data_03F # _chem_comp.id 03F _chem_comp.name "(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H79 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-21 _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 726.079 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03F _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 3S0K _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 03F C1 C1 C 0 1 N N N 32.170 23.298 -3.484 -3.597 3.707 0.561 C1 03F 1 03F C2 C2 C 0 1 N N S 30.891 23.930 -3.976 -3.174 2.348 -0.002 C2 03F 2 03F N2 N2 N 0 1 N N N 30.048 24.249 -2.798 -1.783 2.418 -0.455 N2 03F 3 03F C3 C3 C 0 1 N N R 30.119 23.007 -4.889 -4.077 1.981 -1.181 C3 03F 4 03F O3 O3 O 0 1 N N N 30.996 22.794 -6.015 -5.442 1.997 -0.759 O3 03F 5 03F C4 C4 C 0 1 N N N 28.865 23.668 -5.428 -3.721 0.603 -1.677 C4 03F 6 03F C5 C5 C 0 1 N N N 27.670 23.218 -5.158 -4.645 -0.322 -1.761 C5 03F 7 03F C6 C6 C 0 1 N N N 26.440 23.938 -5.723 -4.288 -1.700 -2.257 C6 03F 8 03F C7 C7 C 0 1 N N N 26.562 25.445 -6.007 -4.718 -2.741 -1.221 C7 03F 9 03F C8 C8 C 0 1 N N N 25.172 26.102 -6.142 -4.356 -4.140 -1.724 C8 03F 10 03F C9 C9 C 0 1 N N N 25.308 27.567 -6.591 -4.786 -5.181 -0.689 C9 03F 11 03F C10 C10 C 0 1 N N N 24.137 28.505 -6.264 -4.424 -6.580 -1.192 C10 03F 12 03F C11 C11 C 0 1 N N N 22.777 27.844 -6.149 -4.853 -7.621 -0.157 C11 03F 13 03F C12 C12 C 0 1 N N N 21.519 28.561 -6.649 -4.492 -9.020 -0.660 C12 03F 14 03F C13 C13 C 0 1 N N N 20.813 29.312 -5.523 -4.921 -10.061 0.375 C13 03F 15 03F C14 C14 C 0 1 N N N 19.513 29.954 -6.004 -4.559 -11.460 -0.128 C14 03F 16 03F C15 C15 C 0 1 N N N 18.498 30.025 -4.887 -4.989 -12.502 0.908 C15 03F 17 03F C16 C16 C 0 1 N N N 17.129 30.493 -5.348 -4.627 -13.901 0.405 C16 03F 18 03F C17 C17 C 0 1 N N N 16.162 30.503 -4.156 -5.057 -14.942 1.440 C17 03F 19 03F C18 C18 C 0 1 N N N 15.382 29.205 -3.951 -4.695 -16.341 0.937 C18 03F 20 03F C1A C1A C 0 1 N N R 32.805 21.906 -1.671 -3.983 5.987 -0.069 C1A 03F 21 03F O1A O1A O 0 1 N N N 31.907 22.210 -2.677 -3.600 4.676 -0.489 O1A 03F 22 03F C2A C2A C 0 1 N N R 32.160 20.945 -0.735 -3.833 6.963 -1.239 C2A 03F 23 03F O2A O2A O 0 1 N N N 31.048 21.620 -0.084 -2.461 7.025 -1.636 O2A 03F 24 03F C3A C3A C 0 1 N N S 33.140 20.497 0.312 -4.301 8.353 -0.797 C3A 03F 25 03F O3A O3A O 0 1 N N N 32.585 19.448 1.108 -4.231 9.255 -1.904 O3A 03F 26 03F C4A C4A C 0 1 N N S 34.462 20.002 -0.326 -5.747 8.259 -0.301 