data_SQD
# 
_chem_comp.id                                    SQD 
_chem_comp.name                                  1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H78 O12 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SULFOQUINOVOSYLDIACYLGLYCEROL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        795.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SQD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Q90 
_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 
SQD O6   O6   O 0 1 N N N 69.192 155.770 157.772 2.007   -3.825  -4.611  O6   SQD 1   
SQD C44  C44  C 0 1 N N N 70.345 155.316 157.160 0.985   -4.183  -3.686  C44  SQD 2   
SQD C45  C45  C 0 1 N N S 70.562 156.216 155.940 -0.379  -3.804  -4.250  C45  SQD 3   
SQD C46  C46  C 0 1 N N N 71.469 155.544 154.927 -0.653  -4.514  -5.569  C46  SQD 4   
SQD O47  O47  O 0 1 N N N 69.337 156.494 155.254 -1.388  -4.201  -3.318  O47  SQD 5   
SQD C7   C7   C 0 1 N N N 68.793 157.812 155.352 -1.305  -3.635  -2.079  C7   SQD 6   
SQD O49  O49  O 0 1 N N N 69.253 158.647 156.136 -0.458  -2.833  -1.709  O49  SQD 7   
SQD C8   C8   C 0 1 N N N 67.594 158.158 154.453 -2.426  -4.146  -1.205  C8   SQD 8   
SQD C9   C9   C 0 1 N N N 67.944 157.979 152.975 -2.027  -4.218  0.268   C9   SQD 9   
SQD C10  C10  C 0 1 N N N ?      ?       ?       -0.866  -5.168  0.585   C10  SQD 10  
SQD C11  C11  C 0 1 N N N ?      ?       ?       -0.449  -5.163  2.058   C11  SQD 11  
SQD C12  C12  C 0 1 N N N ?      ?       ?       0.725   -6.114  2.302   C12  SQD 12  
SQD C13  C13  C 0 1 N N N ?      ?       ?       1.240   -6.093  3.744   C13  SQD 13  
SQD C14  C14  C 0 1 N N N ?      ?       ?       2.453   -6.985  4.035   C14  SQD 14  
SQD C15  C15  C 0 1 N N N ?      ?       ?       2.944   -6.902  5.482   C15  SQD 15  
SQD C16  C16  C 0 1 N N N ?      ?       ?       4.177   -7.782  5.701   C16  SQD 16  
SQD C17  C17  C 0 1 N N N ?      ?       ?       4.688   -7.670  7.140   C17  SQD 17  
SQD C18  C18  C 0 1 N N N ?      ?       ?       5.903   -8.571  7.367   C18  SQD 18  
SQD C19  C19  C 0 1 N N N ?      ?       ?       6.439   -8.523  8.802   C19  SQD 19  
SQD C20  C20  C 0 1 N N N ?      ?       ?       7.701   -9.365  9.008   C20  SQD 20  
SQD C21  C21  C 0 1 N N N ?      ?       ?       8.232   -9.317  10.443  C21  SQD 21  
SQD C22  C22  C 0 1 N N N ?      ?       ?       9.503   -10.126 10.650  C22  SQD 22  
SQD O48  O48  O 0 1 N N N 70.887 154.356 154.435 -1.954  -4.143  -6.035  O48  SQD 23  
SQD C23  C23  C 0 1 N N N 70.801 154.266 153.026 -2.341  -4.705  -7.216  C23  SQD 24  
SQD O10  O10  O 0 1 N N N 71.802 154.503 152.360 -1.683  -5.483  -7.895  O10  SQD 25  
SQD C24  C24  C 0 1 N N N 69.498 153.871 152.288 -3.724  -4.224  -7.584  C24  SQD 26  
