data_DGD
# 
_chem_comp.id                                    DGD 
_chem_comp.name                                  "DIGALACTOSYL DIACYL GLYCEROL (DGDG)" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H96 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        949.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DGD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PPR 
_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 
DGD C1A  AC1  C 0 1 N N N 78.291 66.759 20.137 -0.632 1.877  2.148   C1A  DGD 1   
DGD C2A  AC2  C 0 1 N N N 78.705 68.185 20.446 0.243  0.963  2.966   C2A  DGD 2   
DGD C3A  AC3  C 0 1 N N N 78.828 69.049 19.197 0.588  1.641  4.293   C3A  DGD 3   
DGD C4A  AC4  C 0 1 N N N 77.523 69.750 18.877 1.477  0.713  5.124   C4A  DGD 4   
DGD C5A  AC5  C 0 1 N N N 77.758 70.812 17.790 1.822  1.392  6.451   C5A  DGD 5   
DGD C6A  AC6  C 0 1 N N N 76.867 72.004 17.969 2.710  0.464  7.282   C6A  DGD 6   
DGD C7A  AC7  C 0 1 N N N 77.359 72.975 19.008 3.055  1.142  8.610   C7A  DGD 7   
DGD C8A  AC8  C 0 1 N N N 76.178 73.782 19.587 3.944  0.214  9.440   C8A  DGD 8   
DGD C9A  AC9  C 0 1 N N N 76.116 75.282 19.157 4.289  0.892  10.768  C9A  DGD 9   
DGD CAA  AC10 C 0 1 N N N 77.400 76.021 19.421 5.178  -0.035 11.599  CAA  DGD 10  
DGD CBA  AC11 C 0 1 N N N 77.203 77.463 19.944 5.523  0.642  12.926  CBA  DGD 11  
DGD CCA  AC12 C 0 1 N N N 77.799 78.498 18.944 6.412  -0.284 13.757  CCA  DGD 12  
DGD CDA  AC13 C 0 1 N N N 79.040 79.209 19.501 6.757  0.393  15.084  CDA  DGD 13  
DGD CEA  AC14 C 0 1 N N N 78.901 80.763 19.577 7.645  -0.534 15.915  CEA  DGD 14  
DGD CFA  AC15 C 0 1 N N N 78.418 81.382 18.261 7.991  0.143  17.243  CFA  DGD 15  
DGD CGA  AC16 C 0 1 N N N 79.075 82.761 17.993 8.879  -0.784 18.073  CGA  DGD 16  
DGD CHA  AC17 C 0 1 N N N 78.213 83.916 18.535 9.224  -0.106 19.401  CHA  DGD 17  
DGD CIA  AC18 C 0 1 N N N 77.563 84.765 17.443 10.113 -1.034 20.232  CIA  DGD 18  
DGD O1A  AO1  O 0 1 N N N 77.870 66.465 19.002 -0.947 2.960  2.582   O1A  DGD 19  
DGD C1B  BC1  C 0 1 N N N 77.345 65.331 24.157 -1.036 1.394  -3.252  C1B  DGD 20  
DGD C2B  BC2  C 0 1 N N N 76.303 66.265 24.800 0.231  1.101  -4.011  C2B  DGD 21  
DGD C3B  BC3  C 0 1 N N N 76.896 67.624 25.249 -0.051 1.146  -5.514  C3B  DGD 22  
DGD C4B  BC4  C 0 1 N N N 77.205 68.532 24.041 1.236  0.849  -6.284  C4B  DGD 23  
DGD C5B  BC5  C 0 1 N N N 78.052 69.756 24.439 0.953  0.894  -7.787  C5B  DGD 24  