C4A 03F 27 03F O4A O4A O 0 1 N N N 35.385 19.731 0.703 -6.171 9.536 0.181 O4A 03F 28 03F O5A O5A O 0 1 N N N 36.732 21.615 -2.836 -7.331 6.221 2.427 O5A 03F 29 03F C5M C5M C 0 1 N N R 34.932 21.057 -1.326 -5.824 7.233 0.833 C5M 03F 30 03F C6A C6A C 0 1 N N N 36.229 20.615 -1.991 -7.275 7.089 1.294 C6A 03F 31 03F O6A O6A O 0 1 N N N 33.938 21.337 -2.305 -5.345 5.971 0.364 O6A 03F 32 03F CAA CAA C 0 1 N N N 29.552 25.557 -2.614 -0.778 2.223 0.422 CAA 03F 33 03F OAA OAA O 0 1 N N N 29.806 26.531 -3.276 -1.026 1.989 1.586 OAA 03F 34 03F CAB CAB C 0 1 N N N 28.579 25.826 -1.482 0.653 2.295 -0.044 CAB 03F 35 03F CAC CAC C 0 1 N N N 27.166 25.964 -2.085 1.589 2.038 1.139 CAC 03F 36 03F CAD CAD C 0 1 N N N 26.047 26.482 -1.119 3.042 2.112 0.666 CAD 03F 37 03F CAE CAE C 0 1 N N N 24.713 26.722 -1.813 3.977 1.855 1.849 CAE 03F 38 03F CAF CAF C 0 1 N N N 23.615 27.295 -0.986 5.430 1.928 1.376 CAF 03F 39 03F CAG CAG C 0 1 N N N 22.375 27.728 -1.752 6.365 1.671 2.559 CAG 03F 40 03F CAH CAH C 0 1 N N N 21.151 27.941 -0.872 7.819 1.745 2.086 CAH 03F 41 03F CAI CAI C 0 1 N N N 19.951 28.194 -1.789 8.740 1.492 3.251 CAI 03F 42 03F CAJ CAJ C 0 1 N N N 18.726 28.616 -1.437 9.674 0.578 3.161 CAJ 03F 43 03F CAK CAK C 0 1 N N N 18.392 28.837 -0.032 9.929 -0.113 1.846 CAK 03F 44 03F CAL CAL C 0 1 N N N 17.035 29.054 0.644 11.411 0.004 1.487 CAL 03F 45 03F CAM CAM C 0 1 N N N 17.018 28.381 2.020 11.670 -0.697 0.152 CAM 03F 46 03F CAN CAN C 0 1 N N N 15.929 28.909 2.928 13.152 -0.581 -0.207 CAN 03F 47 03F CAO CAO C 0 1 N N N 15.955 28.361 4.350 13.410 -1.282 -1.542 CAO 03F 48 03F CAP CAP C 0 1 N N N 15.609 29.456 5.340 14.893 -1.165 -1.901 CAP 03F 49 03F CAQ CAQ C 0 1 N N N 15.376 28.979 6.765 15.151 -1.866 -3.236 CAQ 03F 50 03F CAR CAR C 0 1 N N N 14.675 30.036 7.586 16.634 -1.749 -3.595 CAR 03F 51 03F HO4A HO4A H 0 0 N N N 36.201 19.426 0.325 -6.143 10.236 -0.485 HO4A 03F 52 03F H2 H2 H 0 1 N N N 31.148 24.834 -4.548 -3.266 1.589 0.776 H2 03F 53 03F HO3A HO3A H 0 0 N N N 33.218 19.178 1.763 -3.343 9.357 -2.272 HO3A 03F 54 03F HO2A HO2A H 0 0 N N N 30.623 21.021 0.519 -2.096 6.177 -1.923 HO2A 03F 55 03F H3 H3 H 0 1 N N N 29.823 22.095 -4.350 -3.937 2.704 -1.985 H3 03F 56 03F H4 H4 H 0 1 N N N 28.964 24.541 -6.057 -2.704 0.378 -1.962 H4 03F 57 03F H10 H10 H 0 1 N N N 24.356 28.980 -5.296 -4.937 -6.771 -2.134 H10 03F 58 03F H10A H10A H 0 0 N N N 24.075 29.249 -7.072 -3.347 -6.643 -1.346 H10A 