data_GM2
# 
_chem_comp.id                                    GM2 
_chem_comp.name                                  N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}METHYL)OCTADECYL]OCTADECANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H85 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-24 
_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                        744.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GM2 
_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        ? 
_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 
GM2 C1    C1    C 0 1 N N R 71.855 12.050 -6.631  0.731   -6.562  -0.358 C1    GM2 1   
GM2 O1    O1    O 0 1 N N N 72.130 11.213 -5.548  1.094   -5.181  -0.286 O1    GM2 2   
GM2 C2    C2    C 0 1 N N R 72.855 13.222 -6.692  0.849   -7.044  -1.805 C2    GM2 3   
GM2 O5    O5    O 0 1 N N N 71.945 11.259 -7.828  1.601   -7.324  0.476  O5    GM2 4   
GM2 CB1   CB1   C 0 1 N N N 71.420 11.612 -4.399  0.850   -4.759  1.057  CB1   GM2 5   
GM2 O2    O2    O 0 1 N N N 72.735 14.028 -5.525  -0.003  -6.258  -2.642 O2    GM2 6   
GM2 C3    C3    C 0 1 N N S 72.571 14.070 -7.937  0.423   -8.515  -1.878 C3    GM2 7   
GM2 O3    O3    O 0 1 N N N 73.543 15.101 -8.053  0.667   -9.024  -3.190 O3    GM2 8   
GM2 C4    C4    C 0 1 N N S 72.589 13.190 -9.195  1.243   -9.312  -0.857 C4    GM2 9   
GM2 O4    O4    O 0 1 N N N 72.213 13.964 -10.328 0.764   -10.657 -0.800 O4    GM2 10  
GM2 C5    C5    C 0 1 N N R 71.619 12.006 -9.024  1.098   -8.658  0.519  C5    GM2 11  
GM2 C6    C6    C 0 1 N N N 71.643 11.024 -10.190 1.887   -9.467  1.551  C6    GM2 12  
GM2 O6    O6    O 0 1 N N N 72.802 10.202 -10.167 1.653   -8.932  2.855  O6    GM2 13  
GM2 CL6   CL6   C 0 1 N N N 65.255 16.873 -1.690  -6.229  1.043   -0.185 CL6   GM2 14  
GM2 CL5   CL5   C 0 1 N N N 66.437 16.623 -2.637  -5.295  0.195   0.682  CL5   GM2 15  
GM2 CL7   CL7   C 0 1 N N N 64.240 17.845 -2.304  -7.514  1.341   0.590  CL7   GM2 16  
GM2 CL4   CL4   C 0 1 N N N 66.045 15.696 -3.796  -4.011  -0.103  -0.094 CL4   GM2 17  
GM2 CL3   CL3   C 0 1 N N N 66.581 14.281 -3.577  -3.077  -0.951  0.773  CL3   GM2 18  
GM2 CL2   CL2   C 0 1 N N N 67.354 13.794 -4.803  -1.792  -1.249  -0.002 CL2   GM2 19  
GM2 CL1   CL1   C 0 1 N N N 68.842 13.625 -4.478  -0.873  -2.084  0.852  CL1   GM2 20  
GM2 CB2   CB2   C 0 1 N N S 69.901 11.390 -4.572  1.220   -3.282  1.202  CB2   GM2 21  
GM2 O     O     O 0 1 N N N 69.618 14.576 -4.582  -1.212  -2.408  1.970  O     GM2 22  
GM2 N     N     N 0 1 N N N 69.158 12.469 -3.880  0.326   -2.470  0.372  N     GM2 23  
GM2 CR1   CR1   C 0 1 N N S 69.463 10.007 -4.041  2.666   -3.071  0.751  CR1   GM2 24  