SQD C25  C25  C 0 1 N N N 69.136 152.970 151.070 -4.202  -4.792  -8.919  C25  SQD 27  
SQD C26  C26  C 0 1 N N N 67.613 152.939 150.749 -5.619  -4.380  -9.336  C26  SQD 28  
SQD C27  C27  C 0 1 N N N 67.185 153.495 149.353 -6.038  -4.911  -10.708 C27  SQD 29  
SQD C28  C28  C 0 1 N N N 66.475 152.434 148.483 -7.451  -4.448  -11.071 C28  SQD 30  
SQD C29  C29  C 0 1 N N N 65.853 153.063 147.210 -7.896  -4.883  -12.471 C29  SQD 31  
SQD C30  C30  C 0 1 N N N 65.767 152.107 146.010 -9.282  -4.398  -12.913 C30  SQD 32  
SQD C31  C31  C 0 1 N N N ?      ?       ?       -9.664  -4.835  -14.329 C31  SQD 33  
SQD C32  C32  C 0 1 N N N ?      ?       ?       -11.038 -4.292  -14.727 C32  SQD 34  
SQD C33  C33  C 0 1 N N N ?      ?       ?       -11.402 -4.700  -16.156 C33  SQD 35  
SQD C34  C34  C 0 1 N N N ?      ?       ?       -12.788 -4.180  -16.545 C34  SQD 36  
SQD C35  C35  C 0 1 N N N ?      ?       ?       -13.218 -4.586  -17.958 C35  SQD 37  
SQD C36  C36  C 0 1 N N N ?      ?       ?       -14.570 -4.001  -18.373 C36  SQD 38  
SQD C37  C37  C 0 1 N N N ?      ?       ?       -14.999 -4.411  -19.785 C37  SQD 39  
SQD C38  C38  C 0 1 N N N ?      ?       ?       -16.327 -3.810  -20.217 C38  SQD 40  
SQD C1   C1   C 0 1 N N N 68.303 154.843 158.390 3.304   -4.125  -4.097  C1   SQD 41  
SQD C2   C2   C 0 1 N N R 66.823 155.300 158.765 4.334   -3.712  -5.148  C2   SQD 42  
SQD O2   O2   O 0 1 N N N 66.665 156.620 158.238 4.165   -4.547  -6.293  O2   SQD 43  
SQD C3   C3   C 0 1 N N S 66.657 155.359 160.251 5.760   -3.860  -4.618  C3   SQD 44  
SQD O3   O3   O 0 1 N N N 65.219 155.689 160.397 6.668   -3.208  -5.507  O3   SQD 45  
SQD C4   C4   C 0 1 N N S 66.994 153.823 160.876 5.907   -3.219  -3.238  C4   SQD 46  
SQD O4   O4   O 0 1 N N N 66.821 153.792 162.256 7.171   -3.576  -2.684  O4   SQD 47  
SQD C5   C5   C 0 1 N N R 68.361 153.447 160.383 4.793   -3.688  -2.299  C5   SQD 48  
SQD C6   C6   C 0 1 N N N 68.682 152.160 160.809 4.849   -2.973  -0.953  C6   SQD 49  
SQD O5   O5   O 0 1 N N N 68.537 153.513 158.886 3.517   -3.412  -2.881  O5   SQD 50  
SQD S    S    S 0 1 N N N 70.206 151.260 160.445 3.552   -3.511  0.105   S    SQD 51  
SQD O7   O7   O 0 1 N N N 70.072 149.781 159.947 3.681   -4.942  0.329   O7   SQD 52  
SQD O8   O8   O 0 1 N N N 70.763 151.389 161.889 4.031   -2.728  1.454   O8   SQD 53  
SQD O9   O9   O 0 1 N N N 70.958 152.147 159.610 2.299   -2.930  -0.347  O9   SQD 54  
SQD H441 1H44 H 0 0 N N N 71.201 155.384 157.848 1.059   -5.259  -3.499  H441 SQD 55  
SQD H442 2H44 H 0 0 N N N 70.253 154.260 156.867 1.189   -3.648  -2.753  H442 SQD 56  
SQD H45  H45  H 0 1 N N N 71.005 157.144 156.329 -0.471  -2.719  -4.370  H45  SQD 57  
SQD H461 1H46 H 0 0 N N N 71.639 156.233 154.087 -0.638  -5.602  -5.445  H461 SQD 58  
