data_SRV # _chem_comp.id SRV _chem_comp.name "(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H84 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-18 _chem_comp.pdbx_modified_date 2019-09-27 _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 801.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRV _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 6MSS _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 SRV O4 O1 O 0 1 N N N -9.287 -35.166 55.575 0.977 -1.320 3.453 O4 SRV 1 SRV C4 C1 C 0 1 N N S -8.585 -33.914 55.662 0.545 -2.629 3.078 C4 SRV 2 SRV C3 C2 C 0 1 N N S -7.283 -34.035 54.884 -0.732 -2.527 2.238 C3 SRV 3 SRV O3 O2 O 0 1 N N N -6.367 -34.977 55.532 -1.778 -1.959 3.027 O3 SRV 4 SRV C2 C3 C 0 1 N N R -6.657 -32.667 54.865 -1.140 -3.929 1.777 C2 SRV 5 SRV O2 O3 O 0 1 N N N -5.418 -32.732 54.103 -2.291 -3.838 0.933 O2 SRV 6 SRV C1 C4 C 0 1 N N S -7.608 -31.682 54.205 0.017 -4.560 0.999 C1 SRV 7 SRV O1 O4 O 0 1 N N N -7.933 -32.139 52.895 0.287 -3.781 -0.168 O1 SRV 8 SRV O5 O5 O 0 1 N N N -8.807 -31.575 54.987 1.181 -4.597 1.827 O5 SRV 9 SRV C5 C5 C 0 1 N N S -9.481 -32.843 55.009 1.639 -3.311 2.251 C5 SRV 10 SRV C6 C6 C 0 1 N N N -10.781 -32.713 55.809 2.880 -3.471 3.090 C6 SRV 11 SRV O6A O6 O 0 1 N N N -11.670 -33.582 55.624 3.276 -4.575 3.379 O6A SRV 12 SRV O6B O7 O 0 1 N N N -10.893 -31.775 56.638 3.546 -2.386 3.517 O6B SRV 13 SRV C7 C7 C 0 1 N N N -8.090 -30.998 52.005 1.195 -4.400 -1.082 C7 SRV 14 SRV O7 O8 O 0 1 N N N -5.698 -28.890 51.323 -0.813 -2.566 -1.898 O7 SRV 15 SRV C8 C8 C 0 1 N N S -6.891 -30.890 51.058 1.410 -3.482 -2.288 C8 SRV 16 SRV O8 O9 O 0 1 N N N -6.596 -32.176 50.470 2.070 -2.263 -1.856 O8 SRV 17 SRV C9 C9 C 0 1 N N N -5.673 -30.264 51.698 0.056 -3.136 -2.912 C9 SRV 18 SRV O9 O10 O 0 1 N N N -8.448 -32.563 49.110 4.015 -3.241 -2.234 O9 SRV 19 SRV C10 C10 C 0 1 N N N -4.682 -28.128 51.820 -2.046 -2.206 -2.286 C10 SRV 20 SRV O10 O11 O 0 1 N N N -4.554 -27.838 53.017 -2.389 -2.361 -3.434 O10 SRV 21 SRV C11 C11 C 0 1 N N N -3.701 -27.569 50.765 -3.005 -1.607 -1.288 C11 SRV 22 SRV C12 C12 C 0 1 N N N -4.373 -27.157 49.432 -4.330 -1.288 -1.983 C12 SRV 23 SRV C13 C13 C 0 1 N N N -3.316 -26.677 48.413 -5.303 -0.681 -0.970 C13 SRV 24 SRV C14 C14 C 0 1 N N N -2.612 -27.865 47.731 -6.629 -0.362 -1.665 C14 SRV 25 SRV C15 C15 C 0 1 N N N -2.915 -27.873 46.231 -7.602 0.246 -0.652 C15 SRV 26 SRV C16 C16 C 0 1 N N N -1.632 -27.979 45.395 -8.927 0.565 -1.347 C16 SRV 27 SRV C17 C17 C 0 1 N N N -1.322 -26.615 44.777 -9.900 1.172 -0.334 C17 SRV 28 SRV C18 C18 C 0 1 N N N -1.165 -26.742 43.265 -11.226 1.491 -1.028 C18 SRV 29 SRV C19 C19 C 0 1 N N S 0.318 -26.721 42.891 -12.198 2.099 -0.016 C19 SRV 30 SRV C20 C20 C 0 1 N N N 0.591 -25.642 41.824 -13.563 2.303 -0.678 C20 SRV 31 SRV C21 C21 C 0 1 N N N 2.094 -25.359 41.674 -14.568 2.793 0.366 C21 SRV 32 SRV C22 C22 C 0 1 N N N 2.286 -24.129 40.795 -15.932 2.996 -0.297 C22 SRV 33 SRV C23 C23 C 0 1 N N N 3.079 -23.100 41.602 -16.938 3.486 0.747 C23 SRV 34 SRV C24 C24 C 0 1 N N N 3.183 -21.800 40.809 -18.302 3.690 0.085 C24 SRV 35 SRV C25 C25 C 0 1 N N N 2.757 -20.616 41.678 -19.308 4.180 1.128 C25 SRV 36 SRV C26 C26 C 0 1 N N N -7.241 -32.346 49.254 3.412 -2.258 -1.872 C26 SRV 37 SRV C27 C27 C 0 1 N N N -6.301 -32.308 48.036 4.167 -1.028 -1.438 C27 SRV 38 SRV C28 C28 C 0 1 N N N -7.105 -32.797 46.804 5.671 -1.286 -1.551 C28 SRV 39 SRV C29 C29 C 0 1 N N N -6.635 -32.144 45.498 6.437 -0.038 -1.110 C29 SRV 40 SRV C30 C30 C 0 1 N N N -7.756 -32.192 44.447 7.941 -0.296 -1.222 C30 SRV 41 SRV C31 C31 C 0 1 N N N -7.410 -33.205 43.343 8.707 0.953 -0.782 C31 SRV 42 SRV C32 C32 C 0 1 N N N -8.686 -33.909 42.855 10.211 0.695 -0.894 C32 SRV 43 SRV C33 C33 C 0 1 N N N -8.519 -35.448 42.847 10.977 1.944 -0.453 C33 SRV 44 SRV C34 C34 C 0 1 N N N -9.705 -36.087 42.104 12.481 1.686 -0.566 C34 SRV 45 SRV C35 C35 C 0 1 N N N -10.064 -37.439 42.721 13.247 2.935 -0.125 C35 SRV 46 SRV C36 C36 C 0 1 N N N -11.339 -37.281 43.558 14.751 2.677 -0.238 C36 SRV 47 SRV C37 C37 C 0 1 N N N -12.379 -38.326 43.139 15.517 3.926 0.203 C37 SRV 48 SRV C38 C38 C 0 1 N N N -13.693 -38.064 43.886 17.021 3.668 0.091 C38 SRV 49 SRV C39 C39 C 0 1 N N N -14.714 -37.429 42.926 17.787 4.917 0.531 C39 SRV 50 SRV C40 C40 C 0 1 N N N -15.754 -36.567 43.677 19.291 4.659 0.419 C40 SRV 51 SRV C41 C41 C 0 1 N N N -16.418 -35.573 42.706 20.057 5.907 0.860 C41 SRV 52 SRV C42 C42 C 0 1 N N N -15.683 -34.218 42.695 21.561 5.649 0.747 C42 SRV 53 SRV C43 C43 C 0 1 N N N 4.085 -18.503 41.228 -21.677 4.874 1.510 C43 SRV 54 SRV C44 C44 C 0 1 N N N 3.989 -19.789 42.071 -20.672 4.384 0.466 C44 SRV 55 SRV C45 C45 C 0 1 N N N 0.665 -28.111 42.354 -11.658 3.447 0.465 C45 SRV 56 SRV H1 H1 H 0 1 N N N -10.223 -35.005 55.567 1.783 -1.309 3.986 H1 SRV 57 SRV H2 H2 H 0 1 N N N -8.378 -33.642 56.708 0.346 -3.218 3.973 H2 SRV 58 SRV H3 H3 H 0 1 N N N -7.499 -34.359 53.855 -0.547 -1.895 1.369 H3 SRV 59 SRV H4 H4 H 0 1 N N N -6.759 -35.842 55.546 -1.584 -1.071 3.359 H4 SRV 60 SRV H5 H5 H 0 1 N N N -6.453 -32.341 55.896 -1.374 -4.544 2.646 H5 SRV 61 SRV H6 H6 H 0 1 N N N -4.824 -33.348 54.516 -2.605 -4.691 0.604 H6 SRV 62 SRV H7 H7 H 0 1 N N N -7.113 -30.701 54.147 -0.252 -5.574 