data_7E8 # _chem_comp.id 7E8 _chem_comp.name "(2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7.7 MAG" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-31 _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 300.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7E8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2YEV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 7E8 O22 O22 O 0 1 N N N 11.685 -7.388 70.915 9.290 -1.725 -0.492 O22 7E8 1 7E8 C19 C19 C 0 1 N N N 11.379 -8.788 70.827 8.346 -0.666 -0.664 C19 7E8 2 7E8 O20 O20 O 0 1 N N N 10.987 -10.783 72.158 7.139 -1.235 1.351 O20 7E8 3 7E8 C17 C17 C 0 1 N N N 12.974 -9.549 72.595 5.958 0.001 -0.357 C17 7E8 4 7E8 O16 O16 O 0 1 N N N 13.057 -10.040 73.930 4.656 -0.443 0.109 O16 7E8 5 7E8 C8 C8 C 0 1 N N N 14.349 -9.946 74.589 3.624 0.395 -0.075 C8 7E8 6 7E8 O15 O15 O 0 1 N N N 15.046 -8.979 74.329 3.802 1.465 -0.608 O15 7E8 7 7E8 C7 C7 C 0 1 N N N 14.831 -10.996 75.565 2.243 0.002 0.384 C7 7E8 8 7E8 C6 C6 C 0 1 N N N 16.061 -10.457 76.293 1.258 1.127 0.058 C6 7E8 9 7E8 C5 C5 C 0 1 N N N 16.658 -11.479 77.251 -0.143 0.728 0.523 C5 7E8 10 7E8 C4 C4 C 0 1 N N N 18.106 -11.784 76.872 -1.128 1.853 0.196 C4 7E8 11 7E8 C3 C3 C 0 1 N N N 18.297 -13.284 76.684 -2.530 1.454 0.662 C3 7E8 12 7E8 C2 C2 C 0 1 N N N 19.688 -13.589 76.182 -3.500 2.561 0.340 C2 7E8 13 7E8 C1 C1 C 0 1 N N N 20.332 -14.654 76.654 -4.597 2.298 -0.326 C1 7E8 14 7E8 C9 C9 C 0 1 N N N 19.671 -15.535 77.689 -4.975 0.870 -0.622 C9 7E8 15 7E8 C10 C10 C 0 1 N N N 20.712 -16.455 78.315 -6.399 0.606 -0.129 C10 7E8 16 7E8 C11 C11 C 0 1 N N N 20.468 -16.629 79.812 -6.782 -0.845 -0.430 C11 7E8 17 7E8 C12 C12 C 0 1 N N N 20.872 -15.396 80.620 -8.206 -1.109 0.063 C12 7E8 18 7E8 C13 C13 C 0 1 N N N 20.841 -15.678 82.122 -8.589 -2.559 -0.239 C13 7E8 19 7E8 C14 C14 C 0 1 N N N 21.148 -14.444 82.942 -10.013 -2.823 0.254 C14 7E8 20 7E8 C18 C18 C 0 1 N N R 11.512 -9.454 72.196 7.001 -1.079 -0.063 C18 7E8 21 7E8 H22 H22 H 0 1 N N N 11.598 -6.990 70.057 10.167 -1.532 -0.850 H22 7E8 22 7E8 H191 H191 H 0 0 N N N 10.347 -8.909 70.467 8.709 0.230 -0.162 H191 7E8 23 7E8 H192 H192 H 0 0 N N N 12.078 -9.266 70.125 8.220 -0.461 -1.727 H192 7E8 24 7E8 H18 H18 H 0 1 N N N 10.954 -8.843 72.920 6.680 -2.023 -0.503 H18 7E8 25 7E8 H20 H20 H 0 1 N N N 11.076 -11.184 73.015 7.422 -0.432 1.809 H20 7E8 26 7E8 H171 H171 H 0 0 N N N 13.439 -8.554 72.537 5.916 0.183 -1.431 H171 7E8 27 7E8 H172 H172 H 0 0 N N N 13.499 -10.235 71.915 6.233 0.922 0.157 H172 7E8 28 7E8 H7 H7 H 0 1 N N N 14.037 -11.220 76.292 1.936 -0.910 -0.128 H7 7E8 29 7E8 H8 H8 H 0 1 N N N 15.094 -11.916 75.022 2.253 -0.171 1.460 H8 7E8 30 7E8 H61C H61C H 0 0 N N N 16.823 -10.192 75.545 1.566 2.039 0.569 H61C 7E8 31 7E8 H62C H62C H 0 0 N N N 15.765 -9.568 76.869 1.248 1.300 -1.019 H62C 7E8 32 7E8 H51C H51C H 0 0 N N N 16.630 -11.074 78.273 -0.450 -0.184 0.011 H51C 7E8 33 7E8 H52C H52C H 0 0 N N N 16.069 -12.407 77.202 -0.133 0.555 1.599 H52C 7E8 34 7E8 H41C H41C H 0 0 N N N 18.351 -11.267 75.932 -0.821 2.765 0.708 H41C 7E8 35 7E8 H42C H42C H 0 0 N N N 18.772 -11.432 77.674 -1.138 2.026 -0.880 H42C 7E8 36 7E8 H31C H31C H 0 0 N N N 18.146 -13.789 77.650 -2.837 0.542 0.150 H31C 7E8 37 7E8 H32C H32C H 0 0 N N N 17.563 -13.650 75.951 -2.520 1.281 1.738 H32C 7E8 38 7E8 H2 H2 H 0 1 N N N 20.155 -12.950 75.448 -3.291 3.572 0.659 H2 7E8 39 7E8 H1 H1 H 0 1 N N N 21.325 -14.888 76.298 -5.231 