03F 59 03F H1 H1 H 0 1 N N N 32.737 24.043 -2.906 -4.597 3.629 0.987 H1 03F 60 03F H11 H11 H 0 1 N N N 22.617 27.667 -5.075 -4.340 -7.430 0.785 H11 03F 61 03F H1A H1A H 0 1 N N N 32.760 22.966 -4.351 -2.895 4.014 1.336 H1A 03F 62 03F H11A H11A H 0 0 N N N 22.844 26.912 -6.729 -5.931 -7.558 -0.003 H11A 03F 63 03F H1AA H1AA H 0 0 N N N 33.108 22.788 -1.088 -3.344 6.306 0.755 H1AA 03F 64 03F H12 H12 H 0 1 N N N 20.827 27.813 -7.063 -5.005 -9.211 -1.602 H12 03F 65 03F H12A H12A H 0 0 N N N 21.809 29.282 -7.427 -3.414 -9.084 -0.814 H12A 03F 66 03F H1AR H1AR H 0 0 N N N 15.293 30.946 7.617 16.818 -2.249 -4.546 H1AR 03F 67 03F H2A H2A H 0 1 N N N 31.811 20.064 -1.295 -4.440 6.622 -2.077 H2A 03F 68 03F H13 H13 H 0 1 N N N 20.580 28.602 -4.716 -4.407 -9.870 1.318 H13 03F 69 03F H13A H13A H 0 0 N N N 21.482 30.102 -5.151 -5.998 -9.998 0.529 H13A 03F 70 03F H3A H3A H 0 1 N N N 33.356 21.368 0.948 -3.662 8.715 0.008 H3A 03F 71 03F H14 H14 H 0 1 N N N 19.727 30.973 -6.358 -5.073 -11.652 -1.070 H14 03F 72 03F H14A H14A H 0 0 N N N 19.099 29.351 -6.825 -3.482 -11.524 -0.282 H14A 03F 73 03F H4A H4A H 0 1 N N N 34.336 19.063 -0.886 -6.394 7.946 -1.121 H4A 03F 74 03F H15 H15 H 0 1 N N N 18.867 30.734 -4.131 -4.475 -12.311 1.850 H15 03F 75 03F H5 H5 H 0 1 N N N 27.548 22.342 -4.539 -5.661 -0.097 -1.475 H5 03F 76 03F H15A H15A H 0 0 N N N 18.390 29.019 -4.456 -6.066 -12.438 1.062 H15A 03F 77 03F HO5A HO5A H 0 0 N N N 37.539 21.315 -3.237 -8.224 6.083 2.774 HO5A 03F 78 03F H5M H5M H 0 1 N N N 35.115 21.987 -0.768 -5.208 7.568 1.668 H5M 03F 79 03F H6 H6 H 0 1 N N N 25.633 23.817 -4.985 -4.802 -1.891 -3.199 H6 03F 80 03F H16 H16 H 0 1 N N N 17.210 31.509 -5.763 -5.141 -14.092 -0.538 H16 03F 81 03F H6A H6A H 0 1 N N N 26.198 23.452 -6.680 -3.211 -1.763 -2.411 H6A 03F 82 03F H16A H16A H 0 0 N N N 16.750 29.809 -6.122 -3.550 -13.964 0.251 H16A 03F 83 03F H7 H7 H 0 1 N N N 27.102 25.922 -5.176 -4.204 -2.550 -0.279 H7 03F 84 03F H17 H17 H 0 1 N N N 16.753 30.685 -3.247 -4.543 -14.751 2.382 H17 03F 85 03F H7A H7A H 0 1 N N N 27.116 25.587 -6.947 -5.795 -2.677 -1.067 H7A 03F 86 03F H17A H17A H 0 0 N N N 15.432 31.309 -4.324 -6.134 -14.878 1.594 H17A 03F 87 03F H8 H8 H 0 1 N N N 24.662 26.070 -5.168 -4.870 -4.331 -2.667 H8 03F 88 03F H18 H18 H 0 1 N N N 16.086 28.377 -3.780 -5.001 -17.083 1.674 H18 03F 89 03F H8A H8A H 0 1 N N N 24.584 25.549 -6.889 -3.279 -4.203 -1.878 H8A 03F 90 03F H18A H18A