BMRB bmse000366 1 H82 H86 BMRB bmse000366 1 H42 H87 BMRB bmse000366 1 H43 H88 BMRB bmse000366 1 H41 H89 BMRB bmse000366 1 H45 H90 BMRB bmse000366 1 H46 H91 BMRB bmse000366 1 H44 H92 BMRB bmse000366 1 H79 H93 BMRB bmse000366 1 H80 H94 BMRB bmse000366 1 H71 H95 BMRB bmse000366 1 H72 H96 BMRB bmse000366 1 C39 C39 ALATIS bmse000366 1 C40 C40 ALATIS bmse000366 1 C29 C29 ALATIS bmse000366 1 C30 C30 ALATIS bmse000366 1 C15 C15 ALATIS bmse000366 1 C16 C16 ALATIS bmse000366 1 C37 C37 ALATIS bmse000366 1 C38 C38 ALATIS bmse000366 1 C23 C23 ALATIS bmse000366 1 C24 C24 ALATIS bmse000366 1 C35 C35 ALATIS bmse000366 1 C36 C36 ALATIS bmse000366 1 C7 C7 ALATIS bmse000366 1 C8 C8 ALATIS bmse000366 1 C9 C9 ALATIS bmse000366 1 C10 C10 ALATIS bmse000366 1 C27 C27 ALATIS bmse000366 1 C28 C28 ALATIS bmse000366 1 C5 C5 ALATIS bmse000366 1 C6 C6 ALATIS bmse000366 1 C25 C25 ALATIS bmse000366 1 C26 C26 ALATIS bmse000366 1 C33 C33 ALATIS bmse000366 1 C34 C34 ALATIS bmse000366 1 C3 C3 ALATIS bmse000366 1 C4 C4 ALATIS bmse000366 1 C21 C21 ALATIS bmse000366 1 C22 C22 ALATIS bmse000366 1 C13 C13 ALATIS bmse000366 1 C14 C14 ALATIS bmse000366 1 C19 C19 ALATIS bmse000366 1 C20 C20 ALATIS bmse000366 1 C31 C31 ALATIS bmse000366 1 C32 C32 ALATIS bmse000366 1 C1 C1 ALATIS bmse000366 1 C2 C2 ALATIS bmse000366 1 C17 C17 ALATIS bmse000366 1 C18 C18 ALATIS bmse000366 1 C11 C11 ALATIS bmse000366 1 C12 C12 ALATIS bmse000366 1 H93 H93 ALATIS bmse000366 1 H94 H94 ALATIS bmse000366 1 H95 H95 ALATIS bmse000366 1 H96 H96 ALATIS bmse000366 1 H75 H75 ALATIS bmse000366 1 H76 H76 ALATIS bmse000366 1 H77 H77 ALATIS bmse000366 1 H78 H78 ALATIS bmse000366 1 H85 H85 ALATIS bmse000366 1 H86 H86 ALATIS bmse000366 1 H87 H87 ALATIS bmse000366 1 H88 H88 ALATIS bmse000366 1 H59 H59 ALATIS bmse000366 1 H61 H61 ALATIS bmse000366 1 H60 H60 ALATIS bmse000366 1 H62 H62 ALATIS bmse000366 1 H64 H64 ALATIS bmse000366 1 H63 H63 ALATIS bmse000366 1 H65 H65 ALATIS bmse000366 1 H67 H67 ALATIS bmse000366 1 H66 H66 ALATIS bmse000366 1 H70 H70 ALATIS bmse000366 1 H68 H68 ALATIS bmse000366 1 H69 H69 ALATIS bmse000366 1 H91 H91 ALATIS bmse000366 1 H92 H92 ALATIS bmse000366 1 H53 H53 ALATIS bmse000366 1 H54 H54 ALATIS bmse000366 1 H55 H55 ALATIS bmse000366 1 H57 H57 ALATIS bmse000366 1 H58 H58 ALATIS bmse000366 1 H56 H56 ALATIS bmse000366 1 H89 H89 ALATIS bmse000366 1 H90 H90 ALATIS bmse000366 1 H47 H47 ALATIS bmse000366 1 H48 H48 ALATIS bmse000366 1 H49 H49 ALATIS bmse000366 1 H51 H51 ALATIS bmse000366 1 H52 H52 ALATIS bmse000366 1 H50 H50 ALATIS bmse000366 1 H83 H83 ALATIS bmse000366 1 H84 H84 ALATIS bmse000366 1 H73 H73 ALATIS bmse000366 1 H74 H74 ALATIS bmse000366 1 H81 H81 ALATIS bmse000366 1 H82 H82 ALATIS bmse000366 1 H42 H42 ALATIS bmse000366 1 H43 H43 ALATIS bmse000366 1 H41 H41 ALATIS bmse000366 1 H45 H45 ALATIS bmse000366 1 H46 H46 ALATIS bmse000366 1 H44 H44 ALATIS bmse000366 1 H79 H79 ALATIS bmse000366 1 H80 H80 ALATIS bmse000366 1 H71 H71 ALATIS bmse000366 1 H72 H72 ALATIS bmse000366 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 C39 C29 bmse000366 1 2 covalent SING C39 C37 bmse000366 1 3 covalent SING C39 C7 bmse000366 1 4 covalent SING C39 C8 bmse000366 1 5 covalent SING C40 C30 bmse000366 1 6 covalent SING C40 C38 bmse000366 1 7 covalent SING C40 C9 bmse000366 1 8 covalent SING C40 C10 bmse000366 1 9 covalent SING C29 C15 bmse000366 1 10 covalent SING C29 H93 bmse000366 1 11 covalent SING C29 H94 bmse000366 1 12 covalent SING C30 C16 bmse000366 1 13 covalent SING C30 H95 bmse000366 1 14 covalent SING C30 H96 bmse000366 1 15 covalent SING C15 C23 bmse000366 1 16 covalent SING C15 H75 bmse000366 1 17 covalent SING C15 H76 bmse000366 1 18 covalent SING C16 C24 bmse000366 1 19 covalent SING C16 H77 bmse000366 1 20 covalent SING C16 H78 bmse000366 1 21 covalent DOUB C37 C35 bmse000366 1 22 covalent SING C37 C27 bmse000366 1 23 covalent DOUB C38 C36 bmse000366 1 24 covalent SING C38 C28 bmse000366 1 25 