SQD H462 2H46 H 0 0 N N N 72.419 155.291 155.420 0.076   -4.223  -6.332  H462 SQD 59  
SQD H81  1H8  H 0 1 N N N 66.756 157.492 154.704 -3.277  -3.467  -1.333  H81  SQD 60  
SQD H82  2H8  H 0 1 N N N 67.321 159.210 154.623 -2.759  -5.128  -1.556  H82  SQD 61  
SQD H91  1H9  H 0 1 N N N 67.596 158.921 152.525 -1.751  -3.214  0.617   H91  SQD 62  
SQD H92  2H9  H 0 1 N N N 68.978 157.626 153.107 -2.905  -4.519  0.853   H92  SQD 63  
SQD H101 1H10 H 0 0 N N N ?      ?       ?       -1.134  -6.188  0.285   H101 SQD 64  
SQD H102 2H10 H 0 0 N N N ?      ?       ?       -0.008  -4.880  -0.035  H102 SQD 65  
SQD H111 1H11 H 0 0 N N N ?      ?       ?       -1.299  -5.467  2.674   H111 SQD 66  
SQD H112 2H11 H 0 0 N N N ?      ?       ?       -0.170  -4.147  2.362   H112 SQD 67  
SQD H121 1H12 H 0 0 N N N ?      ?       ?       0.439   -7.136  2.026   H121 SQD 68  
SQD H122 2H12 H 0 0 N N N ?      ?       ?       1.553   -5.840  1.637   H122 SQD 69  
SQD H131 1H13 H 0 0 N N N ?      ?       ?       0.425   -6.388  4.417   H131 SQD 70  
SQD H132 2H13 H 0 0 N N N ?      ?       ?       1.494   -5.058  4.004   H132 SQD 71  
SQD H141 1H14 H 0 0 N N N ?      ?       ?       2.175   -8.022  3.809   H141 SQD 72  
SQD H142 2H14 H 0 0 N N N ?      ?       ?       3.272   -6.734  3.350   H142 SQD 73  
SQD H151 1H15 H 0 0 N N N ?      ?       ?       2.141   -7.213  6.161   H151 SQD 74  
SQD H152 2H15 H 0 0 N N N ?      ?       ?       3.202   -5.867  5.734   H152 SQD 75  
SQD H161 1H16 H 0 0 N N N ?      ?       ?       4.969   -7.481  5.006   H161 SQD 76  
SQD H162 2H16 H 0 0 N N N ?      ?       ?       3.929   -8.827  5.479   H162 SQD 77  
SQD H171 1H17 H 0 0 N N N ?      ?       ?       4.957   -6.629  7.354   H171 SQD 78  
SQD H172 2H17 H 0 0 N N N ?      ?       ?       3.880   -7.945  7.827   H172 SQD 79  
SQD H181 1H18 H 0 0 N N N ?      ?       ?       5.654   -9.606  7.101   H181 SQD 80  
SQD H182 2H18 H 0 0 N N N ?      ?       ?       6.710   -8.258  6.693   H182 SQD 81  
SQD H191 1H19 H 0 0 N N N ?      ?       ?       6.655   -7.475  9.039   H191 SQD 82  
SQD H192 2H19 H 0 0 N N N ?      ?       ?       5.656   -8.850  9.498   H192 SQD 83  
SQD H201 1H20 H 0 0 N N N ?      ?       ?       7.486   -10.413 8.770   H201 SQD 84  
SQD H202 2H20 H 0 0 N N N ?      ?       ?       8.484   -9.035  8.315   H202 SQD 85  
SQD H211 1H21 H 0 0 N N N ?      ?       ?       7.458   -9.712  11.112  H211 SQD 86  
SQD H212 2H21 H 0 0 N N N ?      ?       ?       8.408   -8.277  10.742  H212 SQD 87  
SQD H221 1H22 H 0 0 N N N ?      ?       ?       9.367   -11.162 10.324  H221 SQD 88  
SQD H222 2H22 H 0 0 N N N ?      ?       ?       9.771   -10.138 11.712  H222 SQD 89  