3.105 -0.662 H1 7E8 40 7E8 H91C H91C H 0 0 N N N 19.220 -14.906 78.471 -4.924 0.697 -1.697 H91C 7E8 41 7E8 H92C H92C H 0 0 N N N 18.889 -16.141 77.209 -4.283 0.198 -0.113 H92C 7E8 42 7E8 H101 H101 H 0 0 N N N 20.655 -17.440 77.828 -6.449 0.779 0.946 H101 7E8 43 7E8 H102 H102 H 0 0 N N N 21.710 -16.017 78.166 -7.090 1.277 -0.638 H102 7E8 44 7E8 H111 H111 H 0 0 N N N 19.395 -16.813 79.971 -6.731 -1.018 -1.505 H111 7E8 45 7E8 H112 H112 H 0 0 N N N 21.061 -17.486 80.164 -6.090 -1.516 0.079 H112 7E8 46 7E8 H121 H121 H 0 0 N N N 21.893 -15.104 80.335 -8.256 -0.936 1.138 H121 7E8 47 7E8 H122 H122 H 0 0 N N N 20.169 -14.580 80.397 -8.897 -0.437 -0.447 H122 7E8 48 7E8 H131 H131 H 0 0 N N N 19.836 -16.036 82.391 -8.538 -2.733 -1.314 H131 7E8 49 7E8 H132 H132 H 0 0 N N N 21.594 -16.446 82.350 -7.898 -3.231 0.271 H132 7E8 50 7E8 H141 H141 H 0 0 N N N 21.114 -14.696 84.012 -10.063 -2.650 1.329 H141 7E8 51 7E8 H142 H142 H 0 0 N N N 22.151 -14.073 82.685 -10.704 -2.152 -0.255 H142 7E8 52 7E8 H143 H143 H 0 0 N N N 20.402 -13.665 82.725 -10.286 -3.857 0.040 H143 7E8 53 # # 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 7E8 O22 C19 SING N N 1 7E8 C19 C18 SING N N 2 7E8 O20 C18 SING N N 3 7E8 C17 O16 SING N N 4 7E8 C17 C18 SING N N 5 7E8 O16 C8 SING N N 6 7E8 C8 O15 DOUB N N 7 7E8 C8 C7 SING N N 8 7E8 C7 C6 SING N N 9 7E8 C6 C5 SING N N 10 7E8 C5 C4 SING N N 11 7E8 C4 C3 SING N N 12 7E8 C3 C2 SING N N 13 7E8 C2 C1 DOUB N N 14 7E8 C1 C9 SING N N 15 7E8 C9 C10 SING N N 16 7E8 C10 C11 SING N N 17 7E8 C11 C12 SING N N 18 7E8 C12 C13 SING N N 19 7E8 C13 C14 SING N N 20 7E8 O22 H22 SING N N 21 7E8 C19 H191 SING N N 22 7E8 C19 H192 SING N N 23 7E8 C18 H18 SING N N 24 7E8 O20 H20 SING N N 25 7E8 C17 H171 SING N N 26 7E8 C17 H172 SING N N 27 7E8 C7 H7 SING N N 28 7E8 C7 H8 SING N N 29 7E8 C6 H61C SING N Z 30 7E8 C6 H62C SING N N 31 7E8 C5 H51C SING N N 32 7E8 C5 H52C SING N N 33 7E8 C4 H41C SING N N 34 7E8 C4 H42C SING N N 35 7E8 C3 H31C SING N N 36 7E8 C3 H32C SING N N 37 7E8 C2 H2 SING N N 38 7E8 C1 H1 SING N N 39 7E8 C9 H91C SING N N 40 7E8 C9 H92C SING N N 41 7E8 C10 H101 SING N N 42 7E8 C10 H102 SING N N 43 7E8 C11 H111 SING N N 44 7E8 C11 H112 SING N N 45 7E8 C12 H121 SING N N 46 7E8 C12 H122 SING N N 47 7E8 C13 H131 SING N N 48 7E8 C13 H132 SING N N 49 7E8 C14 H141 SING N N 50 7E8 C14 H142 SING N N 51 7E8 C14 H143 SING N N 52 # # 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 7E8 SMILES ACDLabs 12.01 "O=C(OCC(O)CO)CCCCC\C=C/CCCCCC" 7E8 SMILES_CANONICAL CACTVS 3.370 "CCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO" 7E8 SMILES CACTVS 3.370 "CCCCCCC=CCCCCCC(=O)OC[CH](O)CO" 7E8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O" 7E8 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCC=CCCCCCC(=O)OCC(CO)O" 7E8 InChI InChI 1.03 "InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/b8-7-/t16-/m1/s1" 7E8 InChIKey InChI 1.03 LVBAGTJIDOCNIJ-XITLMJRVSA-N # # 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 7E8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate" 7E8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-7-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 7E8 "Create component" 2011-03-31 EBI 7E8 "Modify synonyms" 2011-05-05 EBI 7E8 "Modify descriptor" 2011-06-04 RCSB 7E8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7E8 _pdbx_chem_comp_synonyms.name "7.7 MAG" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##