data_IGC
# 
_chem_comp.id                                    IGC 
_chem_comp.name                                  N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-HYDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H81 N O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ISOGLOBOTRIHEXOSYLCERAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-22 
_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                        912.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IGC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
IGC C1   C1   C 0 1 N N N 11.384  2.888  29.562 21.182  3.424   -1.747 C1   IGC 1   
IGC C2   C2   C 0 1 N N N 10.620  3.730  30.594 19.776  3.823   -1.295 C2   IGC 2   
IGC C3   C3   C 0 1 N N N 10.845  5.237  30.405 18.919  2.567   -1.124 C3   IGC 3   
IGC C4   C4   C 0 1 N N N 9.698   6.028  31.015 17.513  2.967   -0.673 C4   IGC 4   
IGC C5   C5   C 0 1 N N N 10.139  7.448  31.366 16.655  1.711   -0.502 C5   IGC 5   
IGC C6   C6   C 0 1 N N N 8.975   8.280  31.909 15.249  2.111   -0.050 C6   IGC 6   
IGC C7   C7   C 0 1 N N N 8.347   7.676  33.179 14.392  0.855   0.120  C7   IGC 7   
IGC C8   C8   C 0 1 N N N 7.273   8.569  33.800 12.986  1.254   0.572  C8   IGC 8   
IGC C9   C9   C 0 1 N N N 7.238   8.389  35.324 12.129  -0.002  0.742  C9   IGC 9   
IGC C10  C10  C 0 1 N N N 5.805   8.362  35.842 10.723  0.398   1.194  C10  IGC 10  
IGC C11  C11  C 0 1 N N N 5.699   7.707  37.229 9.866   -0.858  1.365  C11  IGC 11  
IGC C12  C12  C 0 1 N N N 4.718   6.534  37.229 8.460   -0.458  1.816  C12  IGC 12  
IGC C13  C13  C 0 1 N N N 3.764   6.586  38.446 7.603   -1.714  1.987  C13  IGC 13  
IGC C14  C14  C 0 1 N N N 3.244   5.323  38.783 6.218   -1.321  2.432  C14  IGC 14  
IGC C15  C15  C 0 1 N N N 2.076   5.187  39.548 5.173   -1.714  1.747  C15  IGC 15  
IGC C16  C16  C 0 1 N N R 1.526   3.801  39.903 3.788   -1.321  2.192  C16  IGC 16  
IGC O1   O1   O 0 1 N N N 2.669   2.965  39.903 3.881   -0.431  3.306  O1   IGC 17  
IGC C17  C17  C 0 1 N N S 0.810   3.687  41.296 3.062   -0.622  1.041  C17  IGC 18  
IGC C18  C18  C 0 1 N N N -0.350  2.642  41.355 1.656   -0.222  1.492  C18  IGC 19  
IGC O2   O2   O 0 1 N N N -1.539  2.892  40.568 1.020   0.532   0.459  O2   IGC 20  
IGC C19  C19  C 0 1 N N R -2.742  2.077  40.900 -0.306  0.957   0.781  C19  IGC 21  
IGC O3   O3   O 0 1 N N N -2.613  0.664  40.481 -1.153  -0.186  0.919  O3   IGC 22  
IGC C20  C20  C 0 1 N N R -3.857  -0.158 40.634 -2.503  0.126   1.268  C20  IGC 23  
IGC C21  C21  C 0 1 N N N -3.625  -1.659 40.378 -3.304  -1.168  1.415  C21  IGC 24  
IGC O4   O4   O 0 1 N N N -2.287  -1.883 39.932 -2.794  -1.922  2.517  O4   IGC 25  
IGC C22  C22  C 0 1 N N S -5.008  0.374  39.734 -3.126  0.990   0.169  C22  IGC 26  
IGC O5   O5   O 0 1 N N N -6.169  -0.545 39.655 -4.457  1.352   0.543  O5   IGC 27  
IGC C23  C23  C 0 1 N N S -7.460  0.096  39.365 -5.341  1.538   -0.564 C23  IGC 28  
IGC O6   O6   O 0 1 N N N -8.294  0.189  40.597 -4.905  2.656   -1.341 O6   IGC 29  