SQD H223 3H22 H 0 0 N N N ?      ?       ?       10.347  -9.697  10.102  H223 SQD 90  
SQD H241 1H24 H 0 0 N N N 68.926 153.389 153.095 -4.403  -4.529  -6.779  H241 SQD 91  
SQD H242 2H24 H 0 0 N N N 69.386 154.825 151.752 -3.748  -3.129  -7.608  H242 SQD 92  
SQD H251 1H25 H 0 0 N N N 69.664 153.360 150.187 -3.510  -4.481  -9.712  H251 SQD 93  
SQD H252 2H25 H 0 0 N N N 69.435 151.943 151.325 -4.148  -5.887  -8.871  H252 SQD 94  
SQD H261 1H26 H 0 0 N N N 67.292 151.888 150.793 -6.337  -4.719  -8.579  H261 SQD 95  
SQD H262 2H26 H 0 0 N N N 67.141 153.602 151.489 -5.670  -3.284  -9.341  H262 SQD 96  
SQD H271 1H27 H 0 0 N N N 66.493 154.335 149.511 -6.004  -6.004  -10.698 H271 SQD 97  
SQD H272 2H27 H 0 0 N N N 68.097 153.807 148.823 -5.329  -4.569  -11.472 H272 SQD 98  
SQD H281 1H28 H 0 0 N N N 67.211 151.675 148.179 -8.166  -4.815  -10.326 H281 SQD 99  
SQD H282 2H28 H 0 0 N N N 65.665 151.986 149.078 -7.493  -3.353  -11.022 H282 SQD 100 
SQD H291 1H29 H 0 0 N N N 64.831 153.387 147.458 -7.879  -5.978  -12.526 H291 SQD 101 
SQD H292 2H29 H 0 0 N N N 66.512 153.891 146.910 -7.152  -4.527  -13.195 H292 SQD 102 
SQD H301 1H30 H 0 0 N N N 65.812 152.915 145.265 -10.021 -4.792  -12.204 H301 SQD 103 
SQD H302 2H30 H 0 0 N N N 66.014 151.284 146.697 -9.338  -3.306  -12.833 H302 SQD 104 
SQD H311 1H31 H 0 0 N N N ?      ?       ?       -9.668  -5.930  -14.387 H311 SQD 105 
SQD H312 2H31 H 0 0 N N N ?      ?       ?       -8.921  -4.473  -15.048 H312 SQD 106 
SQD H321 1H32 H 0 0 N N N ?      ?       ?       -11.035 -3.198  -14.646 H321 SQD 107 
SQD H322 2H32 H 0 0 N N N ?      ?       ?       -11.799 -4.666  -14.031 H322 SQD 108 
SQD H331 1H33 H 0 0 N N N ?      ?       ?       -10.653 -4.304  -16.853 H331 SQD 109 
SQD H332 2H33 H 0 0 N N N ?      ?       ?       -11.373 -5.792  -16.233 H332 SQD 110 
SQD H341 1H34 H 0 0 N N N ?      ?       ?       -13.532 -4.528  -15.818 H341 SQD 111 
SQD H342 2H34 H 0 0 N N N ?      ?       ?       -12.784 -3.084  -16.493 H342 SQD 112 
SQD H351 1H35 H 0 0 N N N ?      ?       ?       -12.442 -4.242  -18.651 H351 SQD 113 
SQD H352 2H35 H 0 0 N N N ?      ?       ?       -13.248 -5.680  -18.033 H352 SQD 114 
SQD H361 1H36 H 0 0 N N N ?      ?       ?       -15.347 -4.343  -17.679 H361 SQD 115 
SQD H362 2H36 H 0 0 N N N ?      ?       ?       -14.539 -2.907  -18.301 H362 SQD 116 
SQD H371 1H37 H 0 0 N N N ?      ?       ?       -15.087 -5.503  -19.815 H371 SQD 117 
SQD H372 2H37 H 0 0 N N N ?      ?       ?       -14.221 -4.136  -20.506 H372 SQD 118 
SQD H381 1H38 H 0 0 N N N ?      ?       ?       -17.116 -4.037  -19.493 H381 SQD 119 
SQD H382 2H38 H 0 0 N N N ?      ?       ?       -16.628 -4.222  -21.186 H382 SQD 120 
SQD H383 3H38 H 0 0 N N N ?      ?       ?       -16.260 -2.723  -20.328 H383 SQD 121 