GM2 OR    OR    O 0 1 N N N 69.911 9.824  -2.692  2.800   -3.463  -0.617 OR    GM2 25  
GM2 CR2   CR2   C 0 1 N N N 67.936 9.804  -4.128  3.036   -1.594  0.896  CR2   GM2 26  
GM2 CR3   CR3   C 0 1 N N N 67.186 10.542 -3.007  4.518   -1.404  0.563  CR3   GM2 27  
GM2 CR4   CR4   C 0 1 N N N 66.978 9.636  -1.792  4.888   0.074   0.709  CR4   GM2 28  
GM2 CR5   CR5   C 0 1 N N N 67.394 10.341 -0.501  6.369   0.264   0.376  CR5   GM2 29  
GM2 CR6   CR6   C 0 1 N N N 66.184 10.623 0.391   6.739   1.741   0.522  CR6   GM2 30  
GM2 CR7   CR7   C 0 1 N N N 66.083 12.117 0.710   8.220   1.931   0.189  CR7   GM2 31  
GM2 CR8   CR8   C 0 1 N N N 65.302 12.351 1.992   8.590   3.408   0.334  CR8   GM2 32  
GM2 CR9   CR9   C 0 1 N N N 65.823 13.405 2.955   10.071  3.598   0.002  CR9   GM2 33  
GM2 CRA   CR10  C 0 1 N N N 65.560 14.867 2.627   10.441  5.076   0.147  CRA   GM2 34  
GM2 CRB   CR11  C 0 1 N N N 64.909 15.710 3.713   11.923  5.266   -0.186 CRB   GM2 35  
GM2 CRC   CR12  C 0 1 N N N 65.117 17.211 3.647   12.293  6.743   -0.040 CRC   GM2 36  
GM2 CRD   CR13  C 0 1 N N N 65.579 17.910 4.919   13.774  6.933   -0.373 CRD   GM2 37  
GM2 CRE   CR14  C 0 1 N N N 67.078 18.102 5.099   14.144  8.411   -0.227 CRE   GM2 38  
GM2 CRF   CR15  C 0 1 N N N 67.562 19.416 5.695   15.625  8.601   -0.560 CRF   GM2 39  
GM2 CRG   CR16  C 0 1 N N N 68.315 20.355 4.764   15.995  10.078  -0.415 CRG   GM2 40  
GM2 CRH   CR17  C 0 1 N N N 69.148 21.451 5.394   17.476  10.268  -0.747 CRH   GM2 41  
GM2 CL8   CL8   C 0 1 N N N 63.338 18.446 -1.239  -8.447  2.189   -0.277 CL8   GM2 42  
GM2 CL9   CL9   C 0 1 N N N 63.339 19.969 -1.103  -9.732  2.487   0.499  CL9   GM2 43  
GM2 CLA   CL10  C 0 1 N N N 62.451 20.756 -2.055  -10.665 3.335   -0.368 CLA   GM2 44  
GM2 CLB   CL11  C 0 1 N N N 62.532 22.274 -2.006  -11.950 3.633   0.407  CLB   GM2 45  
GM2 CLC   CL12  C 0 1 N N N 61.339 23.024 -2.575  -12.884 4.481   -0.460 CLC   GM2 46  
GM2 CLD   CL13  C 0 1 N N N 61.505 24.490 -2.897  -14.168 4.779   0.315  CLD   GM2 47  
GM2 CLE   CL14  C 0 1 N N N 61.713 24.822 -4.345  -15.102 5.627   -0.551 CLE   GM2 48  
GM2 CLF   CL15  C 0 1 N N N 60.471 25.071 -5.156  -16.387 5.925   0.224  CLF   GM2 49  
GM2 CLG   CL16  C 0 1 N N N 60.673 25.422 -6.607  -17.320 6.773   -0.643 CLG   GM2 50  
GM2 CLH   CL17  C 0 1 N N N 60.209 24.420 -7.628  -18.605 7.071   0.132  CLH   GM2 51  
GM2 CLI   CL18  C 0 1 N N N 59.774 24.971 -8.949  -19.539 7.919   -0.735 CLI   GM2 52  
GM2 H1    H1    H 0 1 N N N 70.820 12.453 -6.532  -0.297  -6.684  -0.017 H1    GM2 53  
GM2 H2    H2    H 0 1 N N N 73.892 12.817 -6.753  1.881   -6.946  -2.141 H2    GM2 54  