H 0 0 N N N 14.720 29.308 -3.079 -5.208 -16.532 -0.005 H18A 03F 91 03F H18B H18B H 0 0 N N N 14.779 28.995 -4.846 -3.618 -16.404 0.783 H18B 03F 92 03F H9 H9 H 0 1 N N N 26.199 27.976 -6.092 -4.272 -4.990 0.253 H9 03F 93 03F H9A H9A H 0 1 N N N 25.421 27.560 -7.685 -5.863 -5.118 -0.535 H9A 03F 94 03F H6AA H6AA H 0 0 N N N 36.034 19.711 -2.586 -7.874 6.670 0.485 H6AA 03F 95 03F H6AB H6AB H 0 0 N N N 36.974 20.400 -1.211 -7.669 8.068 1.566 H6AB 03F 96 03F HAB HAB H 0 1 N N N 28.600 24.993 -0.764 0.824 1.541 -0.812 HAB 03F 97 03F HABA HABA H 0 0 N N N 28.857 26.755 -0.962 0.852 3.284 -0.456 HABA 03F 98 03F HAC HAC H 0 1 N N N 26.861 24.966 -2.433 1.418 2.793 1.907 HAC 03F 99 03F HACA HACA H 0 0 N N N 27.235 26.679 -2.918 1.390 1.049 1.551 HACA 03F 100 03F HAD HAD H 0 1 N N N 25.895 25.727 -0.334 3.212 1.357 -0.102 HAD 03F 101 03F HADA HADA H 0 0 N N N 26.383 27.434 -0.683 3.240 3.101 0.254 HADA 03F 102 03F HAE HAE H 0 1 N N N 24.363 25.747 -2.184 3.807 2.609 2.617 HAE 03F 103 03F HAEA HAEA H 0 0 N N N 24.900 27.428 -2.635 3.779 0.865 2.261 HAEA 03F 104 03F HAF HAF H 0 1 N N N 23.306 26.523 -0.266 5.601 1.174 0.608 HAF 03F 105 03F HAFA HAFA H 0 0 N N N 24.015 28.183 -0.475 5.629 2.918 0.964 HAFA 03F 106 03F HAG HAG H 0 1 N N N 22.601 28.679 -2.257 6.195 2.426 3.327 HAG 03F 107 03F HAGA HAGA H 0 0 N N N 22.136 26.943 -2.484 6.167 0.682 2.971 HAGA 03F 108 03F HAH HAH H 0 1 N N N 21.309 28.806 -0.211 7.989 0.990 1.317 HAH 03F 109 03F HAHA HAHA H 0 0 N N N 20.971 27.048 -0.255 8.017 2.734 1.673 HAHA 03F 110 03F HAI HAI H 0 1 N N N 20.108 28.012 -2.842 8.630 2.064 4.160 HAI 03F 111 03F HAJ HAJ H 0 1 N N N 17.981 28.794 -2.199 10.262 0.319 4.030 HAJ 03F 112 03F HAK HAK H 0 1 N N N 18.770 27.928 0.458 9.657 -1.165 1.930 HAK 03F 113 03F HAKA HAKA H 0 0 N N N 18.940 29.760 0.210 9.328 0.356 1.067 HAKA 03F 114 03F HAL HAL H 0 1 N N N 16.859 30.133 0.766 11.683 1.056 1.403 HAL 03F 115 03F HALA HALA H 0 0 N N N 16.243 28.618 0.017 12.012 -0.465 2.266 HALA 03F 116 03F HAM HAM H 0 1 N N N 17.989 28.563 2.504 11.398 -1.750 0.236 HAM 03F 117 03F HAMA HAMA H 0 0 N N N 16.853 27.303 1.874 11.069 -0.228 -0.627 HAMA 03F 118 03F HAN HAN H 0 1 N N N 16.045 30.001 2.989 13.424 0.472 -0.291 HAN 03F 119 03F HN2 HN2 H 0 1 N N N 29.831 23.535 -2.132 -1.585 2.605 -1.386 HN2 03F 120 03F HANA HANA H 0 0 N N N 14.961 28.636 2.482 13.753 -1.050 0.572 HANA 03F 121 03F HAO HAO H 0 1 N N N 16.962 27.977 