0.705 H7 SRV 63 SRV H8 H8 H 0 1 N N N -9.724 -33.162 53.985 1.866 -2.700 1.378 H8 SRV 64 SRV H9 H9 H 0 1 N N N -11.732 -31.840 57.078 4.337 -2.539 4.052 H9 SRV 65 SRV H10 H10 H 0 1 N N N -8.163 -30.078 52.604 2.149 -4.575 -0.585 H10 SRV 66 SRV H11 H11 H 0 1 N N N -9.009 -31.124 51.413 0.781 -5.350 -1.419 H11 SRV 67 SRV H12 H12 H 0 1 N N N -7.199 -30.218 50.243 2.031 -3.990 -3.025 H12 SRV 68 SRV H13 H13 H 0 1 N N N -5.722 -30.363 52.792 -0.400 -4.040 -3.316 H13 SRV 69 SRV H14 H14 H 0 1 N N N -4.756 -30.745 51.327 0.201 -2.412 -3.715 H14 SRV 70 SRV H15 H15 H 0 1 N N N -2.949 -28.342 50.548 -3.180 -2.318 -0.481 H15 SRV 71 SRV H16 H16 H 0 1 N N N -3.205 -26.684 51.190 -2.579 -0.691 -0.880 H16 SRV 72 SRV H17 H17 H 0 1 N N N -5.086 -26.342 49.624 -4.155 -0.577 -2.790 H17 SRV 73 SRV H18 H18 H 0 1 N N N -4.909 -28.022 49.015 -4.756 -2.205 -2.391 H18 SRV 74 SRV H19 H19 H 0 1 N N N -2.564 -26.069 48.937 -5.478 -1.391 -0.163 H19 SRV 75 SRV H20 H20 H 0 1 N N N -3.812 -26.066 47.644 -4.877 0.236 -0.562 H20 SRV 76 SRV H21 H21 H 0 1 N N N -2.970 -28.804 48.178 -6.454 0.349 -2.472 H21 SRV 77 SRV H22 H22 H 0 1 N N N -1.526 -27.778 47.881 -7.055 -1.278 -2.073 H22 SRV 78 SRV H23 H23 H 0 1 N N N -3.437 -26.941 45.967 -7.777 -0.465 0.155 H23 SRV 79 SRV H24 H24 H 0 1 N N N -3.562 -28.733 46.002 -7.176 1.162 -0.244 H24 SRV 80 SRV H25 H25 H 0 1 N N N -1.774 -28.722 44.596 -8.752 1.276 -2.154 H25 SRV 81 SRV H26 H26 H 0 1 N N N -0.797 -28.289 46.040 -9.353 -0.352 -1.755 H26 SRV 82 SRV H27 H27 H 0 1 N N N -0.388 -26.226 45.207 -10.075 0.461 0.474 H27 SRV 83 SRV H28 H28 H 0 1 N N N -2.145 -25.920 44.999 -9.474 2.089 0.074 H28 SRV 84 SRV H29 H29 H 0 1 N N N -1.677 -25.902 42.773 -11.051 2.202 -1.836 H29 SRV 85 SRV H30 H30 H 0 1 N N N -1.612 -27.690 42.930 -11.651 0.575 -1.437 H30 SRV 86 SRV H31 H31 H 0 1 N N N 0.921 -26.511 43.787 -12.305 1.426 0.835 H31 SRV 87 SRV H32 H32 H 0 1 N N N 0.081 -24.713 42.118 -13.474 3.043 -1.473 H32 SRV 88 SRV H33 H33 H 0 1 N N N 0.195 -25.988 40.858 -13.907 1.358 -1.099 H33 SRV 89 SRV H34 H34 H 0 1 N N N 2.587 -26.225 41.208 -14.657 2.052 1.160 H34 SRV 90 SRV H35 H35 H 0 1 N N N 2.535 -25.176 42.665 -14.224 3.737 0.786 H35 SRV 91 SRV H36 H36 H 0 1 N N N 1.307 -23.712 40.515 -15.843 3.737 -1.092 H36 SRV 92 SRV H37 H37 H 0 1 N N N 2.842 -24.401 39.886 -16.277 2.052 -0.717 H37 SRV 93 SRV H38 H38 H 0 1 N N N 2.565 -22.907 42.556 -17.027 2.746 1.542 H38 SRV 94 SRV H39 H39 H 0 1 N N N 4.088 -23.489 41.801 -16.594 4.431 1.168 H39 SRV 95 SRV H40 H40 H 0 1 N N N 4.224 -21.656 40.483 -18.213 4.431 -0.710 H40 SRV 96 SRV H41 H41 H 0 1 N N N 2.527 -21.858 