GM2 HB11  1HB1  H 0 0 N N N 71.650 12.667 -4.122  1.455   -5.354  1.741  HB11  GM2 55  
GM2 HB12  2HB1  H 0 0 N N N 71.806 11.106 -3.483  -0.205  -4.894  1.294  HB12  GM2 56  
GM2 HA    HA    H 0 1 N N N 73.351 14.750 -5.563  0.299   -5.343  -2.567 HA    GM2 57  
GM2 H3    H3    H 0 1 N N N 71.562 14.534 -7.835  -0.637  -8.602  -1.643 H3    GM2 58  
GM2 HB    HB    H 0 1 N N N 73.367 15.627 -8.825  0.133   -8.495  -3.799 HB    GM2 59  
GM2 H4    H4    H 0 1 N N N 73.621 12.796 -9.349  2.293   -9.311  -1.151 H4    GM2 60  
GM2 HC    HC    H 0 1 N N N 72.224 13.420 -11.106 0.874   -11.030 -1.686 HC    GM2 61  
GM2 H5    H5    H 0 1 N N N 70.584 12.408 -8.920  0.045   -8.639  0.802  H5    GM2 62  
GM2 H6C1  1H6C  H 0 0 N N N 71.540 11.552 -11.167 1.563   -10.507 1.522  H6C1  GM2 63  
GM2 H6C2  2H6C  H 0 0 N N N 70.712 10.411 -10.223 2.951   -9.410  1.321  H6C2  GM2 64  
GM2 H6    H6    H 0 1 N N N 72.817 9.590  -10.894 2.167   -9.468  3.474  H6    GM2 65  
GM2 HL61  1HL6  H 0 0 N N N 65.601 17.222 -0.689  -6.473  0.497   -1.097 HL61  GM2 66  
GM2 HL62  2HL6  H 0 0 N N N 64.770 15.918 -1.381  -5.734  1.979   -0.444 HL62  GM2 67  
GM2 HL51  1HL5  H 0 0 N N N 67.325 16.234 -2.086  -5.051  0.741   1.593  HL51  GM2 68  
GM2 HL52  2HL5  H 0 0 N N N 66.870 17.580 -3.010  -5.790  -0.741  0.940  HL52  GM2 69  
GM2 HL71  1HL7  H 0 0 N N N 63.649 17.361 -3.116  -7.269  1.887   1.502  HL71  GM2 70  
GM2 HL72  2HL7  H 0 0 N N N 64.744 18.636 -2.908  -8.008  0.405   0.849  HL72  GM2 71  
GM2 HL41  1HL4  H 0 0 N N N 66.369 16.110 -4.780  -4.255  -0.649  -1.005 HL41  GM2 72  
GM2 HL42  2HL4  H 0 0 N N N 64.943 15.695 -3.966  -3.516  0.833   -0.352 HL42  GM2 73  
GM2 HL31  1HL3  H 0 0 N N N 65.768 13.572 -3.294  -2.833  -0.405  1.685  HL31  GM2 74  
GM2 HL32  2HL3  H 0 0 N N N 67.195 14.212 -2.649  -3.572  -1.887  1.032  HL32  GM2 75  
GM2 HL21  1HL2  H 0 0 N N N 67.197 14.463 -5.681  -2.037  -1.795  -0.914 HL21  GM2 76  
GM2 HL22  2HL2  H 0 0 N N N 66.915 12.859 -5.222  -1.298  -0.313  -0.261 HL22  GM2 77  
GM2 HB2   HB2   H 0 1 N N N 69.661 11.440 -5.660  1.118   -2.983  2.246  HB2   GM2 78  
GM2 H     H     H 0 1 N N N 68.876 12.326 -2.910  0.597   -2.211  -0.522 H     GM2 79  
GM2 HR1   HR1   H 0 1 N N N 69.949 9.227  -4.673  3.332   -3.675  1.368  HR1   GM2 80  
GM2 HR    HR    H 0 1 N N N 69.642 8.974  -2.365  2.196   -2.906  -1.128 HR    GM2 81  
GM2 HR21  1HR2  H 0 0 N N N 67.674 8.720  -4.143  2.431   -0.999  0.212  HR21  GM2 82  
GM2 HR22  2HR2  H 0 0 N N N 67.547 10.094 -5.132  2.850   -1.272  1.921  HR22  GM2 83  
GM2 HR31  1HR3  H 0 0 N N N 66.222 10.969 -3.370  5.123   -1.999  1.247  HR31  GM2 84  