DGD C6B  BC6  C 0 1 N N N 78.108 70.759 23.289 2.241  0.596  -8.558  C6B  DGD 25  
DGD C7B  BC7  C 0 1 N N N 79.470 71.051 22.621 1.958  0.641  -10.061 C7B  DGD 26  
DGD C8B  BC8  C 0 1 N N N 80.807 70.559 23.270 3.246  0.344  -10.832 C8B  DGD 27  
DGD C9B  BC9  C 0 1 N N N 81.647 71.754 23.782 2.963  0.389  -12.335 C9B  DGD 28  
DGD CAB  BC10 C 0 1 N N N 82.675 72.390 22.778 4.251  0.091  -13.105 CAB  DGD 29  
DGD CBB  BC11 C 0 1 N N N 82.389 72.174 21.255 3.968  0.136  -14.608 CBB  DGD 30  
DGD CCB  BC12 C 0 1 N N N 81.493 73.281 20.605 5.255  -0.160 -15.379 CCB  DGD 31  
DGD CDB  BC13 C 0 1 N N N 81.759 74.664 21.199 4.972  -0.115 -16.882 CDB  DGD 32  
DGD CEB  BC14 C 0 1 N N N 80.966 75.692 20.479 6.260  -0.413 -17.652 CEB  DGD 33  
DGD CFB  BC15 C 0 1 N N N 81.821 76.808 19.922 5.977  -0.368 -19.155 CFB  DGD 34  
DGD CGB  BC16 C 0 1 N N N 82.862 76.299 18.996 7.265  -0.665 -19.926 CGB  DGD 35  
DGD CHB  BC17 C 0 1 N N N 84.214 76.621 19.527 6.982  -0.620 -21.429 CHB  DGD 36  
DGD CIB  BC18 C 0 1 N N N 84.882 77.645 18.665 8.270  -0.918 -22.199 CIB  DGD 37  
DGD O1B  BO1  O 0 1 N N N 78.562 65.408 24.453 -2.061 1.616  -3.851  O1B  DGD 38  
DGD O1G  GO1  O 0 1 N N N 78.298 65.923 21.173 -1.061 1.488  0.937   O1G  DGD 39  
DGD C1G  GC1  C 0 1 N N N 77.846 64.576 20.959 -1.904 2.369  0.148   C1G  DGD 40  
DGD C2G  GC2  C 0 1 N N S 77.929 63.904 22.329 -2.249 1.691  -1.178  C2G  DGD 41  
DGD O2G  GO2  O 0 1 N N N 76.966 64.673 23.058 -1.027 1.408  -1.910  O2G  DGD 42  
DGD C3G  GC3  C 0 1 N N N 77.310 62.509 22.197 -2.993 0.382  -0.904  C3G  DGD 43  
DGD O3G  GO3  O 0 1 N N N 77.295 61.922 23.499 -2.163 -0.483 -0.128  O3G  DGD 44  
DGD C1D  DC1  C 0 1 N N R 78.512 61.262 23.813 -2.910 -1.682 0.092   C1D  DGD 45  
DGD C2D  DC2  C 0 1 N N R 78.551 61.164 25.359 -2.071 -2.658 0.919   C2D  DGD 46  
DGD O2D  DO2  O 0 1 N N N 78.766 62.472 25.904 -0.854 -2.948 0.228   O2D  DGD 47  
DGD C3D  DC3  C 0 1 N N S 79.731 60.241 25.771 -2.867 -3.953 1.121   C3D  DGD 48  
DGD O3D  DO3  O 0 1 N N N 79.684 59.977 27.187 -2.162 -4.818 2.014   O3D  DGD 49  
DGD C4D  DC4  C 0 1 N N R 79.644 58.902 24.994 -4.233 -3.600 1.719   C4D  DGD 50  
DGD O4D  DO4  O 0 1 N N N 78.491 58.161 25.409 -4.059 -3.072 3.036   O4D  DGD 51  
DGD C5D  DC5  C 0 1 N N R 79.528 59.198 23.501 -4.909 -2.551 0.833   C5D  DGD 52  
