data_MVV # _chem_comp.id MVV _chem_comp.name "(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H84 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-19 _chem_comp.pdbx_modified_date 2020-04-17 _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 785.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVV _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 6OMG _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 MVV C4 C1 C 0 1 N N S 18.890 27.061 20.518 4.011 -3.291 -2.955 C4 MVV 1 MVV C5 C2 C 0 1 N N R 17.667 27.179 21.411 2.598 -2.858 -2.555 C5 MVV 2 MVV C6 C3 C 0 1 N N N 18.060 26.879 22.875 2.180 -1.646 -3.390 C6 MVV 3 MVV C3 C4 C 0 1 N N S 18.617 27.646 19.130 4.399 -4.540 -2.158 C3 MVV 4 MVV CAR C5 C 0 1 N N N 4.036 34.237 6.687 -22.028 5.610 -1.001 CAR MVV 5 MVV CAB C6 C 0 1 N N N 4.878 33.899 7.906 -21.100 4.763 -0.128 CAB MVV 6 MVV CAA C7 C 0 1 N N N 4.548 32.512 8.421 -19.725 4.664 -0.791 CAA MVV 7 MVV CAC C8 C 0 1 N N N 5.358 31.485 7.661 -18.797 3.816 0.082 CAC MVV 8 MVV CAD C9 C 0 1 N N N 5.675 30.295 8.544 -17.422 3.718 -0.582 CAD MVV 9 MVV CAE C10 C 0 1 N N N 4.851 29.076 8.151 -16.494 2.871 0.291 CAE MVV 10 MVV CAF C11 C 0 1 N N N 5.760 27.845 8.168 -15.119 2.772 -0.372 CAF MVV 11 MVV CAG C12 C 0 1 N N N 6.262 27.615 9.594 -14.191 1.924 0.501 CAG MVV 12 MVV CAH C13 C 0 1 N N N 7.639 27.015 9.528 -12.816 1.826 -0.163 CAH MVV 13 MVV CAI C14 C 0 1 N N N 7.619 25.563 9.957 -11.888 0.978 0.710 CAI MVV 14 MVV CAJ C15 C 0 1 N N N 8.335 25.382 11.279 -10.513 0.879 0.047 CAJ MVV 15 MVV CAK C16 C 0 1 N N N 7.594 26.104 12.393 -9.585 0.032 0.920 CAK MVV 16 MVV CAL C17 C 0 1 N N N 8.350 25.833 13.688 -8.210 -0.067 0.256 CAL MVV 17 MVV CAM C18 C 0 1 N N N 9.457 26.884 13.820 -7.282 -0.914 1.129 CAM MVV 18 MVV CAN C19 C 0 1 N N N 10.577 26.334 14.696 -5.907 -1.013 0.466 CAN MVV 19 MVV CAO C20 C 0 1 N N N 10.170 26.491 16.154 -4.980 -1.860 1.339 CAO MVV 20 MVV CAP C21 C 0 1 N N N 10.731 27.798 16.717 -3.605 -1.959 0.675 CAP MVV 21 MVV CAQ C22 C 0 1 N N N 12.106 27.509 17.276 -2.691 -2.793 1.535 CAQ MVV 22 MVV OAS O1 O 0 1 N N N 12.748 26.524 16.930 -3.067 -3.184 2.615 OAS MVV 23 MVV OAT O2 O 0 1 N N N 12.517 28.353 18.230 -1.459 -3.103 1.102 OAT MVV 24 MVV CAU C23 C 0 1 N N N 12.335 27.581 19.413 -0.675 -4.003 1.929 CAU MVV 25 MVV CAV C24 C 0 1 N N R 13.669 27.149 19.950 0.731 -4.141 1.343 CAV MVV 26 MVV CBM C25 C 0 1 N N N 14.497 28.397 20.229 0.633 -4.576 -0.121 CBM MVV 27 MVV O1 O3 O 0 1 N N N 15.671 28.397 19.396 1.945 -4.806 -0.638 O1 MVV 28 MVV C1 