GM2 HR32  2HR3  H 0 0 N N N 67.698 11.492 -2.727  4.704   -1.726  -0.461 HR32  GM2 85  
GM2 HR41  1HR4  H 0 0 N N N 67.503 8.660  -1.914  4.282   0.669   0.025  HR41  GM2 86  
GM2 HR42  2HR4  H 0 0 N N N 65.930 9.260  -1.735  4.701   0.396   1.733  HR42  GM2 87  
GM2 HR51  1HR5  H 0 0 N N N 67.974 11.270 -0.710  6.974   -0.332  1.060  HR51  GM2 88  
GM2 HR52  2HR5  H 0 0 N N N 68.180 9.768  0.044   6.555   -0.058  -0.648 HR52  GM2 89  
GM2 HR61  1HR6  H 0 0 N N N 66.200 10.003 1.317   6.134   2.336   -0.162 HR61  GM2 90  
GM2 HR62  2HR6  H 0 0 N N N 65.241 10.231 -0.056  6.552   2.063   1.546  HR62  GM2 91  
GM2 HR71  1HR7  H 0 0 N N N 65.652 12.691 -0.144  8.825   1.336   0.873  HR71  GM2 92  
GM2 HR72  2HR7  H 0 0 N N N 67.088 12.597 0.748   8.407   1.609   -0.836 HR72  GM2 93  
GM2 HR81  1HR8  H 0 0 N N N 65.187 11.383 2.534   7.985   4.004   -0.349 HR81  GM2 94  
GM2 HR82  2HR8  H 0 0 N N N 64.240 12.578 1.739   8.404   3.730   1.359  HR82  GM2 95  
GM2 HR91  1HR9  H 0 0 N N N 65.250 13.577 3.896   10.677  3.003   0.685  HR91  GM2 96  
GM2 HR92  2HR9  H 0 0 N N N 66.885 13.178 3.208   10.258  3.276   -1.023 HR92  GM2 97  
GM2 "HC'" "HC'" H 0 1 N N N 64.958 14.936 1.691   10.255  5.398   1.172  "HC'" GM2 98  
GM2 HR11  1HR1  H 0 0 N N N 66.509 15.351 2.298   9.836   5.671   -0.537 HR11  GM2 99  
GM2 H0    H0    H 0 1 N N N 65.229 15.336 4.713   12.528  4.671   0.498  H0    GM2 100 
GM2 H7    H7    H 0 1 N N N 63.817 15.489 3.748   12.109  4.944   -1.210 H7    GM2 101 
GM2 H8    H8    H 0 1 N N N 64.185 17.697 3.276   11.687  7.338   -0.724 H8    GM2 102 
GM2 H9    H9    H 0 1 N N N 65.822 17.450 2.817   12.106  7.065   0.984  H9    GM2 103 
GM2 H10   H10   H 0 1 N N N 65.164 17.378 5.807   14.379  6.338   0.311  H10   GM2 104 
GM2 H11   H11   H 0 1 N N N 65.065 18.895 5.009   13.960  6.611   -1.397 H11   GM2 105 
GM2 H12   H12   H 0 1 N N N 67.588 17.933 4.122   13.539  9.006   -0.911 H12   GM2 106 
GM2 H13   H13   H 0 1 N N N 67.486 17.256 5.700   13.957  8.733   0.797  H13   GM2 107 
GM2 H14   H14   H 0 1 N N N 68.182 19.210 6.599   16.230  8.005   0.124  H14   GM2 108 
GM2 H15   H15   H 0 1 N N N 66.702 19.957 6.155   15.812  8.279   -1.585 H15   GM2 109 
GM2 H16   H16   H 0 1 N N N 67.598 20.808 4.040   15.390  10.673  -1.098 H16   GM2 110 
GM2 H17   H17   H 0 1 N N N 68.956 19.755 4.077   15.809  10.400  0.610  H17   GM2 111 
GM2 H18   H18   H 0 1 N N N 69.865 20.998 6.118   18.082  9.673   -0.063 H18   GM2 112 
GM2 H19   H19   H 0 1 N N N 69.700 22.139 4.712   17.663  9.946   -1.772 H19   GM2 113 
GM2 H20   H20   H 0 1 N N N 68.507 22.051 6.081   17.740  11.321  -0.644 H20   GM2 114 
GM2 HL81  1HL8  H 0 0 N N N 63.572 17.985 -0.251  -8.691  1.643   -1.188 HL81  GM2 115 