39.928 -18.646 2.745 -0.336 H41 SRV 97 SRV H42 H42 H 0 1 N N N 2.057 -19.982 41.114 -19.397 3.439 1.923 H42 SRV 98 SRV H43 H43 H 0 1 N N N 2.263 -20.989 42.587 -18.963 5.125 1.549 H43 SRV 99 SRV H44 H44 H 0 1 N N N -5.439 -32.970 48.207 3.893 -0.190 -2.078 H44 SRV 100 SRV H45 H45 H 0 1 N N N -5.947 -31.280 47.868 3.915 -0.794 -0.404 H45 SRV 101 SRV H46 H46 H 0 1 N N N -8.167 -32.555 46.957 5.944 -2.125 -0.910 H46 SRV 102 SRV H47 H47 H 0 1 N N N -6.987 -33.887 46.716 5.923 -1.521 -2.585 H47 SRV 103 SRV H48 H48 H 0 1 N N N -5.756 -32.685 45.117 6.163 0.801 -1.750 H48 SRV 104 SRV H49 H49 H 0 1 N N N -6.364 -31.096 45.693 6.185 0.197 -0.076 H49 SRV 105 SRV H50 H50 H 0 1 N N N -7.877 -31.194 43.999 8.214 -1.134 -0.582 H50 SRV 106 SRV H51 H51 H 0 1 N N N -8.696 -32.492 44.933 8.193 -0.530 -2.256 H51 SRV 107 SRV H52 H52 H 0 1 N N N -6.711 -33.954 43.743 8.433 1.792 -1.422 H52 SRV 108 SRV H53 H53 H 0 1 N N N -6.940 -32.678 42.500 8.455 1.188 0.253 H53 SRV 109 SRV H54 H54 H 0 1 N N N -8.913 -33.569 41.834 10.484 -0.144 -0.254 H54 SRV 110 SRV H55 H55 H 0 1 N N N -9.518 -33.644 43.523 10.463 0.460 -1.928 H55 SRV 111 SRV H56 H56 H 0 1 N N N -8.491 -35.819 43.882 10.703 2.783 -1.093 H56 SRV 112 SRV H57 H57 H 0 1 N N N -7.581 -35.713 42.337 10.725 2.179 0.581 H57 SRV 113 SRV H58 H58 H 0 1 N N N -9.433 -36.233 41.048 12.754 0.847 0.074 H58 SRV 114 SRV H59 H59 H 0 1 N N N -10.575 -35.418 42.170 12.733 1.451 -1.600 H59 SRV 115 SRV H60 H60 H 0 1 N N N -10.236 -38.175 41.922 12.973 3.774 -0.765 H60 SRV 116 SRV H61 H61 H 0 1 N N N -9.240 -37.782 43.364 12.995 3.170 0.909 H61 SRV 117 SRV H62 H62 H 0 1 N N N -11.095 -37.417 44.622 15.024 1.838 0.403 H62 SRV 118 SRV H63 H63 H 0 1 N N N -11.753 -36.274 43.403 15.003 2.442 -1.272 H63 SRV 119 SRV H64 H64 H 0 1 N N N -12.553 -38.257 42.055 15.243 4.765 -0.437 H64 SRV 120 SRV H65 H65 H 0 1 N N N -12.010 -39.332 43.388 15.265 4.161 1.237 H65 SRV 121 SRV H66 H66 H 0 1 N N N -13.506 -37.380 44.727 17.294 2.829 0.731 H66 SRV 122 SRV H67 H67 H 0 1 N N N -14.092 -39.015 44.269 17.273 3.433 -0.943 H67 SRV 123 SRV H68 H68 H 0 1 N N N -15.240 -38.230 42.386 17.513 5.755 -0.109 H68 SRV 124 SRV H69 H69 H 0 1 N N N -14.178 -36.793 42.207 17.535 5.151 1.566 H69 SRV 125 SRV H70 H70 H 0 1 N N N -15.252 -36.009 44.481 19.564 3.820 1.059 H70 SRV 126 SRV H71 H71 H 0 1 N N N -16.524 -37.222 44.110 19.543 4.424 -0.615 H71 SRV 127 SRV H72 H72 H 0 1 N N N -17.461 -35.412 43.017 19.783 6.746 0.220 H72 SRV 128 SRV H73 H73 H 0 1 N N N -16.400 -35.998 41.692 19.805 6.142 1.894 H73 SRV 129 SRV H74 H74 H 0 1 N N N -16.183 -33.535 41.993 21.834 4.811 1.387 