IGC C24  C24  C 0 1 N N R -9.451  1.093  40.419 -5.709  2.915   -2.493 C24  IGC 30  
IGC C25  C25  C 0 1 N N N -10.238 1.318  41.733 -5.134  4.109   -3.258 C25  IGC 31  
IGC O7   O7   O 0 1 N N N -9.334  1.362  42.841 -3.842  3.772   -3.767 O7   IGC 32  
IGC C26  C26  C 0 1 N N S -10.372 0.553  39.295 -7.141  3.232   -2.053 C26  IGC 33  
IGC O8   O8   O 0 1 N N N -11.028 -0.654 39.734 -7.143  4.414   -1.250 O8   IGC 34  
IGC C27  C27  C 0 1 N N S -9.576  0.318  37.975 -7.688  2.057   -1.237 C27  IGC 35  
IGC O9   O9   O 0 1 N N N -10.382 -0.323 36.967 -8.997  2.375   -0.761 O9   IGC 36  
IGC C28  C28  C 0 1 N N N ?       ?      ?      -9.849  1.239   -0.603 C28  IGC 37  
IGC O10  O10  O 0 1 N N N ?       ?      ?      -9.393  0.449   0.497  O10  IGC 38  
IGC C29  C29  C 0 1 N N N ?       ?      ?      -10.164 -0.732  0.727  C29  IGC 39  
IGC C30  C30  C 0 1 N N N ?       ?      ?      -9.569  -1.508  1.904  C30  IGC 40  
IGC O11  O11  O 0 1 N N N ?       ?      ?      -8.262  -1.972  1.557  O11  IGC 41  
IGC C31  C31  C 0 1 N N N ?       ?      ?      -11.608 -0.342  1.051  C31  IGC 42  
IGC O12  O12  O 0 1 N N N ?       ?      ?      -11.636 0.433   2.252  O12  IGC 43  
IGC C32  C32  C 0 1 N N N ?       ?      ?      -12.177 0.486   -0.105 C32  IGC 44  
IGC O13  O13  O 0 1 N N N ?       ?      ?      -13.500 0.917   0.220  O13  IGC 45  
IGC C33  C33  C 0 1 N N N ?       ?      ?      -11.281 1.708   -0.333 C33  IGC 46  
IGC O14  O14  O 0 1 N N N ?       ?      ?      -11.300 2.537   0.831  O14  IGC 47  
IGC C34  C34  C 0 1 N N R -8.262  -0.480 38.168 -6.758  1.800   -0.047 C34  IGC 48  
IGC O15  O15  O 0 1 N N N -7.487  -0.414 36.961 -7.219  0.660   0.680  O15  IGC 49  
IGC C35  C35  C 0 1 N N R -5.266  1.782  40.308 -2.283  2.257   -0.014 C35  IGC 50  
IGC O16  O16  O 0 1 N N N -6.328  2.416  39.585 -2.815  3.034   -1.088 O16  IGC 51  
IGC C36  C36  C 0 1 N N R -4.016  2.688  40.241 -0.841  1.855   -0.338 C36  IGC 52  
IGC O17  O17  O 0 1 N N N -4.361  3.956  40.815 -0.030  3.027   -0.439 O17  IGC 53  
IGC N1   N1   N 0 1 N N N 0.387   5.008  41.828 2.967   -1.533  -0.102 N1   IGC 54  
IGC C37  C37  C 0 1 N N N 0.591   5.381  43.096 2.320   -2.708  0.025  C37  IGC 55  
IGC O18  O18  O 0 1 N N N 1.141   4.671  43.947 1.816   -3.011  1.086  O18  IGC 56  
IGC C38  C38  C 0 1 N N N 0.083   6.796  43.456 2.222   -3.646  -1.151 C38  IGC 57  
IGC C39  C39  C 0 1 N N N 1.197   7.689  44.038 1.443   -4.898  -0.741 C39  IGC 58  
IGC C40  C40  C 0 1 N N N 2.040   8.364  42.954 1.344   -5.850  -1.935 C40  IGC 59  
IGC C41  C41  C 0 1 N N N 3.271   9.036  43.569 0.565   -7.101  -1.526 C41  IGC 60  
IGC C42  C42  C 0 1 N N N 4.272   9.484  42.479 0.465   -8.054  -2.719 C42  IGC 61  
IGC C43  C43  C 0 1 N N N 5.110   10.699 42.911 -0.314  -9.305  -2.310 C43  IGC 62  
IGC C44  C44  C 0 1 N N N 6.475   10.331 43.513 -0.413  -10.257 -3.503 C44  IGC 63  
IGC H11A H11A H 0 0 N N N 11.567  3.490  28.660 21.792  4.319   -1.868 H11A IGC 64  