covalent SING C23 C35 bmse000366 1 26 covalent SING C23 H85 bmse000366 1 27 covalent SING C23 H86 bmse000366 1 28 covalent SING C24 C36 bmse000366 1 29 covalent SING C24 H87 bmse000366 1 30 covalent SING C24 H88 bmse000366 1 31 covalent SING C35 C5 bmse000366 1 32 covalent SING C36 C6 bmse000366 1 33 covalent SING C7 H59 bmse000366 1 34 covalent SING C7 H61 bmse000366 1 35 covalent SING C7 H60 bmse000366 1 36 covalent SING C8 H62 bmse000366 1 37 covalent SING C8 H64 bmse000366 1 38 covalent SING C8 H63 bmse000366 1 39 covalent SING C9 H65 bmse000366 1 40 covalent SING C9 H67 bmse000366 1 41 covalent SING C9 H66 bmse000366 1 42 covalent SING C10 H70 bmse000366 1 43 covalent SING C10 H68 bmse000366 1 44 covalent SING C10 H69 bmse000366 1 45 covalent DOUB C27 C25 bmse000366 1 46 covalent SING C27 H91 bmse000366 1 47 covalent DOUB C28 C26 bmse000366 1 48 covalent SING C28 H92 bmse000366 1 49 covalent SING C5 H53 bmse000366 1 50 covalent SING C5 H54 bmse000366 1 51 covalent SING C5 H55 bmse000366 1 52 covalent SING C6 H57 bmse000366 1 53 covalent SING C6 H58 bmse000366 1 54 covalent SING C6 H56 bmse000366 1 55 covalent SING C25 C33 bmse000366 1 56 covalent SING C25 H89 bmse000366 1 57 covalent SING C26 C34 bmse000366 1 58 covalent SING C26 H90 bmse000366 1 59 covalent SING C33 C3 bmse000366 1 60 covalent DOUB C33 C21 bmse000366 1 61 covalent SING C34 C4 bmse000366 1 62 covalent DOUB C34 C22 bmse000366 1 63 covalent SING C3 H47 bmse000366 1 64 covalent SING C3 H48 bmse000366 1 65 covalent SING C3 H49 bmse000366 1 66 covalent SING C4 H51 bmse000366 1 67 covalent SING C4 H52 bmse000366 1 68 covalent SING C4 H50 bmse000366 1 69 covalent SING C21 C13 bmse000366 1 70 covalent SING C21 H83 bmse000366 1 71 covalent SING C22 C14 bmse000366 1 72 covalent SING C22 H84 bmse000366 1 73 covalent DOUB C13 C19 bmse000366 1 74 covalent SING C13 H73 bmse000366 1 75 covalent DOUB C14 C20 bmse000366 1 76 covalent SING C14 H74 bmse000366 1 77 covalent SING C19 C31 bmse000366 1 78 covalent SING C19 H81 bmse000366 1 79 covalent SING C20 C32 bmse000366 1 80 covalent SING C20 H82 bmse000366 1 81 covalent SING C31 C1 bmse000366 1 82 covalent DOUB C31 C17 bmse000366 1 83 covalent SING C32 C2 bmse000366 1 84 covalent DOUB C32 C18 bmse000366 1 85 covalent SING C1 H42 bmse000366 1 86 covalent SING C1 H43 bmse000366 1 87 covalent SING C1 H41 bmse000366 1 88 covalent SING C2 H45 bmse000366 1 89 covalent SING C2 H46 bmse000366 1 90 covalent SING C2 H44 bmse000366 1 91 covalent SING C17 C11 bmse000366 1 92 covalent SING C17 H79 bmse000366 1 93 covalent SING C18 C12 bmse000366 1 94 covalent SING C18 H80 bmse000366 1 95 covalent DOUB C11 C12 bmse000366 1 96 covalent SING C11 H71 bmse000366 1 97 covalent SING C12 H72 bmse000366 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 5280489 cid beta-carotene 'matching entry' bmse000366 1 no PubChem 7851745 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 39289595 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 8144093 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 10533934 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 166223 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 24893189 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 8149219 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 4266322 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 7886097 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 5178 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 26683916 sid beta-carotene 'matching entry' bmse000366 1 no PubChem 17397256 sid beta-carotene 'matching entry' bmse000366 1 no 'CAS Registry' 31797-85-0 'registry number' beta-carotene 'matching entry' bmse000366 1 no 'CAS Registry' 116-32-5 'registry number' beta-carotene 'matching entry' bmse000366 1 no 'CAS Registry' 7235-40-7 'registry number' beta-carotene 'matching entry' bmse000366 1 no Sigma-Aldrich C9750_SIGMA ? beta-carotene 