DGD O5D  DO5  O 0 1 N N N 80.611 57.163 22.909 -6.924 -1.242 0.575   O5D  DGD 53  
DGD C6D  DC6  C 0 1 N N N 79.406 57.888 22.733 -6.288 -2.216 1.405   C6D  DGD 54  
DGD O6D  DO6  O 0 1 N N N 78.390 59.976 23.179 -4.113 -1.368 0.791   O6D  DGD 55  
DGD C1E  EC1  C 0 1 N N S 80.576 55.770 22.596 -8.201 -0.973 1.158   C1E  DGD 56  
DGD C2E  EC2  C 0 1 N N R 81.805 55.088 23.225 -8.939 0.065  0.310   C2E  DGD 57  
DGD O2E  EO2  O 0 1 N N N 81.793 55.289 24.651 -9.141 -0.449 -1.007  O2E  DGD 58  
DGD C3E  EC3  C 0 1 N N S 83.078 55.719 22.628 -8.096 1.342  0.238   C3E  DGD 59  
DGD O3E  EO3  O 0 1 N N N 84.220 55.007 23.104 -8.835 2.371  -0.422  O3E  DGD 60  
DGD C4E  EC4  C 0 1 N N R 83.030 55.629 21.088 -7.759 1.787  1.666   C4E  DGD 61  
DGD O4E  EO4  O 0 1 N N N 83.068 54.247 20.684 -8.955 2.180  2.341   O4E  DGD 62  
DGD C5E  EC5  C 0 1 N N R 81.738 56.289 20.570 -7.110 0.619  2.412   C5E  DGD 63  
DGD O6E  EO6  O 0 1 N N N 80.599 55.635 21.189 -8.021 -0.475 2.482   O6E  DGD 64  
DGD C6E  EC6  C 0 1 N N N 81.612 56.078 19.059 -6.739 1.064  3.828   C6E  DGD 65  
DGD O5E  EO5  O 0 1 N N N 80.483 56.763 18.538 -6.127 -0.022 4.524   O5E  DGD 66  
DGD HA21 1HA2 H 0 0 N N N 78.012 68.650 21.186 1.160  0.751  2.417   HA21 DGD 67  
DGD HA22 2HA2 H 0 0 N N N 79.647 68.206 21.040 -0.286 0.031  3.161   HA22 DGD 68  
DGD HA31 1HA3 H 0 0 N N N 79.670 69.774 19.283 -0.329 1.853  4.842   HA31 DGD 69  
DGD HA32 2HA3 H 0 0 N N N 79.198 68.458 18.326 1.118  2.573  4.098   HA32 DGD 70  
DGD HA41 1HA4 H 0 0 N N N 76.718 69.031 18.595 2.394  0.501  4.575   HA41 DGD 71  
DGD HA42 2HA4 H 0 0 N N N 77.043 70.179 19.787 0.946  -0.218 5.319   HA42 DGD 72  
DGD HA51 1HA5 H 0 0 N N N 78.830 71.112 17.742 0.904  1.603  7.001   HA51 DGD 73  
DGD HA52 2HA5 H 0 0 N N N 77.651 70.376 16.769 2.352  2.324  6.256   HA52 DGD 74  
DGD HA61 1HA6 H 0 0 N N N 76.700 72.520 16.995 3.628  0.252  6.733   HA61 DGD 75  
DGD HA62 2HA6 H 0 0 N N N 75.822 71.684 18.192 2.180  -0.468 7.478   HA62 DGD 76  
DGD HA71 1HA7 H 0 0 N N N 77.947 72.466 19.807 2.138  1.354  9.159   HA71 DGD 77  
DGD HA72 2HA7 H 0 0 N N N 78.161 73.639 18.610 3.586  2.074  8.414   HA72 DGD 78  
DGD HA81 1HA8 H 0 0 N N N 75.214 73.275 19.346 4.862  0.002  8.891   HA81 DGD 79  
DGD HA82 2HA8 H 0 0 N N N 76.169 73.702 20.699 3.414  -0.717 9.636   HA82 DGD 80  
DGD HA91 1HA9 H 0 0 N N N 75.813 75.378 18.088 3.372  1.104  11.317  HA91 DGD 81  