C26 C 0 1 N N S 16.792 29.061 20.080 1.973 -5.114 -2.033 C1 MVV 29 MVV O5 O4 O 0 1 N N N 17.142 28.513 21.386 1.688 -3.935 -2.788 O5 MVV 30 MVV O6 O5 O 0 1 N N N 16.907 26.493 23.645 0.910 -1.171 -2.937 O6 MVV 31 MVV O4 O6 O 0 1 N N N 19.222 25.679 20.398 4.932 -2.236 -2.670 O4 MVV 32 MVV O3 O7 O 0 1 N N N 19.851 27.743 18.434 5.687 -4.994 -2.577 O3 MVV 33 MVV C2 C27 C 0 1 N N R 18.030 29.057 19.219 3.361 -5.637 -2.412 C2 MVV 34 MVV O2 O8 O 0 1 N N N 17.657 29.574 17.928 3.673 -6.783 -1.618 O2 MVV 35 MVV OAW O9 O 0 1 N N N 13.401 26.436 21.157 1.416 -2.863 1.423 OAW MVV 36 MVV CAX C28 C 0 1 N N N 14.287 25.425 21.445 2.752 -2.895 1.555 CAX MVV 37 MVV OBL O10 O 0 1 N N N 15.003 25.386 22.449 3.329 -3.956 1.602 OBL MVV 38 MVV CAY C29 C 0 1 N N N 14.246 24.230 20.498 3.531 -1.609 1.644 CAY MVV 39 MVV CAZ C30 C 0 1 N N N 12.934 23.518 20.726 5.021 -1.924 1.789 CAZ MVV 40 MVV CBA C31 C 0 1 N N N 12.411 22.999 19.406 5.813 -0.618 1.880 CBA MVV 41 MVV CBB C32 C 0 1 N N N 11.245 22.075 19.747 7.303 -0.933 2.025 CBB MVV 42 MVV CBC C33 C 0 1 N N N 10.325 21.922 18.540 8.094 0.373 2.116 CBC MVV 43 MVV CBD C34 C 0 1 N N N 9.088 21.214 19.037 9.584 0.057 2.260 CBD MVV 44 MVV CBE C35 C 0 1 N N N 8.179 20.857 17.878 10.376 1.364 2.351 CBE MVV 45 MVV CBF C36 C 0 1 N N N 7.065 20.003 18.457 11.843 1.053 2.494 CBF MVV 46 MVV CBG C37 C 0 1 N N N 7.246 18.639 18.705 12.710 1.593 1.674 CBG MVV 47 MVV CBH C38 C 0 1 N N N 8.485 17.853 18.205 12.265 2.649 0.696 CBH MVV 48 MVV CBI C39 C 0 1 N N N 8.816 16.674 19.146 13.152 3.887 0.842 CBI MVV 49 MVV CBJ C40 C 0 1 N N N 7.784 15.529 19.109 12.700 4.960 -0.151 CBJ MVV 50 MVV CBK C41 C 0 1 N N N 7.537 14.965 20.520 13.587 6.198 -0.004 CBK MVV 51 MVV CBN C42 C 0 1 N N N 8.831 14.473 21.168 13.135 7.270 -0.997 CBN MVV 52 MVV CBO C43 C 0 1 N N N 8.532 13.692 22.458 14.022 8.508 -0.850 CBO MVV 53 MVV CBP C44 C 0 1 N N N 8.520 14.602 23.703 13.570 9.580 -1.843 CBP MVV 54 MVV CBQ C45 C 0 1 N N N 7.174 14.558 24.473 14.457 10.818 -1.696 CBQ MVV 55 MVV H1 H1 H 0 1 N N N 19.723 27.614 20.978 4.035 -3.517 -4.021 H1 MVV 56 MVV H2 H2 H 0 1 N N N 16.905 26.455 21.087 2.585 -2.593 -1.497 H2 MVV 57 MVV H3 H3 H 0 1 N N N 18.795 26.060 22.891 2.923 -0.857 -3.281 H3 MVV 58 MVV H4 H4 H 0 1 N N N 18.506 27.780 23.321 2.107 -1.935 -4.438 H4 MVV 59 MVV H5 H5 H 0 1 N N N 17.914 26.993 18.592 4.424 -4.301 -1.094 H5 MVV 60 MVV H6 H6 H 0 1 N N N 4.293 35.246 6.332 -23.007 5.680 -0.528 H6 MVV 61 MVV H7 H7 H 0 1 N N N 4.236 33.506 5.890 -21.607 6.609 -1.115 H7 MVV 62 MVV H8 H8 H 