data_A6L # _chem_comp.id A6L _chem_comp.name "2,3-dihydroxypropyl (9Z)-octadec-9-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H40 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms monoolein _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-02 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 356.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6L _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6A94 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal A6L CA C1 C 0 1 N N N 44.320 -0.560 40.449 -4.377 -0.253 -0.320 CA A6L 1 A6L C C2 C 0 1 N N N 45.433 0.334 40.911 -5.775 0.097 0.121 C A6L 2 A6L O O1 O 0 1 N N N 45.364 1.172 41.804 -6.778 -0.773 -0.073 O A6L 3 A6L C3 C3 C 0 1 N N N 43.253 -0.784 41.524 -3.432 0.902 0.016 C3 A6L 4 A6L C4 C4 C 0 1 N N N 42.012 -1.541 41.021 -2.013 0.546 -0.432 C4 A6L 5 A6L C5 C5 C 0 1 N N N 40.810 -1.384 41.964 -1.067 1.701 -0.097 C5 A6L 6 A6L C6 C6 C 0 1 N N N 39.651 -2.332 41.634 0.352 1.345 -0.545 C6 A6L 7 A6L C7 C7 C 0 1 N N N 38.484 -2.232 42.635 1.298 2.500 -0.209 C7 A6L 8 A6L C8 C8 C 0 1 N N N 37.484 -3.408 42.581 2.717 2.144 -0.657 C8 A6L 9 A6L C9 C9 C 0 1 N N N 37.804 -4.568 43.468 3.648 3.282 -0.326 C9 A6L 10 A6L C10 C10 C 0 1 N N N 36.954 -5.295 44.208 4.745 3.054 0.353 C10 A6L 11 A6L C11 C11 C 0 1 N N N 35.478 -5.132 44.347 5.162 1.638 0.657 C11 A6L 12 A6L C12 C12 C 0 1 N N N 34.634 -6.116 43.502 6.600 1.418 0.181 C12 A6L 13 A6L C13 C13 C 0 1 N N N 33.160 -6.130 43.952 7.024 -0.020 0.490 C13 A6L 14 A6L C14 C14 C 0 1 N N N 32.166 -5.721 42.851 8.462 -0.240 0.014 C14 A6L 15 A6L C15 C15 C 0 1 N N N 30.864 -6.507 42.964 8.886 -1.678 0.323 C15 A6L 16 A6L C16 C16 C 0 1 N N N 29.697 -5.827 42.244 10.323 -1.898 -0.153 C16 A6L 17 A6L C17 C17 C 0 1 N N N 28.709 -6.855 41.673 10.747 -3.336 0.155 C17 A6L 18 A6L C18 C18 C 0 1 N N N 27.267 -6.558 42.063 12.185 -3.556 -0.320 C18 A6L 19 A6L OXT O2 O 0 1 N N N 46.611 0.153 40.242 -5.992 1.162 0.650 OXT A6L 20 A6L H1 H1 H 0 1 N N N 43.843 -0.101 39.570 -4.048 -1.154 0.197 H1 A6L 21 A6L H2 H2 H 0 1 N N N 44.746 -1.535 40.168 -4.369 -0.428 -1.396 H2 A6L 22 A6L H4 H4 H 0 1 N N N 43.703 -1.363 42.344 -3.761 1.803 -0.502 H4 A6L 23 A6L H5 H5 H 0 1 N N N 42.931 0.197 41.902 -3.440 1.077 1.092 H5 A6L 24 A6L H6 H6 H 0 1 N N N 41.737 -1.150 40.030 -1.684 -0.355 0.085 H6 A6L 25 A6L H7 H7 H 0 1 N N N 42.259 -2.610 40.938 -2.004 0.371 -1.508 H7 A6L 26 A6L H8 H8 H 0 1 N N N 41.144 -1.586 42.992 -1.396 2.602 -0.614 H8 A6L 27 A6L H9 H9 H 0 1 N N N 40.445 -0.349 41.894 -1.075 1.876 0.979 H9 A6L 28 A6L H10 H10 H 0 1 N