DGD HA92 2HA9 H 0 0 N N N 75.252 75.798 19.637 4.819  1.824  10.573  HA92 DGD 82  
DGD HAT1 1HAT H 0 0 N N N 78.050 75.439 20.115 6.095  -0.247 11.050  HAT1 DGD 83  
DGD HAT2 2HAT H 0 0 N N N 78.045 76.019 18.511 4.648  -0.967 11.794  HAT2 DGD 84  
DGD HAE1 1HAE H 0 0 N N N 76.132 77.677 20.171 4.605  0.854  13.475  HAE1 DGD 85  
DGD HAE2 2HAE H 0 0 N N N 77.621 77.591 20.969 6.053  1.575  12.731  HAE2 DGD 86  
DGD HAW1 1HAW H 0 0 N N N 78.017 78.023 17.958 7.329  -0.496 13.208  HAW1 DGD 87  
DGD HAW2 2HAW H 0 0 N N N 77.026 79.234 18.621 5.882  -1.217 13.952  HAW2 DGD 88  
DGD HAH1 1HAH H 0 0 N N N 79.316 78.791 20.497 5.839  0.605  15.633  HAH1 DGD 89  
DGD HAH2 2HAH H 0 0 N N N 79.947 78.925 18.919 7.287  1.325  14.889  HAH2 DGD 90  
DGD HAF1 1HAF H 0 0 N N N 78.242 81.063 20.424 8.563  -0.746 15.366  HAF1 DGD 91  
DGD HAF2 2HAF H 0 0 N N N 79.854 81.233 19.912 7.115  -1.466 16.110  HAF2 DGD 92  
DGD HAN1 1HAN H 0 0 N N N 78.574 80.685 17.404 7.073  0.355  17.792  HAN1 DGD 93  
DGD HAN2 2HAN H 0 0 N N N 77.305 81.450 18.230 8.521  1.075  17.047  HAN2 DGD 94  
DGD HAS1 1HAS H 0 0 N N N 80.112 82.802 18.398 9.797  -0.996 17.524  HAS1 DGD 95  
DGD HAS2 2HAS H 0 0 N N N 79.305 82.898 16.910 8.349  -1.716 18.269  HAS2 DGD 96  
DGD HAV1 1HAV H 0 0 N N N 77.443 83.532 19.244 8.307  0.105  19.950  HAV1 DGD 97  
DGD HAV2 2HAV H 0 0 N N N 78.805 84.556 19.229 9.754  0.826  19.206  HAV2 DGD 98  
DGD HAG1 1HAG H 0 0 N N N 76.938 85.601 17.835 10.359 -0.550 21.177  HAG1 DGD 99  
DGD HAG2 2HAG H 0 0 N N N 78.332 85.148 16.733 9.583  -1.966 20.427  HAG2 DGD 100 
DGD HAG3 3HAG H 0 0 N N N 76.970 84.125 16.748 11.031 -1.245 19.683  HAG3 DGD 101 
DGD HB21 1HB2 H 0 0 N N N 75.433 66.417 24.119 0.985  1.848  -3.761  HB21 DGD 102 
DGD HB22 2HB2 H 0 0 N N N 75.785 65.758 25.648 0.597  0.111  -3.740  HB22 DGD 103 
DGD HB31 1HB3 H 0 0 N N N 76.232 68.135 25.984 -0.805 0.400  -5.764  HB31 DGD 104 
DGD HB32 2HB3 H 0 0 N N N 77.794 67.484 25.894 -0.416 2.136  -5.785  HB32 DGD 105 
DGD HB41 1HB4 H 0 0 N N N 77.687 67.957 23.216 1.990  1.595  -6.034  HB41 DGD 106 
DGD HB42 2HB4 H 0 0 N N N 76.270 68.840 23.517 1.602  -0.141 -6.013  HB42 DGD 107 
DGD HB51 1HB5 H 0 0 N N N 77.687 70.225 25.382 0.199  0.147  -8.038  HB51 DGD 108 
DGD HB52 2HB5 H 0 0 N N N 79.070 69.462 24.784 0.588  1.884  -8.059  HB52 DGD 109 
DGD HB61 1HB6 H 0 0 N N N 77.381 70.446 22.503 2.995  1.343  -8.308  HB61 DGD 110 