IGC H12A H12A H 0 0 N N N 12.345  2.568  29.990 21.634  2.774   -0.997 H12A IGC 65  
IGC H13A H13A H 0 0 N N N 10.787  2.003  29.297 21.121  2.894   -2.697 H13A IGC 66  
IGC H21  H21  H 0 1 N N N 9.545   3.522  30.487 19.836  4.353   -0.344 H21  IGC 67  
IGC H22A H22A H 0 0 N N N 10.992  3.457  31.592 19.324  4.473   -2.045 H22A IGC 68  
IGC H31A H31A H 0 0 N N N 11.785  5.526  30.899 18.858  2.037   -2.075 H31A IGC 69  
IGC H32A H32A H 0 0 N N N 10.896  5.457  29.328 19.371  1.918   -0.375 H32A IGC 70  
IGC H41  H41  H 0 1 N N N 8.873   6.079  30.289 17.573  3.497   0.278  H41  IGC 71  
IGC H42  H42  H 0 1 N N N 9.373   5.523  31.937 17.061  3.616   -1.422 H42  IGC 72  
IGC H51  H51  H 0 1 N N N 10.925  7.395  32.134 16.595  1.181   -1.453 H51  IGC 73  
IGC H52  H52  H 0 1 N N N 10.511  7.931  30.450 17.107  1.062   0.248  H52  IGC 74  
IGC H61  H61  H 0 1 N N N 9.352   9.284  32.153 15.310  2.641   0.900  H61  IGC 75  
IGC H62  H62  H 0 1 N N N 8.195   8.306  31.133 14.797  2.760   -0.800 H62  IGC 76  
IGC H71  H71  H 0 1 N N N 7.884   6.715  32.911 14.332  0.325   -0.830 H71  IGC 77  
IGC H72  H72  H 0 1 N N N 9.150   7.561  33.922 14.844  0.205   0.870  H72  IGC 78  
IGC H81  H81  H 0 1 N N N 7.499   9.620  33.566 13.047  1.784   1.523  H81  IGC 79  
IGC H82  H82  H 0 1 N N N 6.293   8.288  33.386 12.534  1.903   -0.178 H82  IGC 80  
IGC H91  H91  H 0 1 N N N 7.728   7.439  35.582 12.068  -0.532  -0.208 H91  IGC 81  
IGC H92  H92  H 0 1 N N N 7.762   9.238  35.788 12.581  -0.651  1.492  H92  IGC 82  
IGC H101 H101 H 0 0 N N N 5.440   9.397  35.915 10.784  0.928   2.145  H101 IGC 83  
IGC H102 H102 H 0 0 N N N 5.203   7.767  35.140 10.271  1.047   0.444  H102 IGC 84  
IGC H111 H111 H 0 0 N N N 6.693   7.336  37.521 9.805   -1.388  0.414  H111 IGC 85  
IGC H112 H112 H 0 0 N N N 5.331   8.463  37.938 10.318  -1.507  2.114  H112 IGC 86  
IGC H121 H121 H 0 0 N N N 4.118   6.575  36.308 8.521   0.072   2.767  H121 IGC 87  
IGC H122 H122 H 0 0 N N N 5.297   5.601  37.286 8.008   0.191   1.066  H122 IGC 88  
IGC H131 H131 H 0 0 N N N 4.324   6.973  39.310 7.542   -2.244  1.036  H131 IGC 89  
IGC H132 H132 H 0 0 N N N 2.917   7.235  38.179 8.055   -2.364  2.737  H132 IGC 90  
IGC H14  H14  H 0 1 N N N 3.757   4.435  38.444 6.087   -0.715  3.316  H14  IGC 91  
IGC H15  H15  H 0 1 N N N 1.558   6.070  39.891 5.304   -2.320  0.862  H15  IGC 92  
IGC H16  H16  H 0 1 N N N 0.742   3.535  39.179 3.233   -2.212  2.483  H16  IGC 93  
IGC HO1  HO1  H 0 1 N N N 2.925   2.778  39.007 4.363   0.385   3.119  HO1  IGC 94  
IGC H17  H17  H 0 1 N N N 1.587   3.288  41.964 3.617   0.270   0.749  H17  IGC 95  
IGC H181 H181 H 0 0 N N N 0.067   1.688  41.001 1.072   -1.119  1.699  H181 IGC 96  
IGC H182 H182 H 0 0 N N N -0.697  2.672  42.398 1.723   0.384   2.396  H182 IGC 97  
IGC H19  H19  H 0 1 N N N -2.833  2.096  41.996 -0.292  1.514   1.718  H19  IGC 98  
IGC H20  H20  H 0 1 N N N -4.156  -0.054 41.687 -2.517  0.672   2.212  H20  IGC 99  