H74 SRV 130 SRV H75 H75 H 0 1 N N N -15.701 -33.783 43.705 21.813 5.415 -0.287 H75 SRV 131 SRV H76 H76 H 0 1 N N N -14.640 -34.369 42.380 22.107 6.539 1.061 H76 SRV 132 SRV H77 H77 H 0 1 N N N 4.975 -17.931 41.530 -22.649 5.019 1.038 H77 SRV 133 SRV H78 H78 H 0 1 N N N 4.164 -18.768 40.163 -21.766 4.133 2.305 H78 SRV 134 SRV H79 H79 H 0 1 N N N 3.185 -17.892 41.388 -21.333 5.819 1.931 H79 SRV 135 SRV H80 H80 H 0 1 N N N 4.894 -20.393 41.909 -20.583 5.124 -0.329 H80 SRV 136 SRV H81 H81 H 0 1 N N N 3.915 -19.517 43.134 -21.016 3.439 0.045 H81 SRV 137 SRV H82 H82 H 0 1 N N N 0.463 -28.865 43.129 -12.352 3.880 1.186 H82 SRV 138 SRV H83 H83 H 0 1 N N N 0.051 -28.325 41.466 -10.687 3.302 0.936 H83 SRV 139 SRV H84 H84 H 0 1 N N N 1.730 -28.143 42.080 -11.552 4.120 -0.386 H84 SRV 140 # # 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 SRV C22 C23 SING N N 1 SRV C22 C21 SING N N 2 SRV C24 C23 SING N N 3 SRV C24 C25 SING N N 4 SRV C43 C44 SING N N 5 SRV C21 C20 SING N N 6 SRV C25 C44 SING N N 7 SRV C20 C19 SING N N 8 SRV C34 C35 SING N N 9 SRV C34 C33 SING N N 10 SRV C45 C19 SING N N 11 SRV C42 C41 SING N N 12 SRV C41 C40 SING N N 13 SRV C35 C36 SING N N 14 SRV C33 C32 SING N N 15 SRV C32 C31 SING N N 16 SRV C19 C18 SING N N 17 SRV C39 C40 SING N N 18 SRV C39 C38 SING N N 19 SRV C37 C36 SING N N 20 SRV C37 C38 SING N N 21 SRV C18 C17 SING N N 22 SRV C31 C30 SING N N 23 SRV C30 C29 SING N N 24 SRV C17 C16 SING N N 25 SRV C16 C15 SING N N 26 SRV C29 C28 SING N N 27 SRV C15 C14 SING N N 28 SRV C28 C27 SING N N 29 SRV C14 C13 SING N N 30 SRV C27 C26 SING N N 31 SRV C13 C12 SING N N 32 SRV O9 C26 DOUB N N 33 SRV C26 O8 SING N N 34 SRV C12 C11 SING N N 35 SRV O8 C8 SING N N 36 SRV C11 C10 SING N N 37 SRV C8 C9 SING N N 38 SRV C8 C7 SING N N 39 SRV O7 C9 SING N N 40 SRV O7 C10 SING N N 41 SRV C10 O10 DOUB N N 42 SRV C7 O1 SING N N 43 SRV O1 C1 SING N N 44 SRV O2 C2 SING N N 45 SRV C1 C2 SING N N 46 SRV C1 O5 SING N N 47 SRV C2 C3 SING N N 48 SRV C3 O3 SING N N 49 SRV C3 C4 SING N N 50 SRV O5 C5 SING N N 51 SRV C5 C4 SING N N 52 SRV C5 C6 SING N N 53 SRV O4 C4 SING N N 54 SRV O6A C6 DOUB N N 55 SRV C6 O6B SING N N 56 SRV O4 H1 SING N N 57 SRV C4 H2 SING N N 58 SRV C3 H3 SING N N 59 SRV O3 H4 SING N N 60 SRV C2 H5 SING N N 61 SRV O2 H6 SING N N 62 SRV C1 H7 SING N N 63 SRV C5 H8 SING N N 64 SRV O6B H9 SING N N 65 SRV C7 H10 SING N N 66 SRV C7 H11 SING N N 67 SRV C8 H12 SING N N 68 SRV C9 H13 SING N N 69 SRV C9 H14 SING N N 70 SRV C11 H15 SING N N 71 SRV C11 H16 SING N N 72 SRV C12 H17 SING N N 73 SRV C12 H18 SING N N 74 SRV C13 H19 SING N N 75 SRV C13 H20 