0 1 N N N 2.970 34.203 6.957 -22.130 5.144 -1.981 H8 MVV 63 MVV H9 H9 H 0 1 N N N 5.942 33.938 7.631 -20.998 5.228 0.852 H9 MVV 64 MVV H10 H10 H 0 1 N N N 4.677 34.635 8.698 -21.521 3.764 -0.013 H10 MVV 65 MVV H11 H11 H 0 1 N N N 3.476 32.313 8.277 -19.827 4.198 -1.771 H11 MVV 66 MVV H12 H12 H 0 1 N N N 4.791 32.451 9.492 -19.304 5.663 -0.906 H12 MVV 67 MVV H13 H13 H 0 1 N N N 4.782 31.144 6.788 -18.695 4.282 1.062 H13 MVV 68 MVV H14 H14 H 0 1 N N N 6.298 31.945 7.323 -19.218 2.818 0.196 H14 MVV 69 MVV H15 H15 H 0 1 N N N 6.743 30.051 8.446 -17.524 3.252 -1.562 H15 MVV 70 MVV H16 H16 H 0 1 N N N 5.452 30.556 9.589 -17.001 4.717 -0.696 H16 MVV 71 MVV H17 H17 H 0 1 N N N 4.438 29.218 7.141 -16.392 3.336 1.271 H17 MVV 72 MVV H18 H18 H 0 1 N N N 4.028 28.939 8.868 -16.915 1.872 0.406 H18 MVV 73 MVV H19 H19 H 0 1 N N N 5.194 26.964 7.830 -15.221 2.306 -1.352 H19 MVV 74 MVV H20 H20 H 0 1 N N N 6.617 28.010 7.498 -14.698 3.771 -0.487 H20 MVV 75 MVV H21 H21 H 0 1 N N N 6.301 28.574 10.132 -14.089 2.390 1.481 H21 MVV 76 MVV H22 H22 H 0 1 N N N 5.583 26.927 10.119 -14.612 0.925 0.615 H22 MVV 77 MVV H23 H23 H 0 1 N N N 8.011 27.080 8.495 -12.918 1.360 -1.143 H23 MVV 78 MVV H24 H24 H 0 1 N N N 8.309 27.578 10.195 -12.395 2.825 -0.277 H24 MVV 79 MVV H25 H25 H 0 1 N N N 6.575 25.233 10.064 -11.786 1.444 1.691 H25 MVV 80 MVV H26 H26 H 0 1 N N N 8.119 24.954 9.190 -12.309 -0.021 0.825 H26 MVV 81 MVV H27 H27 H 0 1 N N N 8.389 24.309 11.517 -10.615 0.414 -0.933 H27 MVV 82 MVV H28 H28 H 0 1 N N N 9.353 25.791 11.198 -10.092 1.878 -0.068 H28 MVV 83 MVV H29 H29 H 0 1 N N N 7.570 27.185 12.190 -9.483 0.498 1.900 H29 MVV 84 MVV H30 H30 H 0 1 N N N 6.565 25.722 12.470 -10.006 -0.967 1.034 H30 MVV 85 MVV H31 H31 H 0 1 N N N 7.663 25.906 14.544 -8.312 -0.532 -0.724 H31 MVV 86 MVV H32 H32 H 0 1 N N N 8.793 24.826 13.658 -7.790 0.932 0.142 H32 MVV 87 MVV H33 H33 H 0 1 N N N 9.855 27.124 12.823 -7.180 -0.448 2.110 H33 MVV 88 MVV H34 H34 H 0 1 N N N 9.045 27.795 14.280 -7.703 -1.913 1.244 H34 MVV 89 MVV H35 H35 H 0 1 N N N 10.738 25.270 14.468 -6.010 -1.479 -0.514 H35 MVV 90 MVV H36 H36 H 0 1 N N N 11.505 26.894 14.507 -5.487 -0.014 0.351 H36 MVV 91 MVV H37 H37 H 0 1 N N N 9.072 26.505 16.226 -4.877 -1.394 2.319 H37 MVV 92 MVV H38 H38 H 0 1 N N N 10.565 25.645 16.735 -5.400 -2.859 1.454 H38 MVV 93 MVV H39 H39 H 0 1 N N N 10.803 28.550 15.917 -3.707 -2.425 -0.305 H39 MVV 94 MVV H40 H40 H 0 1 N N N 10.074 28.174 17.515 -3.184 -0.960 0.561 H40 MVV 95 MVV H41 H41 H 0 1 N N N 11.817 28.189 20.169 -0.609 -3.602 