GM2 HL82  2HL8  H 0 0 N N N 62.293 18.088 -1.392  -7.953  3.125   -0.535 HL82  GM2 116 
GM2 HL91  1HL9  H 0 0 N N N 64.386 20.346 -1.177  -9.488  3.033   1.410  HL91  GM2 117 
GM2 HL92  2HL9  H 0 0 N N N 63.091 20.247 -0.052  -10.226 1.551   0.757  HL92  GM2 118 
GM2 HL11  1HL1  H 0 0 N N N 61.391 20.440 -1.914  -10.910 2.789   -1.280 HL11  GM2 119 
GM2 HL12  2HL1  H 0 0 N N N 62.636 20.412 -3.099  -10.171 4.271   -0.627 HL12  GM2 120 
GM2 H21   H21   H 0 1 N N N 63.468 22.619 -2.504  -11.706 4.179   1.318  H21   GM2 121 
GM2 H22   H22   H 0 1 N N N 62.726 22.609 -0.960  -12.445 2.697   0.665  H22   GM2 122 
GM2 H23   H23   H 0 1 N N N 60.469 22.898 -1.889  -13.128 3.935   -1.371 H23   GM2 123 
GM2 H24   H24   H 0 1 N N N 60.973 22.491 -3.483  -12.389 5.417   -0.718 H24   GM2 124 
GM2 H25   H25   H 0 1 N N N 62.332 24.921 -2.286  -13.924 5.325   1.227  H25   GM2 125 
GM2 H26   H26   H 0 1 N N N 60.639 25.067 -2.496  -14.663 3.843   0.574  H26   GM2 126 
GM2 H27   H27   H 0 1 N N N 62.326 24.027 -4.829  -15.346 5.081   -1.463 H27   GM2 127 
GM2 H28   H28   H 0 1 N N N 62.403 25.693 -4.436  -14.608 6.563   -0.810 H28   GM2 128 
GM2 H29   H29   H 0 1 N N N 59.853 25.857 -4.663  -16.143 6.471   1.135  H29   GM2 129 
GM2 H30   H30   H 0 1 N N N 59.788 24.194 -5.074  -16.881 4.989   0.482  H30   GM2 130 
GM2 H31   H31   H 0 1 N N N 61.748 25.661 -6.784  -17.564 6.227   -1.555 H31   GM2 131 
GM2 H32   H32   H 0 1 N N N 60.203 26.411 -6.818  -16.826 7.709   -0.902 H32   GM2 132 
GM2 H33   H33   H 0 1 N N N 59.395 23.792 -7.196  -18.361 7.617   1.044  H33   GM2 133 
GM2 H34   H34   H 0 1 N N N 60.999 23.649 -7.784  -19.099 6.135   0.391  H34   GM2 134 
GM2 H35   H35   H 0 1 N N N 60.588 25.599 -9.381  -19.044 8.855   -0.993 H35   GM2 135 
GM2 H36   H36   H 0 1 N N N 59.430 24.228 -9.706  -19.783 7.373   -1.646 H36   GM2 136 
GM2 H37   H37   H 0 1 N N N 58.984 25.742 -8.793  -20.454 8.131   -0.182 H37   GM2 137 
# 
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 
GM2 C1  O1    SING N N 1   
GM2 C1  C2    SING N N 2   
GM2 C1  O5    SING N N 3   
GM2 C1  H1    SING N N 4   
GM2 O1  CB1   SING N N 5   
GM2 C2  O2    SING N N 6   
GM2 C2  C3    SING N N 7   
GM2 C2  H2    SING N N 8   
GM2 O5  C5    SING N N 9   
GM2 CB1 CB2   SING N N 10  
GM2 CB1 HB11  SING N N 11  
GM2 CB1 HB12  SING N N 12  
GM2 O2  HA    SING N N 13  
GM2 C3  O3    SING N N 14  
GM2 C3  C4    SING N N 15  
GM2 C3  H3    SING N N 16  
GM2 O3  HB    SING N N 17  
GM2 C4  O4    SING N N 18  
GM2 C4  C5    SING N N 19  
GM2 C4  H4    SING N N 20  
GM2 O4  HC    SING N N 21  
GM2 C5  C6    SING N N 22  
GM2 C5  H5    SING N N 23  