4.572 13.139 -2.334 -1.458 HAO 03F 122 03F HAOA HAOA H 0 0 N N N 15.220 27.548 4.438 12.810 -0.812 -2.321 HAOA 03F 123 03F HO3 HO3 H 0 1 N N N 30.575 22.216 -6.640 -5.623 1.437 0.008 HO3 03F 124 03F HAP HAP H 0 1 N N N 16.447 30.168 5.358 15.165 -0.113 -1.985 HAP 03F 125 03F HAPA HAPA H 0 0 N N N 14.684 29.940 4.994 15.494 -1.634 -1.122 HAPA 03F 126 03F HAQ HAQ H 0 1 N N N 16.348 28.753 7.229 14.880 -2.919 -3.152 HAQ 03F 127 03F HAQA HAQA H 0 0 N N N 14.751 28.074 6.740 14.551 -1.397 -4.015 HAQA 03F 128 03F HAR HAR H 0 1 N N N 13.702 30.269 7.130 16.906 -0.697 -3.679 HAR 03F 129 03F HARA HARA H 0 0 N N N 14.520 29.663 8.609 17.235 -2.219 -2.816 HARA 03F 130 # # 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 03F H1A C1 SING N N 1 03F C2 C1 SING N N 2 03F C1 H1 SING N N 3 03F C1 O1A SING N N 4 03F C3 C2 SING N N 5 03F H2 C2 SING N N 6 03F C2 N2 SING N N 7 03F N2 CAA SING N N 8 03F N2 HN2 SING N N 9 03F O3 C3 SING N N 10 03F C4 C3 SING N N 11 03F C3 H3 SING N N 12 03F HO3 O3 SING N N 13 03F H4 C4 SING N N 14 03F C4 C5 DOUB N E 15 03F C6 C5 SING N N 16 03F C5 H5 SING N N 17 03F H6A C6 SING N N 18 03F C7 C6 SING N N 19 03F C6 H6 SING N N 20 03F H7 C7 SING N N 21 03F C8 C7 SING N N 22 03F C7 H7A SING N N 23 03F H8A C8 SING N N 24 03F C9 C8 SING N N 25 03F C8 H8 SING N N 26 03F H9 C9 SING N N 27 03F C9 C10 SING N N 28 03F C9 H9A SING N N 29 03F H10 C10 SING N N 30 03F C10 C11 SING N N 31 03F C10 H10A SING N N 32 03F H11A C11 SING N N 33 03F C12 C11 SING N N 34 03F C11 H11 SING N N 35 03F H12A C12 SING N N 36 03F H12 C12 SING N N 37 03F C12 C13 SING N N 38 03F C14 C13 SING N N 39 03F C13 H13 SING N N 40 03F C13 H13A SING N N 41 03F H14 C14 SING N N 42 03F H14A C14 SING N N 43 03F C14 C15 SING N N 44 03F C16 C15 SING N N 45 03F C15 H15A SING N N 46 03F C15 H15 SING N N 47 03F H16 C16 SING N N 48 03F H16A C16 SING N N 49 03F C16 C17 SING N N 50 03F H17 C17 SING N N 51 03F C17 C18 SING N N 52 03F C17 H17A SING N N 53 03F H18A C18 SING N N 54 03F C18 H18B SING N N 55 03F C18 H18 SING N N 56 03F O1A C1A SING N N 57 03F O6A C1A SING N N 58 03F C1A H1AA SING N N 59 03F C1A C2A SING N N 60 03F H2A C2A SING N N 61 03F C2A O2A SING N N 62 03F C2A C3A SING N N 63 03F HO2A O2A SING N N 64 03F C4A C3A SING N N 65 03F C3A H3A SING N N 66 03F C3A O3A SING N N 67 03F HO3A O3A SING N N 68 03F C5M C4A SING N N 69 03F H4A C4A SING N N 70 03F C4A O4A SING N N 71 03F O4A HO4A SING N N 72 