IGC H211 H211 H 0 0 N N N -3.793  -2.216 41.312 -4.352  -0.929  1.594  H211 IGC 100 
IGC H212 H212 H 0 0 N N N -4.324  -2.003 39.602 -3.217  -1.756  0.501  H212 IGC 101 
IGC HO4  HO4  H 0 1 N N N -2.273  -1.933 38.983 -3.256  -2.758  2.669  HO4  IGC 102 
IGC H22  H22  H 0 1 N N N -4.758  0.432  38.664 -3.149  0.430   -0.766 H22  IGC 103 
IGC H23  H23  H 0 1 N N N -7.191  1.106  39.023 -5.340  0.642   -1.185 H23  IGC 104 
IGC H24  H24  H 0 1 N N N -9.063  2.079  40.123 -5.713  2.037   -3.139 H24  IGC 105 
IGC H251 H251 H 0 0 N N N -10.785 2.270  41.671 -5.796  4.363   -4.086 H251 IGC 106 
IGC H252 H252 H 0 0 N N N -10.947 0.490  41.877 -5.048  4.964   -2.587 H252 IGC 107 
IGC HO7  HO7  H 0 1 N N N -8.440  1.372  42.520 -3.417  4.484   -4.264 HO7  IGC 108 
IGC H26  H26  H 0 1 N N N -11.141 1.309  39.079 -7.766  3.388   -2.933 H26  IGC 109 
IGC HO8  HO8  H 0 1 N N N -11.172 -1.225 38.989 -6.804  5.198   -1.703 HO8  IGC 110 
IGC H27  H27  H 0 1 N N N -9.299  1.327  37.636 -7.734  1.167   -1.865 H27  IGC 111 
IGC H28  H28  H 0 1 N N N ?       ?      ?      -9.829  0.640   -1.514 H28  IGC 112 
IGC H29  H29  H 0 1 N N N ?       ?      ?      -10.148 -1.357  -0.166 H29  IGC 113 
IGC H301 H301 H 0 0 N N N ?       ?      ?      -9.504  -0.855  2.774  H301 IGC 114 
IGC H302 H302 H 0 0 N N N ?       ?      ?      -10.207 -2.361  2.136  H302 IGC 115 
IGC H11  H11  H 0 1 N N N ?       ?      ?      -7.824  -2.473  2.258  H11  IGC 116 
IGC H31  H31  H 0 1 N N N ?       ?      ?      -12.208 -1.242  1.185  H31  IGC 117 
IGC H12  H12  H 0 1 N N N ?       ?      ?      -12.522 0.716   2.517  H12  IGC 118 
IGC H32  H32  H 0 1 N N N ?       ?      ?      -12.203 -0.121  -1.010 H32  IGC 119 
IGC H13  H13  H 0 1 N N N ?       ?      ?      -13.922 1.448   -0.469 H13  IGC 120 
IGC H33  H33  H 0 1 N N N ?       ?      ?      -11.647 2.274   -1.190 H33  IGC 121 
IGC H1   H1   H 0 1 N N N ?       ?      ?      -10.750 3.329   0.759  H1   IGC 122 
IGC H34  H34  H 0 1 N N N -8.497  -1.532 38.387 -6.752  2.672   0.606  H34  IGC 123 
IGC H2   H2   H 0 1 N N N -8.069  -0.399 36.211 -6.673  0.435   1.446  H2   IGC 124 
IGC H35  H35  H 0 1 N N N -5.536  1.649  41.366 -2.302  2.843   0.905  H35  IGC 125 
IGC H3   H3   H 0 1 N N N -7.067  2.556  40.165 -2.329  3.852   -1.260 H3   IGC 126 
IGC H36  H36  H 0 1 N N N -3.733  2.803  39.184 -0.817  1.312   -1.283 H36  IGC 127 
IGC H4   H4   H 0 1 N N N -4.437  3.867  41.758 0.899   2.846   -0.638 H4   IGC 128 
IGC HN1  HN1  H 0 1 N N N -0.071  5.647  41.210 3.370   -1.291  -0.951 HN1  IGC 129 
IGC H381 H381 H 0 0 N N N -0.304  7.271  42.543 1.705   -3.148  -1.970 H381 IGC 130 
IGC H382 H382 H 0 0 N N N -0.699  6.689  44.223 3.224   -3.931  -1.472 H382 IGC 131 
IGC H391 H391 H 0 0 N N N 0.729   8.472  44.652 1.960   -5.396  0.079  H391 IGC 132 
IGC H392 H392 H 0 0 N N N 1.866   7.046  44.629 0.441   -4.613  -0.419 H392 IGC 133 
IGC H401 H401 H 0 0 N N N 2.369   7.605  42.229 0.826   -5.352  -2.755 H401 IGC 134 