2.941 H41 MVV 96 MVV H42 H42 H 0 1 N N N 11.730 26.692 19.179 -1.155 -4.981 1.957 H42 MVV 97 MVV H43 H43 H 0 1 N N N 14.186 26.513 19.216 1.288 -4.888 1.908 H43 MVV 98 MVV H44 H44 H 0 1 N N N 14.799 28.406 21.287 0.050 -5.495 -0.188 H44 MVV 99 MVV H45 H45 H 0 1 N N N 13.895 29.291 20.012 0.145 -3.793 -0.701 H45 MVV 100 MVV H46 H46 H 0 1 N N N 16.509 30.114 20.228 1.225 -5.876 -2.253 H46 MVV 101 MVV H47 H47 H 0 1 N N N 16.265 26.088 23.074 0.582 -0.402 -3.423 H47 MVV 102 MVV H48 H48 H 0 1 N N N 19.391 25.317 21.260 5.849 -2.442 -2.898 H48 MVV 103 MVV H49 H49 H 0 1 N N N 20.243 26.881 18.361 5.994 -5.788 -2.118 H49 MVV 104 MVV H50 H50 H 0 1 N N N 18.781 29.717 19.678 3.372 -5.911 -3.467 H50 MVV 105 MVV H51 H51 H 0 1 N N N 17.299 30.448 18.028 3.055 -7.519 -1.729 H51 MVV 106 MVV H52 H52 H 0 1 N N N 15.084 23.551 20.713 3.370 -1.023 0.739 H52 MVV 107 MVV H53 H53 H 0 1 N N N 14.311 24.574 19.455 3.194 -1.039 2.510 H53 MVV 108 MVV H54 H54 H 0 1 N N N 12.206 24.219 21.160 5.182 -2.510 2.694 H54 MVV 109 MVV H55 H55 H 0 1 N N N 13.088 22.676 21.417 5.358 -2.494 0.923 H55 MVV 110 MVV H56 H56 H 0 1 N N N 13.198 22.442 18.876 5.652 -0.032 0.975 H56 MVV 111 MVV H57 H57 H 0 1 N N N 12.066 23.833 18.777 5.476 -0.049 2.746 H57 MVV 112 MVV H58 H58 H 0 1 N N N 10.676 22.502 20.586 7.464 -1.519 2.930 H58 MVV 113 MVV H59 H59 H 0 1 N N N 11.636 21.088 20.034 7.640 -1.503 1.159 H59 MVV 114 MVV H60 H60 H 0 1 N N N 10.818 21.325 17.759 7.933 0.959 1.211 H60 MVV 115 MVV H61 H61 H 0 1 N N N 10.061 22.910 18.134 7.758 0.942 2.982 H61 MVV 116 MVV H62 H62 H 0 1 N N N 8.547 21.874 19.731 9.745 -0.529 3.165 H62 MVV 117 MVV H63 H63 H 0 1 N N N 9.384 20.294 19.562 9.921 -0.512 1.394 H63 MVV 118 MVV H64 H64 H 0 1 N N N 8.736 20.291 17.117 10.215 1.949 1.446 H64 MVV 119 MVV H65 H65 H 0 1 N N N 7.763 21.769 17.425 10.039 1.933 3.217 H65 MVV 120 MVV H66 H66 H 0 1 N N N 6.112 20.459 18.682 12.181 0.385 3.273 H66 MVV 121 MVV H67 H67 H 0 1 N N N 6.491 18.111 19.268 13.744 1.282 1.698 H67 MVV 122 MVV H68 H68 H 0 1 N N N 8.279 17.461 17.198 12.347 2.262 -0.320 H68 MVV 123 MVV H69 H69 H 0 1 N N N 9.349 18.533 18.164 11.228 2.919 0.899 H69 MVV 124 MVV H70 H70 H 0 1 N N N 9.795 16.266 18.856 13.070 4.275 1.858 H70 MVV 125 MVV H71 H71 H 0 1 N N N 8.869 17.058 20.175 14.188 3.618 0.639 H71 MVV 126 MVV H72 H72 H 0 1 N N N 6.836 15.912 18.703 12.782 4.572 -1.166 H72 MVV 127 MVV H73 H73 H 0 1 N N N 8.162 14.725 18.461 11.663 5.229 0.053 H73 MVV 128 MVV H74 H74 H 0 1 N N N 7.102 15.756 21.149 13.505 6.585 1.012 H74 MVV 