DGD HB62 2HB6 H 0 0 N N N 77.659 71.721 23.628 2.606  -0.393 -8.287  HB62 DGD 111 
DGD HB71 1HB7 H 0 0 N N N 79.431 70.668 21.574 1.204  -0.104 -10.311 HB71 DGD 112 
DGD HB72 2HB7 H 0 0 N N N 79.547 72.151 22.459 1.593  1.632  -10.332 HB72 DGD 113 
DGD HB81 1HB8 H 0 0 N N N 80.622 69.810 24.075 4.000  1.090  -10.581 HB81 DGD 114 
DGD HB82 2HB8 H 0 0 N N N 81.390 69.915 22.571 3.611  -0.646 -10.560 HB82 DGD 115 
DGD HB91 1HB9 H 0 0 N N N 80.965 72.547 24.168 2.209  -0.357 -12.585 HB91 DGD 116 
DGD HB92 2HB9 H 0 0 N N N 82.176 71.461 24.718 2.597  1.379  -12.606 HB92 DGD 117 
DGD HBT1 1HBT H 0 0 N N N 82.780 73.479 22.989 5.004  0.838  -12.855 HBT1 DGD 118 
DGD HBT2 2HBT H 0 0 N N N 83.704 72.035 23.020 4.616  -0.898 -12.834 HBT2 DGD 119 
DGD HBE1 1HBE H 0 0 N N N 83.344 72.065 20.690 3.214  -0.609 -14.858 HBE1 DGD 120 
DGD HBE2 2HBE H 0 0 N N N 81.949 71.164 21.080 3.602  1.127  -14.879 HBE2 DGD 121 
DGD HBW1 1HBW H 0 0 N N N 81.605 73.290 19.495 6.009  0.585  -15.128 HBW1 DGD 122 
DGD HBW2 2HBW H 0 0 N N N 80.412 73.015 20.671 5.621  -1.151 -15.107 HBW2 DGD 123 
DGD HBH1 1HBH H 0 0 N N N 81.572 74.688 22.298 4.219  -0.862 -17.132 HBH1 DGD 124 
DGD HBH2 2HBH H 0 0 N N N 82.846 74.909 21.211 4.607  0.874  -17.153 HBH2 DGD 125 
DGD HBF1 1HBF H 0 0 N N N 80.343 75.228 19.678 7.014  0.333  -17.402 HBF1 DGD 126 
DGD HBF2 2HBF H 0 0 N N N 80.154 76.096 21.127 6.626  -1.403 -17.381 HBF2 DGD 127 
DGD HBN1 1HBN H 0 0 N N N 81.196 77.593 19.436 5.223  -1.114 -19.405 HBN1 DGD 128 
DGD HBN2 2HBN H 0 0 N N N 82.269 77.420 20.738 5.612  0.622  -19.427 HBN2 DGD 129 
DGD HBS1 1HBS H 0 0 N N N 82.742 75.209 18.789 8.019  0.080  -19.676 HBS1 DGD 130 
DGD HBS2 2HBS H 0 0 N N N 82.719 76.677 17.957 7.630  -1.656 -19.654 HBS2 DGD 131 
DGD HBV1 1HBV H 0 0 N N N 84.176 76.938 20.595 6.228  -1.367 -21.679 HBV1 DGD 132 
DGD HBV2 2HBV H 0 0 N N N 84.841 75.707 19.648 6.617  0.369  -21.700 HBV2 DGD 133 
DGD HBG1 1HBG H 0 0 N N N 85.895 77.886 19.062 8.068  -0.886 -23.270 HBG1 DGD 134 
DGD HBG2 2HBG H 0 0 N N N 84.920 77.327 17.596 9.024  -0.171 -21.949 HBG2 DGD 135 
DGD HBG3 3HBG H 0 0 N N N 84.254 78.558 18.543 8.635  -1.908 -21.928 HBG3 DGD 136 
DGD HG11 1HG1 H 0 0 N N N 76.839 64.508 20.484 -2.822 2.581  0.697   HG11 DGD 137 
DGD HG12 2HG1 H 0 0 N N N 78.402 64.036 20.157 -1.374 3.301  -0.046  HG12 DGD 138 
DGD HG2  HG2  H 0 1 N N N 78.956 63.843 22.759 -2.882 2.352  -1.770  HG2  DGD 139 