'matching entry' bmse000366 1 no ChEBI CHEBI:17579 ? beta-carotene 'matching entry' bmse000366 1 no 'EPA DSSTox' 253 ? beta-carotene 'matching entry' bmse000366 1 no LipidMAPS LMPR01070001 ? beta-carotene 'matching entry' bmse000366 1 no HSDB 3264 ? beta-carotene 'matching entry' bmse000366 1 no ChemIDplus 007235407 ? beta-carotene 'matching entry' bmse000366 1 no 'NINDS Approved Drug Screening Program' 01500143 ? beta-carotene 'matching entry' bmse000366 1 no SMID BCR ? beta-carotene 'matching entry' bmse000366 1 no ChemSpider 4444129 ? beta-carotene 'matching entry' bmse000366 1 no EINECS 230-636-6 ? beta-carotene 'matching entry' bmse000366 1 no CCRIS 3245 ? beta-carotene 'matching entry' bmse000366 1 no KEGG C02094 'compound ID' beta-carotene 'matching entry' bmse000366 1 no NIAID 003942 ? beta-carotene 'matching entry' bmse000366 1 no 'NIST Chemistry WebBook' 1220051118 ? beta-carotene 'matching entry' bmse000366 1 yes MMCD cq_01326 ? beta-carotene 'matching entry' bmse000366 1 yes MDL MFCD00001556 ? beta-carotene 'matching entry' bmse000366 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 bmse000366 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000366 _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 beta-carotene 'natural abundance' 1 $entity Solute Saturated 1 Sigma beta-carotene n/a bmse000366 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000366 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 bmse000366 _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 bmse000366 1 temperature 298 K bmse000366 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000366 _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' bmse000366 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000366 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000366 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000366 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000366 2 Processing bmse000366 2 'Data analysis' bmse000366 2 'Peak picking' bmse000366 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000366 _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' bmse000366 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000366 3 'Peak picking' bmse000366 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 bmse000366 _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 bmse000366 _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 bmse000366 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000366 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000366 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000366 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000366 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000366 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000366 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' bmse000366 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000366 1 2 HH_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse000366 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000366 1 3 13C text/directory nmr/set01 'NMR experiment directory' bmse000366 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000366 1 4 DEPT_90 text/directory nmr/set01 'NMR experiment directory' bmse000366 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000366 1 5 DEPT_135 text/directory nmr/set01 'NMR experiment directory' bmse000366 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000366 1 6 1H_13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse000366 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000366 1 7 1H_13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse000366 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000366 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 bmse000366 _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 bmse000366 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000366 1 stop_ save_