03F HO5A O5A SING N N 73 03F O5A C6A SING N N 74 03F O6A C5M SING N N 75 03F C6A C5M SING N N 76 03F C5M H5M SING N N 77 03F H6AA C6A SING N N 78 03F C6A H6AB SING N N 79 03F OAA CAA DOUB N N 80 03F CAA CAB SING N N 81 03F CAC CAB SING N N 82 03F CAB HAB SING N N 83 03F CAB HABA SING N N 84 03F HACA CAC SING N N 85 03F HAC CAC SING N N 86 03F CAC CAD SING N N 87 03F CAE CAD SING N N 88 03F CAD HAD SING N N 89 03F CAD HADA SING N N 90 03F HAEA CAE SING N N 91 03F HAE CAE SING N N 92 03F CAE CAF SING N N 93 03F CAG CAF SING N N 94 03F CAF HAF SING N N 95 03F CAF HAFA SING N N 96 03F HAG CAG SING N N 97 03F HAGA CAG SING N N 98 03F CAG CAH SING N N 99 03F CAI CAH SING N N 100 03F CAH HAHA SING N N 101 03F CAH HAH SING N N 102 03F HAI CAI SING N N 103 03F CAI CAJ DOUB N Z 104 03F HAJ CAJ SING N N 105 03F CAJ CAK SING N N 106 03F CAK HAK SING N N 107 03F CAK HAKA SING N N 108 03F CAK CAL SING N N 109 03F HAL CAL SING N N 110 03F CAL HALA SING N N 111 03F CAL CAM SING N N 112 03F HAMA CAM SING N N 113 03F CAM HAM SING N N 114 03F CAM CAN SING N N 115 03F HAN CAN SING N N 116 03F CAN HANA SING N N 117 03F CAN CAO SING N N 118 03F CAO HAOA SING N N 119 03F CAO HAO SING N N 120 03F CAO CAP SING N N 121 03F HAP CAP SING N N 122 03F CAP HAPA SING N N 123 03F CAP CAQ SING N N 124 03F HAQA CAQ SING N N 125 03F CAQ HAQ SING N N 126 03F CAQ CAR SING N N 127 03F HARA CAR SING N N 128 03F CAR H1AR SING N N 129 03F CAR HAR SING N N 130 # # 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 03F SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC" 03F InChI InChI 1.03 "InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1" 03F InChIKey InChI 1.03 MVGFIPNJBNBHNC-HVFXMTMESA-N 03F SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC" 03F SMILES CACTVS 3.370 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC" 03F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O" 03F SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)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 03F "SYSTEMATIC NAME" ACDLabs 12.01 "(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide" 03F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(Z)-N-[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 03F "Create component" 2011-08-21 RCSB 03F "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 03F _pdbx_chem_comp_synonyms.name "N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##