DGD HG31 1HG3 H 0 0 N N N 76.304 62.523 21.714 -3.911 0.594  -0.355  HG31 DGD 140 
DGD HG32 2HG3 H 0 0 N N N 77.826 61.874 21.439 -3.239 -0.100 -1.850  HG32 DGD 141 
DGD HD1  HD1  H 0 1 N N N 79.447 61.763 23.470 -3.156 -2.137 -0.866  HD1  DGD 142 
DGD HD2  HD2  H 0 1 N N N 77.589 60.748 25.742 -1.843 -2.215 1.889   HD2  DGD 143 
DGD HO2D DHO2 H 0 0 N N N 78.789 62.411 26.851 -0.387 -2.108 0.123   HO2D DGD 144 
DGD HD3  HD3  H 0 1 N N N 80.690 60.753 25.526 -3.005 -4.452 0.162   HD3  DGD 145 
DGD HO3D DHO3 H 0 0 N N N 80.405 59.412 27.438 -1.311 -5.014 1.599   HO3D DGD 146 
DGD HD4  HD4  H 0 1 N N N 80.560 58.302 25.201 -4.854 -4.494 1.764   HD4  DGD 147 
DGD HO4D DHO4 H 0 0 N N N 78.437 57.340 24.932 -3.631 -3.763 3.559   HO4D DGD 148 
DGD HD5  HD5  H 0 1 N N N 80.443 59.769 23.221 -5.022 -2.948 -0.175  HD5  DGD 149 
DGD HD61 1HD6 H 0 0 N N N 78.503 57.300 23.022 -6.897 -3.120 1.437   HD61 DGD 150 
DGD HD62 2HD6 H 0 0 N N N 79.147 58.040 21.659 -6.176 -1.817 2.413   HD62 DGD 151 
DGD HE1  HE1  H 0 1 N N N 79.654 55.289 22.999 -8.784 -1.893 1.193   HE1  DGD 152 
DGD HE2  HE2  H 0 1 N N N 81.783 53.994 23.010 -9.903 0.289  0.766   HE2  DGD 153 
DGD HO2E EHO2 H 0 0 N N N 82.551 54.868 25.039 -9.674 -1.250 -0.915  HO2E DGD 154 
DGD HE3  HE3  H 0 1 N N N 83.141 56.789 22.934 -7.176 1.143  -0.309  HE3  DGD 155 
DGD HO3E EHO3 H 0 0 N N N 85.004 55.396 22.736 -9.026 2.050  -1.314  HO3E DGD 156 
DGD HE4  HE4  H 0 1 N N N 83.910 56.161 20.658 -7.066 2.628  1.632   HE4  DGD 157 
DGD HO4E EHO4 H 0 0 N N N 83.038 54.191 19.736 -9.331 2.916  1.839   HO4E DGD 158 
DGD HE5  HE5  H 0 1 N N N 81.768 57.377 20.810 -6.209 0.307  1.883   HE5  DGD 159 
DGD HE61 1HE6 H 0 0 N N N 82.548 56.365 18.525 -6.043 1.901  3.775   HE61 DGD 160 
DGD HE62 2HE6 H 0 0 N N N 81.591 54.994 18.796 -7.640 1.374  4.358   HE62 DGD 161 
DGD HO5E EHO5 H 0 0 N N N 80.404 56.632 17.600 -5.909 0.300  5.410   HO5E DGD 162 
# 
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 
DGD C1A C2A  SING N N 1   
DGD C1A O1A  DOUB N N 2   
DGD C1A O1G  SING N N 3   
DGD C2A C3A  SING N N 4   
DGD C2A HA21 SING N N 5   
DGD C2A HA22 SING N N 6   
DGD C3A C4A  SING N N 7   
DGD C3A HA31 SING N N 8   
DGD C3A HA32 SING N N 9   
DGD C4A C5A  SING N N 10  
DGD C4A HA41 SING N N 11  
DGD C4A HA42 SING N N 12  
DGD C5A C6A  SING N N 13  
DGD C5A HA51 SING N N 14  
DGD C5A HA52 SING N N 15  
DGD C6A C7A  SING N N 16  
DGD C6A HA61 SING N N 17  