129 MVV H75 H75 H 0 1 N N N 6.832 14.124 20.449 14.623 5.928 -0.207 H75 MVV 130 MVV H76 H76 H 0 1 N N N 9.360 13.816 20.463 13.217 6.883 -2.012 H76 MVV 131 MVV H77 H77 H 0 1 N N N 9.466 15.339 21.409 12.099 7.540 -0.793 H77 MVV 132 MVV H78 H78 H 0 1 N N N 7.547 13.212 22.361 13.940 8.895 0.166 H78 MVV 133 MVV H79 H79 H 0 1 N N N 9.304 12.920 22.591 15.059 8.238 -1.053 H79 MVV 134 MVV H80 H80 H 0 1 N N N 9.323 14.278 24.382 13.652 9.193 -2.859 H80 MVV 135 MVV H81 H81 H 0 1 N N N 8.707 15.637 23.382 12.534 9.850 -1.640 H81 MVV 136 MVV H82 H82 H 0 1 N N N 7.229 15.225 25.346 14.135 11.582 -2.404 H82 MVV 137 MVV H83 H83 H 0 1 N N N 6.361 14.889 23.810 14.375 11.205 -0.681 H83 MVV 138 MVV H84 H84 H 0 1 N N N 6.977 13.529 24.809 15.494 10.548 -1.900 H84 MVV 139 # # 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 MVV CAR CAB SING N N 1 MVV CAC CAA SING N N 2 MVV CAC CAD SING N N 3 MVV CAB CAA SING N N 4 MVV CAE CAF SING N N 5 MVV CAE CAD SING N N 6 MVV CAF CAG SING N N 7 MVV CAH CAG SING N N 8 MVV CAH CAI SING N N 9 MVV CAI CAJ SING N N 10 MVV CAJ CAK SING N N 11 MVV CAK CAL SING N N 12 MVV CAL CAM SING N N 13 MVV CAM CAN SING N N 14 MVV CAN CAO SING N N 15 MVV CAO CAP SING N N 16 MVV CAP CAQ SING N N 17 MVV OAS CAQ DOUB N N 18 MVV CAQ OAT SING N N 19 MVV CBE CBF SING N N 20 MVV CBE CBD SING N N 21 MVV O2 C2 SING N N 22 MVV CBH CBG SING N N 23 MVV CBH CBI SING N N 24 MVV OAT CAU SING N N 25 MVV O3 C3 SING N N 26 MVV CBF CBG DOUB N Z 27 MVV CBC CBD SING N N 28 MVV CBC CBB SING N N 29 MVV CBJ CBI SING N N 30 MVV CBJ CBK SING N N 31 MVV C3 C2 SING N N 32 MVV C3 C4 SING N N 33 MVV C2 C1 SING N N 34 MVV O1 C1 SING N N 35 MVV O1 CBM SING N N 36 MVV CBA CBB SING N N 37 MVV CBA CAZ SING N N 38 MVV CAU CAV SING N N 39 MVV CAV CBM SING N N 40 MVV CAV OAW SING N N 41 MVV C1 O5 SING N N 42 MVV O4 C4 SING N N 43 MVV CAY CAZ SING N N 44 MVV CAY CAX SING N N 45 MVV C4 C5 SING N N 46 MVV CBK CBN SING N N 47 MVV OAW CAX SING N N 48 MVV CBN CBO SING N N 49 MVV O5 C5 SING N N 50 MVV C5 C6 SING N N 51 MVV CAX OBL DOUB N N 52 MVV CBO CBP SING N N 53 MVV C6 O6 SING N N 54 MVV CBP CBQ SING N N 55 MVV C4 H1 SING N N 56 MVV C5 H2 SING N N 57 MVV C6 H3 SING N N 58 MVV C6 H4 SING N N 59 MVV C3 H5 SING N N 60 MVV CAR H6 SING N N 61 MVV CAR H7 SING N N 62 MVV CAR H8 SING N N 63 MVV CAB H9 SING N N 64 MVV CAB H10 SING N N 65 MVV CAA H11 SING N N 66 MVV CAA H12 SING N N 67 MVV CAC H13 SING N N 68 MVV CAC H14 SING N N 69 MVV CAD H15 SING N N 70 MVV CAD H16 SING N N 71 MVV CAE H17 SING N N 72 MVV CAE H18 SING