SQD H1   H1   H 0 1 N N N 69.068 154.775 157.602 3.329   -5.205  -3.907  H1   SQD 122 
SQD H2   H2   H 0 1 N N N 66.084 154.594 158.358 4.157   -2.681  -5.478  H2   SQD 123 
SQD HO2  HO2  H 0 1 N N N 66.630 157.245 158.953 4.242   -5.461  -5.979  HO2  SQD 124 
SQD H3   H3   H 0 1 N N N 67.310 156.076 160.771 6.060   -4.914  -4.592  H3   SQD 125 
SQD HO3  HO3  H 0 1 N N N 65.002 155.760 161.319 7.505   -3.693  -5.446  HO3  SQD 126 
SQD H4   H4   H 0 1 N N N 66.287 153.058 160.522 5.890   -2.127  -3.338  H4   SQD 127 
SQD HO4  HO4  H 0 1 N N N 67.670 153.785 162.682 7.001   -4.283  -2.042  HO4  SQD 128 
SQD H5   H5   H 0 1 N N N 69.037 154.202 160.812 4.877   -4.765  -2.103  H5   SQD 129 
SQD H61  1H6  H 0 1 N N N 68.664 152.227 161.907 4.740   -1.899  -1.091  H61  SQD 130 
SQD H62  2H6  H 0 1 N N N 67.963 151.574 160.218 5.793   -3.183  -0.453  H62  SQD 131 
SQD HO8  HO8  H 0 1 N N N 71.712 151.415 161.862 4.843   -3.087  1.884   HO8  SQD 132 
# 
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 
SQD O6  C44  SING N N 1   
SQD O6  C1   SING N N 2   
SQD C44 C45  SING N N 3   
SQD C44 H441 SING N N 4   
SQD C44 H442 SING N N 5   
SQD C45 C46  SING N N 6   
SQD C45 O47  SING N N 7   
SQD C45 H45  SING N N 8   
SQD C46 O48  SING N N 9   
SQD C46 H461 SING N N 10  
SQD C46 H462 SING N N 11  
SQD O47 C7   SING N N 12  
SQD C7  O49  DOUB N N 13  
SQD C7  C8   SING N N 14  
SQD C8  C9   SING N N 15  
SQD C8  H81  SING N N 16  
SQD C8  H82  SING N N 17  
SQD C9  C10  SING N N 18  
SQD C9  H91  SING N N 19  
SQD C9  H92  SING N N 20  
SQD C10 C11  SING N N 21  
SQD C10 H101 SING N N 22  
SQD C10 H102 SING N N 23  
SQD C11 C12  SING N N 24  
SQD C11 H111 SING N N 25  
SQD C11 H112 SING N N 26  
SQD C12 C13  SING N N 27  
SQD C12 H121 SING N N 28  
SQD C12 H122 SING N N 29  
SQD C13 C14  SING N N 30  
SQD C13 H131 SING N N 31  
SQD C13 H132 SING N N 32  
SQD C14 C15  SING N N 33  
SQD C14 H141 SING N N 34  
SQD C14 H142 SING N N 35  
SQD C15 C16  SING N N 36  
SQD C15 H151 SING N N 37  
SQD C15 H152 SING N N 38  
SQD C16 C17  SING N N 39  
SQD C16 H161 SING N N 40  
SQD C16 H162 SING N N 41  
SQD C17 C18  SING N N 42  
SQD C17 H171 SING N N 43  
SQD C17 H172 SING N N 44  
SQD C18 C19  SING N N 45  
SQD C18 H181 SING N N 46  
SQD C18 H182 SING N N 47  
SQD C19 C20  SING N N 48  
SQD C19 H191 SING N N 49  
SQD C19 H192 SING N N 50  
SQD C20 C21  SING N N 51  
SQD C20 H201 SING N N 52  
SQD C20 H202 SING N N 53  
SQD C21 C22  SING N N 54  
SQD C21 H211 SING N N 55  
SQD C21 H212 SING N N 56  
SQD C22 H221 SING N N 57  
SQD C22 H222 SING N N 58  
SQD C22 H223 SING N N 59  
SQD O48 C23  SING N N 60  
SQD C23 O10  DOUB N N 61  
SQD C23 C24  SING N N 62  
SQD C24 C25  SING N N 63  
SQD C24 H241 SING N N 64  