IGC H402 H402 H 0 0 N N N 1.429   9.130  42.455 2.345   -6.135  -2.257 H402 IGC 135 
IGC H411 H411 H 0 0 N N N 2.946   9.920  44.138 1.082   -7.600  -0.706 H411 IGC 136 
IGC H412 H412 H 0 0 N N N 3.773   8.309  44.224 -0.437  -6.817  -1.204 H412 IGC 137 
IGC H421 H421 H 0 0 N N N 4.955   8.648  42.268 -0.052  -7.556  -3.539 H421 IGC 138 
IGC H422 H422 H 0 0 N N N 3.692   9.775  41.591 1.467   -8.338  -3.041 H422 IGC 139 
IGC H431 H431 H 0 0 N N N 5.287   11.324 42.023 0.204   -9.803  -1.490 H431 IGC 140 
IGC H432 H432 H 0 0 N N N 4.542   11.219 43.696 -1.315  -9.020  -1.988 H432 IGC 141 
IGC H441 H441 H 0 0 N N N 7.220   10.243 42.708 -0.930  -9.759  -4.323 H441 IGC 142 
IGC H442 H442 H 0 0 N N N 6.788   11.115 44.218 0.589   -10.542 -3.825 H442 IGC 143 
IGC H443 H443 H 0 0 N N N 6.394   9.371  44.044 -0.968  -11.149 -3.212 H443 IGC 144 
# 
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 
IGC C1  C2   SING N N 1   
IGC C1  H11A SING N N 2   
IGC C1  H12A SING N N 3   
IGC C1  H13A SING N N 4   
IGC C2  C3   SING N N 5   
IGC C2  H21  SING N N 6   
IGC C2  H22A SING N N 7   
IGC C3  C4   SING N N 8   
IGC C3  H31A SING N N 9   
IGC C3  H32A SING N N 10  
IGC C4  C5   SING N N 11  
IGC C4  H41  SING N N 12  
IGC C4  H42  SING N N 13  
IGC C5  C6   SING N N 14  
IGC C5  H51  SING N N 15  
IGC C5  H52  SING N N 16  
IGC C6  C7   SING N N 17  
IGC C6  H61  SING N N 18  
IGC C6  H62  SING N N 19  
IGC C7  C8   SING N N 20  
IGC C7  H71  SING N N 21  
IGC C7  H72  SING N N 22  
IGC C8  C9   SING N N 23  
IGC C8  H81  SING N N 24  
IGC C8  H82  SING N N 25  
IGC C9  C10  SING N N 26  
IGC C9  H91  SING N N 27  
IGC C9  H92  SING N N 28  
IGC C10 C11  SING N N 29  
IGC C10 H101 SING N N 30  
IGC C10 H102 SING N N 31  
IGC C11 C12  SING N N 32  
IGC C11 H111 SING N N 33  
IGC C11 H112 SING N N 34  
IGC C12 C13  SING N N 35  
IGC C12 H121 SING N N 36  
IGC C12 H122 SING N N 37  
IGC C13 C14  SING N N 38  
IGC C13 H131 SING N N 39  
IGC C13 H132 SING N N 40  
IGC C14 C15  DOUB N E 41  
IGC C14 H14  SING N N 42  
IGC C15 C16  SING N N 43  
IGC C15 H15  SING N N 44  
IGC C16 O1   SING N N 45  
IGC C16 C17  SING N N 46  
IGC C16 H16  SING N N 47  
IGC O1  HO1  SING N N 48  
IGC C17 C18  SING N N 49  
IGC C17 N1   SING N N 50  
IGC C17 H17  SING N N 51  
IGC C18 O2   SING N N 52  
IGC C18 H181 SING N N 53  
IGC C18 H182 SING N N 54  
IGC O2  C19  SING N N 55  
IGC C19 O3   SING N N 56  
IGC C19 C36  SING N N 57  
IGC C19 H19  SING N N 58  
IGC O3  C20  SING N N 59  
IGC C20 C21  SING N N 60  
IGC C20 C22  SING N N 61  
IGC C20 H20  SING N N 62  
IGC C21 O4   SING N N 63  
IGC C21 H211 SING N N 64  
IGC C21 H212 SING N N 65  
IGC O4  HO4  SING N N 66  
IGC C22 O5   SING N N 67  
IGC C22 C35  SING N N 68  
IGC C22 H22  SING N N 69  
IGC O5  C23  SING N N 70  
IGC C23 O6   SING N N 71  
IGC C23 C34  SING N N 72  
IGC C23 H23  SING N N 73  
IGC O6  C24  SING N N 74  
IGC C24 C25  SING N N 75  
IGC C24 C26  SING N N 76  
IGC C24 H24  SING N N 77  