DGD C6A HA62 SING N N 18  
DGD C7A C8A  SING N N 19  
DGD C7A HA71 SING N N 20  
DGD C7A HA72 SING N N 21  
DGD C8A C9A  SING N N 22  
DGD C8A HA81 SING N N 23  
DGD C8A HA82 SING N N 24  
DGD C9A CAA  SING N N 25  
DGD C9A HA91 SING N N 26  
DGD C9A HA92 SING N N 27  
DGD CAA CBA  SING N N 28  
DGD CAA HAT1 SING N N 29  
DGD CAA HAT2 SING N N 30  
DGD CBA CCA  SING N N 31  
DGD CBA HAE1 SING N N 32  
DGD CBA HAE2 SING N N 33  
DGD CCA CDA  SING N N 34  
DGD CCA HAW1 SING N N 35  
DGD CCA HAW2 SING N N 36  
DGD CDA CEA  SING N N 37  
DGD CDA HAH1 SING N N 38  
DGD CDA HAH2 SING N N 39  
DGD CEA CFA  SING N N 40  
DGD CEA HAF1 SING N N 41  
DGD CEA HAF2 SING N N 42  
DGD CFA CGA  SING N N 43  
DGD CFA HAN1 SING N N 44  
DGD CFA HAN2 SING N N 45  
DGD CGA CHA  SING N N 46  
DGD CGA HAS1 SING N N 47  
DGD CGA HAS2 SING N N 48  
DGD CHA CIA  SING N N 49  
DGD CHA HAV1 SING N N 50  
DGD CHA HAV2 SING N N 51  
DGD CIA HAG1 SING N N 52  
DGD CIA HAG2 SING N N 53  
DGD CIA HAG3 SING N N 54  
DGD C1B C2B  SING N N 55  
DGD C1B O1B  DOUB N N 56  
DGD C1B O2G  SING N N 57  
DGD C2B C3B  SING N N 58  
DGD C2B HB21 SING N N 59  
DGD C2B HB22 SING N N 60  
DGD C3B C4B  SING N N 61  
DGD C3B HB31 SING N N 62  
DGD C3B HB32 SING N N 63  
DGD C4B C5B  SING N N 64  
DGD C4B HB41 SING N N 65  
DGD C4B HB42 SING N N 66  
DGD C5B C6B  SING N N 67  
DGD C5B HB51 SING N N 68  
DGD C5B HB52 SING N N 69  
DGD C6B C7B  SING N N 70  
DGD C6B HB61 SING N N 71  
DGD C6B HB62 SING N N 72  
DGD C7B C8B  SING N N 73  
DGD C7B HB71 SING N N 74  
DGD C7B HB72 SING N N 75  
DGD C8B C9B  SING N N 76  
DGD C8B HB81 SING N N 77  
DGD C8B HB82 SING N N 78  
DGD C9B CAB  SING N N 79  
DGD C9B HB91 SING N N 80  
DGD C9B HB92 SING N N 81  
DGD CAB CBB  SING N N 82  
DGD CAB HBT1 SING N N 83  
DGD CAB HBT2 SING N N 84  
DGD CBB CCB  SING N N 85  
DGD CBB HBE1 SING N N 86  
DGD CBB HBE2 SING N N 87  
DGD CCB CDB  SING N N 88  
DGD CCB HBW1 SING N N 89  
DGD CCB HBW2 SING N N 90  
DGD CDB CEB  SING N N 91  
DGD CDB HBH1 SING N N 92  
DGD CDB HBH2 SING N N 93  
DGD CEB CFB  SING N N 94  
DGD CEB HBF1 SING N N 95  
DGD CEB HBF2 SING N N 96  
DGD CFB CGB  SING N N 97  
DGD CFB HBN1 SING N N 98  
DGD CFB HBN2 SING N N 99  
DGD CGB CHB  SING N N 100 
DGD CGB HBS1 SING N N 101 
DGD CGB HBS2 SING N N 102 
DGD CHB CIB  SING N N 103 
DGD CHB HBV1 SING N N 104 
DGD CHB HBV2 SING N N 105 