N N 73 MVV CAF H19 SING N N 74 MVV CAF H20 SING N N 75 MVV CAG H21 SING N N 76 MVV CAG H22 SING N N 77 MVV CAH H23 SING N N 78 MVV CAH H24 SING N N 79 MVV CAI H25 SING N N 80 MVV CAI H26 SING N N 81 MVV CAJ H27 SING N N 82 MVV CAJ H28 SING N N 83 MVV CAK H29 SING N N 84 MVV CAK H30 SING N N 85 MVV CAL H31 SING N N 86 MVV CAL H32 SING N N 87 MVV CAM H33 SING N N 88 MVV CAM H34 SING N N 89 MVV CAN H35 SING N N 90 MVV CAN H36 SING N N 91 MVV CAO H37 SING N N 92 MVV CAO H38 SING N N 93 MVV CAP H39 SING N N 94 MVV CAP H40 SING N N 95 MVV CAU H41 SING N N 96 MVV CAU H42 SING N N 97 MVV CAV H43 SING N N 98 MVV CBM H44 SING N N 99 MVV CBM H45 SING N N 100 MVV C1 H46 SING N N 101 MVV O6 H47 SING N N 102 MVV O4 H48 SING N N 103 MVV O3 H49 SING N N 104 MVV C2 H50 SING N N 105 MVV O2 H51 SING N N 106 MVV CAY H52 SING N N 107 MVV CAY H53 SING N N 108 MVV CAZ H54 SING N N 109 MVV CAZ H55 SING N N 110 MVV CBA H56 SING N N 111 MVV CBA H57 SING N N 112 MVV CBB H58 SING N N 113 MVV CBB H59 SING N N 114 MVV CBC H60 SING N N 115 MVV CBC H61 SING N N 116 MVV CBD H62 SING N N 117 MVV CBD H63 SING N N 118 MVV CBE H64 SING N N 119 MVV CBE H65 SING N N 120 MVV CBF H66 SING N N 121 MVV CBG H67 SING N N 122 MVV CBH H68 SING N N 123 MVV CBH H69 SING N N 124 MVV CBI H70 SING N N 125 MVV CBI H71 SING N N 126 MVV CBJ H72 SING N N 127 MVV CBJ H73 SING N N 128 MVV CBK H74 SING N N 129 MVV CBK H75 SING N N 130 MVV CBN H76 SING N N 131 MVV CBN H77 SING N N 132 MVV CBO H78 SING N N 133 MVV CBO H79 SING N N 134 MVV CBP H80 SING N N 135 MVV CBP H81 SING N N 136 MVV CBQ H82 SING N N 137 MVV CBQ H83 SING N N 138 MVV CBQ H84 SING N N 139 # # 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 MVV SMILES ACDLabs 12.01 "C1(C(CO)OC(OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@H]CCCCCCCC)C(C1O)O)O" MVV InChI InChI 1.03 "InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18-/t38-,39+,42+,43-,44+,45-/m0/s1" MVV InChIKey InChI 1.03 STIYDDOYHOERHV-JTDQAXPSSA-N MVV SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC" MVV SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC" MVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC" MVV SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC" # # 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 MVV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate" MVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] octadecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVV "Create component" 2019-04-19 RCSB MVV "Initial release" 2020-04-22 RCSB ##