IGC C25 O7   SING N N 78  
IGC C25 H251 SING N N 79  
IGC C25 H252 SING N N 80  
IGC O7  HO7  SING N N 81  
IGC C26 O8   SING N N 82  
IGC C26 C27  SING N N 83  
IGC C26 H26  SING N N 84  
IGC O8  HO8  SING N N 85  
IGC C27 O9   SING N N 86  
IGC C27 C34  SING N N 87  
IGC C27 H27  SING N N 88  
IGC O9  C28  SING N N 89  
IGC C28 O10  SING N N 90  
IGC C28 C33  SING N N 91  
IGC C28 H28  SING N N 92  
IGC O10 C29  SING N N 93  
IGC C29 C30  SING N N 94  
IGC C29 C31  SING N N 95  
IGC C29 H29  SING N N 96  
IGC C30 O11  SING N N 97  
IGC C30 H301 SING N N 98  
IGC C30 H302 SING N N 99  
IGC O11 H11  SING N N 100 
IGC C31 O12  SING N N 101 
IGC C31 C32  SING N N 102 
IGC C31 H31  SING N N 103 
IGC O12 H12  SING N N 104 
IGC C32 O13  SING N N 105 
IGC C32 C33  SING N N 106 
IGC C32 H32  SING N N 107 
IGC O13 H13  SING N N 108 
IGC C33 O14  SING N N 109 
IGC C33 H33  SING N N 110 
IGC O14 H1   SING N N 111 
IGC C34 O15  SING N N 112 
IGC C34 H34  SING N N 113 
IGC O15 H2   SING N N 114 
IGC C35 O16  SING N N 115 
IGC C35 C36  SING N N 116 
IGC C35 H35  SING N N 117 
IGC O16 H3   SING N N 118 
IGC C36 O17  SING N N 119 
IGC C36 H36  SING N N 120 
IGC O17 H4   SING N N 121 
IGC N1  C37  SING N N 122 
IGC N1  HN1  SING N N 123 
IGC C37 O18  DOUB N N 124 
IGC C37 C38  SING N N 125 
IGC C38 C39  SING N N 126 
IGC C38 H381 SING N N 127 
IGC C38 H382 SING N N 128 
IGC C39 C40  SING N N 129 
IGC C39 H391 SING N N 130 
IGC C39 H392 SING N N 131 
IGC C40 C41  SING N N 132 
IGC C40 H401 SING N N 133 
IGC C40 H402 SING N N 134 
IGC C41 C42  SING N N 135 
IGC C41 H411 SING N N 136 
IGC C41 H412 SING N N 137 
IGC C42 C43  SING N N 138 
IGC C42 H421 SING N N 139 
IGC C42 H422 SING N N 140 
IGC C43 C44  SING N N 141 
IGC C43 H431 SING N N 142 
IGC C43 H432 SING N N 143 
IGC C44 H441 SING N N 144 
IGC C44 H442 SING N N 145 
IGC C44 H443 SING N N 146 
# 
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 
IGC SMILES           ACDLabs              10.04 O=C(NC(COC3OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC 
IGC InChI            InChI                1.02b 
;InChI=1/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29?,30+,31+,33?,34-,35?,36+,37?,38+,39+,40+,41-,42+,43?,44-/m0/s1/f/h45H
;
IGC InChIKey         InChI                1.02b RWHPBLFPAUXKDB-KIFMJMJCDX 
IGC SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC 
IGC SMILES           CACTVS               3.341 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OC3OC(CO)C(O)C(O)C3O)[CH]2O)[CH](O)[CH]1O)NC(=O)CCCCCCC 
IGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)NC(=O)CCCCCCC)O 
IGC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)NC(=O)CCCCCCC)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 
IGC "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R,3E)-1-({[hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}methyl)-2-hydroxyheptadec-3-en-1-yl]octanamide 
IGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-octadec-4-en-2-yl]octanamide 
# 