DGD CIB HBG1 SING N N 106 
DGD CIB HBG2 SING N N 107 
DGD CIB HBG3 SING N N 108 
DGD O1G C1G  SING N N 109 
DGD C1G C2G  SING N N 110 
DGD C1G HG11 SING N N 111 
DGD C1G HG12 SING N N 112 
DGD C2G O2G  SING N N 113 
DGD C2G C3G  SING N N 114 
DGD C2G HG2  SING N N 115 
DGD C3G O3G  SING N N 116 
DGD C3G HG31 SING N N 117 
DGD C3G HG32 SING N N 118 
DGD O3G C1D  SING N N 119 
DGD C1D C2D  SING N N 120 
DGD C1D O6D  SING N N 121 
DGD C1D HD1  SING N N 122 
DGD C2D O2D  SING N N 123 
DGD C2D C3D  SING N N 124 
DGD C2D HD2  SING N N 125 
DGD O2D HO2D SING N N 126 
DGD C3D O3D  SING N N 127 
DGD C3D C4D  SING N N 128 
DGD C3D HD3  SING N N 129 
DGD O3D HO3D SING N N 130 
DGD C4D O4D  SING N N 131 
DGD C4D C5D  SING N N 132 
DGD C4D HD4  SING N N 133 
DGD O4D HO4D SING N N 134 
DGD C5D C6D  SING N N 135 
DGD C5D O6D  SING N N 136 
DGD C5D HD5  SING N N 137 
DGD O5D C6D  SING N N 138 
DGD O5D C1E  SING N N 139 
DGD C6D HD61 SING N N 140 
DGD C6D HD62 SING N N 141 
DGD C1E C2E  SING N N 142 
DGD C1E O6E  SING N N 143 
DGD C1E HE1  SING N N 144 
DGD C2E O2E  SING N N 145 
DGD C2E C3E  SING N N 146 
DGD C2E HE2  SING N N 147 
DGD O2E HO2E SING N N 148 
DGD C3E O3E  SING N N 149 
DGD C3E C4E  SING N N 150 
DGD C3E HE3  SING N N 151 
DGD O3E HO3E SING N N 152 
DGD C4E O4E  SING N N 153 
DGD C4E C5E  SING N N 154 
DGD C4E HE4  SING N N 155 
DGD O4E HO4E SING N N 156 
DGD C5E O6E  SING N N 157 
DGD C5E C6E  SING N N 158 
DGD C5E HE5  SING N N 159 
DGD C6E O5E  SING N N 160 
DGD C6E HE61 SING N N 161 
DGD C6E HE62 SING N N 162 
DGD O5E HO5E SING N N 163 
# 
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 
DGD SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCCCCCC 
DGD InChI            InChI                1.02b 
;InChI=1/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
;
DGD InChIKey         InChI                1.02b LDQFLSUQYHBXSX-HXXRYREZBI 
DGD SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC 
DGD SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC 
DGD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC 
DGD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC 
# 
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 
DGD "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl dioctadecanoate"                                                                          
DGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-propyl] octadecanoate" 
# 