SING N N 76 SRV C14 H21 SING N N 77 SRV C14 H22 SING N N 78 SRV C15 H23 SING N N 79 SRV C15 H24 SING N N 80 SRV C16 H25 SING N N 81 SRV C16 H26 SING N N 82 SRV C17 H27 SING N N 83 SRV C17 H28 SING N N 84 SRV C18 H29 SING N N 85 SRV C18 H30 SING N N 86 SRV C19 H31 SING N N 87 SRV C20 H32 SING N N 88 SRV C20 H33 SING N N 89 SRV C21 H34 SING N N 90 SRV C21 H35 SING N N 91 SRV C22 H36 SING N N 92 SRV C22 H37 SING N N 93 SRV C23 H38 SING N N 94 SRV C23 H39 SING N N 95 SRV C24 H40 SING N N 96 SRV C24 H41 SING N N 97 SRV C25 H42 SING N N 98 SRV C25 H43 SING N N 99 SRV C27 H44 SING N N 100 SRV C27 H45 SING N N 101 SRV C28 H46 SING N N 102 SRV C28 H47 SING N N 103 SRV C29 H48 SING N N 104 SRV C29 H49 SING N N 105 SRV C30 H50 SING N N 106 SRV C30 H51 SING N N 107 SRV C31 H52 SING N N 108 SRV C31 H53 SING N N 109 SRV C32 H54 SING N N 110 SRV C32 H55 SING N N 111 SRV C33 H56 SING N N 112 SRV C33 H57 SING N N 113 SRV C34 H58 SING N N 114 SRV C34 H59 SING N N 115 SRV C35 H60 SING N N 116 SRV C35 H61 SING N N 117 SRV C36 H62 SING N N 118 SRV C36 H63 SING N N 119 SRV C37 H64 SING N N 120 SRV C37 H65 SING N N 121 SRV C38 H66 SING N N 122 SRV C38 H67 SING N N 123 SRV C39 H68 SING N N 124 SRV C39 H69 SING N N 125 SRV C40 H70 SING N N 126 SRV C40 H71 SING N N 127 SRV C41 H72 SING N N 128 SRV C41 H73 SING N N 129 SRV C42 H74 SING N N 130 SRV C42 H75 SING N N 131 SRV C42 H76 SING N N 132 SRV C43 H77 SING N N 133 SRV C43 H78 SING N N 134 SRV C43 H79 SING N N 135 SRV C44 H80 SING N N 136 SRV C44 H81 SING N N 137 SRV C45 H82 SING N N 138 SRV C45 H83 SING N N 139 SRV C45 H84 SING N N 140 # # 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 SRV SMILES ACDLabs 12.01 "OC1C(O)C(O)C(OC1C(O)=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)C)OC(=O)CCCCCCCCCCCCCCCC" SRV InChI InChI 1.03 "InChI=1S/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1" SRV InChIKey InChI 1.03 GTQHUJVSZUDBBM-ASILJYLZSA-N SRV SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC" SRV SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O)COC(=O)CCCCCCCC[CH](C)CCCCCCCC" SRV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC" SRV SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)C(=O)O)O)O)O)COC(=O)CCCCCCCCC(C)CCCCCCCC" # # 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 SRV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid" SRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-heptadecanoyloxy-3-[(10~{S})-10-methyloctadecanoyl]oxy-propoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SRV "Create component" 2018-10-18 RCSB SRV "Initial release" 2019-10-02 RCSB ##