N N 39.273 -2.087 40.630 0.681 0.444 -0.027 H10 A6L 29 A6L H11 H11 H 0 1 N N N 40.031 -3.364 41.641 0.360 1.170 -1.620 H11 A6L 30 A6L H12 H12 H 0 1 N N N 38.906 -2.188 43.650 0.968 3.401 -0.726 H12 A6L 31 A6L H13 H13 H 0 1 N N N 37.932 -1.303 42.426 1.289 2.675 0.867 H13 A6L 32 A6L H14 H14 H 0 1 N N N 36.494 -3.024 42.869 3.046 1.243 -0.140 H14 A6L 33 A6L H15 H15 H 0 1 N N N 37.448 -3.774 41.544 2.725 1.969 -1.733 H15 A6L 34 A6L H16 H16 H 0 1 N N N 38.844 -4.855 43.519 3.411 4.285 -0.649 H16 A6L 35 A6L H17 H17 H 0 1 N N N 37.394 -6.101 44.776 5.349 3.881 0.695 H17 A6L 36 A6L H18 H18 H 0 1 N N N 35.217 -4.108 44.042 5.105 1.465 1.732 H18 A6L 37 A6L H19 H19 H 0 1 N N N 35.216 -5.278 45.405 4.498 0.945 0.141 H19 A6L 38 A6L H20 H20 H 0 1 N N N 35.050 -7.128 43.611 6.658 1.591 -0.893 H20 A6L 39 A6L H21 H21 H 0 1 N N N 34.682 -5.812 42.446 7.264 2.111 0.697 H21 A6L 40 A6L H22 H22 H 0 1 N N N 33.049 -5.432 44.795 6.966 -0.193 1.564 H22 A6L 41 A6L H23 H23 H 0 1 N N N 32.909 -7.148 44.284 6.360 -0.713 -0.026 H23 A6L 42 A6L H24 H24 H 0 1 N N N 32.619 -5.917 41.868 8.519 -0.067 -1.061 H24 A6L 43 A6L H25 H25 H 0 1 N N N 31.946 -4.647 42.947 9.125 0.453 0.530 H25 A6L 44 A6L H26 H26 H 0 1 N N N 30.608 -6.611 44.029 8.828 -1.851 1.397 H26 A6L 45 A6L H27 H27 H 0 1 N N N 31.016 -7.504 42.524 8.222 -2.371 -0.193 H27 A6L 46 A6L H28 H28 H 0 1 N N N 30.093 -5.216 41.419 10.381 -1.725 -1.228 H28 A6L 47 A6L H29 H29 H 0 1 N N N 29.166 -5.179 42.957 10.987 -1.205 0.363 H29 A6L 48 A6L H30 H30 H 0 1 N N N 28.979 -7.852 42.052 10.689 -3.509 1.230 H30 A6L 49 A6L H31 H31 H 0 1 N N N 28.786 -6.847 40.576 10.083 -4.029 -0.361 H31 A6L 50 A6L H32 H32 H 0 1 N N N 26.605 -7.322 41.629 12.487 -4.580 -0.101 H32 A6L 51 A6L H33 H33 H 0 1 N N N 27.174 -6.571 43.159 12.242 -3.383 -1.395 H33 A6L 52 A6L H34 H34 H 0 1 N N N 26.981 -5.566 41.683 12.849 -2.863 0.196 H34 A6L 53 A6L C1 C19 C 0 1 N N N ? ? ? -8.098 -0.368 0.377 C1 A6L 54 A6L C2 C20 C 0 1 N N N ? ? ? -9.104 -1.481 0.073 C2 A6L 55 A6L C19 C21 C 0 1 N N N ? ? ? -10.468 -1.109 0.658 C19 A6L 56 A6L O2 O3 O 0 1 N N N ? ? ? -11.376 -2.197 0.476 O2 A6L 57 A6L O1 O4 O 0 1 N N N ? ? ? -9.220 -1.643 -1.342 O1 A6L 58 A6L H3 H3 H 0 1 N N N ? ? ? -8.075 -0.183 1.451 H3 A6L 59 A6L H35 H35 H 0 1 N N N ? ? ? -8.396 0.543 -0.142 H35 A6L 60 A6L H36 H36 H 0 1 N N N ? ? ? -8.759 -2.414 0.519 H36 A6L 61 A6L H37 H37 H 0 1 N N N ? ? ? -10.362 -0.898 1.722 H37 A6L 62 A6L H38 H38 H 0 1 N N N ? ? ? -10.852 -0.225 0.149 H38 A6L 63 A6L H39 H39 H 0 1 N N N ? ? ? -12.263 -2.031 0.824 H39 A6L 64 A6L H40 H40 H 0 1 N N N ? ? ? -9.523 -0.850 -1.806 H40 A6L 65 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal A6L OXT C DOUB N N 1 A6L CA C SING N N 2 A6L CA C3 SING N N 3 A6L C O SING N N 4 A6L C4 C3 SING N N 5 A6L C4 C5 SING N N 6 A6L C6 C5 SING N N 7 A6L C6 C7 SING N N 8 A6L C17 C18 SING N N 9 A6L C17 C16 SING N N 10 A6L C16 C15 SING N N 11 A6L C8 C7 SING N N 12 A6L C8 C9 SING N N 13 A6L C14 C15 SING N N 14 A6L C14 C13 SING N N 15 A6L C9 C10 DOUB N Z 16 A6L C12 C13 SING N N 17 A6L C12 C11 SING N N 18 A6L C10 C11 SING N N 19 A6L CA H1 SING N N 20 A6L CA H2 SING N N 21 A6L C3 H4 SING N N 22 A6L C3 H5 SING N N 23 A6L C4 H6 SING N N 24 A6L C4 H7 SING N N 25 A6L C5 H8 SING N N 26 A6L C5 H9 SING N N 27 A6L C6 H10 SING N N 28 A6L C6 H11 SING N N 29 A6L C7 H12 SING N N 30 A6L C7 H13 SING N N 31 A6L C8 H14 SING N N 32 A6L C8 H15 SING N N 33 A6L C9 H16 SING N N 34 A6L C10 H17 SING N N 35 A6L C11 H18 SING N N 36 A6L C11 H19 SING N N 37 A6L C12 H20 SING N N 38 A6L C12 H21 SING N N 39 A6L C13 H22 SING N N 40 A6L C13 H23 SING N N 41 A6L C14 H24 SING N N 42 A6L C14 H25 SING N N 43 A6L C15 H26 SING N N 44 A6L C15 H27 SING N N 45 A6L C16 H28 SING N N 46 A6L C16 H29 SING N N 47 A6L C17 H30 SING N N 48 A6L C17 H31 SING N N 49 A6L C18 H32 SING N N 50 A6L C18 H33 SING N N 51 A6L C18 H34 SING N N 52 A6L O C1 SING N N 53 A6L C1 C2 SING N N 54 A6L C2 C19 SING N N 55 A6L C19 O2 SING N N 56 A6L C2 O1 SING N N 57 A6L C1 H3 SING N N 58 A6L C1 H35 SING N N 59 A6L C2 H36 SING N N 60 A6L C19 H37 SING N N 61 A6L C19 H38 SING N N 62 A6L O2 H39 SING N N 63 A6L O1 H40 SING N N 64 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor A6L SMILES ACDLabs 12.01 "C(C(OCC(CO)O)=O)CCCCCC\C=C/CCCCCCCC" A6L InChI InChI 1.03 "InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-" A6L InChIKey InChI 1.03 RZRNAYUHWVFMIP-KTKRTIGZSA-N A6L SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO" A6L SMILES CACTVS 3.385 "CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO" A6L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O" A6L SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier A6L "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dihydroxypropyl (9Z)-octadec-9-enoate" A6L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,3-bis(oxidanyl)propyl (~{Z})-octadec-9-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A6L "Create component" 2018-10-02 PDBJ A6L "Initial release" 2019-02-13 RCSB A6L "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A6L _pdbx_chem_comp_synonyms.name monoolein _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##