SQD C24 H242 SING N N 65  
SQD C25 C26  SING N N 66  
SQD C25 H251 SING N N 67  
SQD C25 H252 SING N N 68  
SQD C26 C27  SING N N 69  
SQD C26 H261 SING N N 70  
SQD C26 H262 SING N N 71  
SQD C27 C28  SING N N 72  
SQD C27 H271 SING N N 73  
SQD C27 H272 SING N N 74  
SQD C28 C29  SING N N 75  
SQD C28 H281 SING N N 76  
SQD C28 H282 SING N N 77  
SQD C29 C30  SING N N 78  
SQD C29 H291 SING N N 79  
SQD C29 H292 SING N N 80  
SQD C30 C31  SING N N 81  
SQD C30 H301 SING N N 82  
SQD C30 H302 SING N N 83  
SQD C31 C32  SING N N 84  
SQD C31 H311 SING N N 85  
SQD C31 H312 SING N N 86  
SQD C32 C33  SING N N 87  
SQD C32 H321 SING N N 88  
SQD C32 H322 SING N N 89  
SQD C33 C34  SING N N 90  
SQD C33 H331 SING N N 91  
SQD C33 H332 SING N N 92  
SQD C34 C35  SING N N 93  
SQD C34 H341 SING N N 94  
SQD C34 H342 SING N N 95  
SQD C35 C36  SING N N 96  
SQD C35 H351 SING N N 97  
SQD C35 H352 SING N N 98  
SQD C36 C37  SING N N 99  
SQD C36 H361 SING N N 100 
SQD C36 H362 SING N N 101 
SQD C37 C38  SING N N 102 
SQD C37 H371 SING N N 103 
SQD C37 H372 SING N N 104 
SQD C38 H381 SING N N 105 
SQD C38 H382 SING N N 106 
SQD C38 H383 SING N N 107 
SQD C1  C2   SING N N 108 
SQD C1  O5   SING N N 109 
SQD C1  H1   SING N N 110 
SQD C2  O2   SING N N 111 
SQD C2  C3   SING N N 112 
SQD C2  H2   SING N N 113 
SQD O2  HO2  SING N N 114 
SQD C3  O3   SING N N 115 
SQD C3  C4   SING N N 116 
SQD C3  H3   SING N N 117 
SQD O3  HO3  SING N N 118 
SQD C4  O4   SING N N 119 
SQD C4  C5   SING N N 120 
SQD C4  H4   SING N N 121 
SQD O4  HO4  SING N N 122 
SQD C5  C6   SING N N 123 
SQD C5  O5   SING N N 124 
SQD C5  H5   SING N N 125 
SQD C6  S    SING N N 126 
SQD C6  H61  SING N N 127 
SQD C6  H62  SING N N 128 
SQD S   O7   DOUB N N 129 
SQD S   O8   SING N N 130 
SQD S   O9   DOUB N N 131 
SQD O8  HO8  SING N N 132 
# 
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 
SQD SMILES           ACDLabs              10.04 O=S(=O)(O)CC1OC(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O 
SQD InChI            InChI                1.02b 
;InChI=1/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1/f/h47H
;
SQD InChIKey         InChI                1.02b RVUUQPKXGDTQPG-UXXNNNCDDV 
SQD SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC 
SQD SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC 
SQD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC 
SQD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC 
# 
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 
SQD "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2,3-bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside"                            
SQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-oxan-2-yl]methanesulfonic acid" 
# 