GM2 C6  O6    SING N N 24  
GM2 C6  H6C1  SING N N 25  
GM2 C6  H6C2  SING N N 26  
GM2 O6  H6    SING N N 27  
GM2 CL6 CL5   SING N N 28  
GM2 CL6 CL7   SING N N 29  
GM2 CL6 HL61  SING N N 30  
GM2 CL6 HL62  SING N N 31  
GM2 CL5 CL4   SING N N 32  
GM2 CL5 HL51  SING N N 33  
GM2 CL5 HL52  SING N N 34  
GM2 CL7 CL8   SING N N 35  
GM2 CL7 HL71  SING N N 36  
GM2 CL7 HL72  SING N N 37  
GM2 CL4 CL3   SING N N 38  
GM2 CL4 HL41  SING N N 39  
GM2 CL4 HL42  SING N N 40  
GM2 CL3 CL2   SING N N 41  
GM2 CL3 HL31  SING N N 42  
GM2 CL3 HL32  SING N N 43  
GM2 CL2 CL1   SING N N 44  
GM2 CL2 HL21  SING N N 45  
GM2 CL2 HL22  SING N N 46  
GM2 CL1 O     DOUB N N 47  
GM2 CL1 N     SING N N 48  
GM2 CB2 N     SING N N 49  
GM2 CB2 CR1   SING N N 50  
GM2 CB2 HB2   SING N N 51  
GM2 N   H     SING N N 52  
GM2 CR1 OR    SING N N 53  
GM2 CR1 CR2   SING N N 54  
GM2 CR1 HR1   SING N N 55  
GM2 OR  HR    SING N N 56  
GM2 CR2 CR3   SING N N 57  
GM2 CR2 HR21  SING N N 58  
GM2 CR2 HR22  SING N N 59  
GM2 CR3 CR4   SING N N 60  
GM2 CR3 HR31  SING N N 61  
GM2 CR3 HR32  SING N N 62  
GM2 CR4 CR5   SING N N 63  
GM2 CR4 HR41  SING N N 64  
GM2 CR4 HR42  SING N N 65  
GM2 CR5 CR6   SING N N 66  
GM2 CR5 HR51  SING N N 67  
GM2 CR5 HR52  SING N N 68  
GM2 CR6 CR7   SING N N 69  
GM2 CR6 HR61  SING N N 70  
GM2 CR6 HR62  SING N N 71  
GM2 CR7 CR8   SING N N 72  
GM2 CR7 HR71  SING N N 73  
GM2 CR7 HR72  SING N N 74  
GM2 CR8 CR9   SING N N 75  
GM2 CR8 HR81  SING N N 76  
GM2 CR8 HR82  SING N N 77  
GM2 CR9 CRA   SING N N 78  
GM2 CR9 HR91  SING N N 79  
GM2 CR9 HR92  SING N N 80  
GM2 CRA CRB   SING N N 81  
GM2 CRA "HC'" SING N N 82  
GM2 CRA HR11  SING N N 83  
GM2 CRB CRC   SING N N 84  
GM2 CRB H0    SING N N 85  
GM2 CRB H7    SING N N 86  
GM2 CRC CRD   SING N N 87  
GM2 CRC H8    SING N N 88  
GM2 CRC H9    SING N N 89  
GM2 CRD CRE   SING N N 90  
GM2 CRD H10   SING N N 91  
GM2 CRD H11   SING N N 92  
GM2 CRE CRF   SING N N 93  
GM2 CRE H12   SING N N 94  
GM2 CRE H13   SING N N 95  
GM2 CRF CRG   SING N N 96  
GM2 CRF H14   SING N N 97  
GM2 CRF H15   SING N N 98  
GM2 CRG CRH   SING N N 99  
GM2 CRG H16   SING N N 100 
GM2 CRG H17   SING N N 101 
GM2 CRH H18   SING N N 102 
GM2 CRH H19   SING N N 103 
GM2 CRH H20   SING N N 104 
GM2 CL8 CL9   SING N N 105 
GM2 CL8 HL81  SING N N 106 
GM2 CL8 HL82  SING N N 107 
GM2 CL9 CLA   SING N N 108 
GM2 CL9 HL91  SING N N 109 
GM2 CL9 HL92  SING N N 110 
GM2 CLA CLB   SING N N 111 
GM2 CLA HL11  SING N N 112 
GM2 CLA HL12  SING N N 113 
GM2 CLB CLC   SING N N 114 
GM2 CLB H21   SING N N 115 
GM2 CLB H22   SING N N 116 
GM2 CLC CLD   SING N N 117 
GM2 CLC H23   SING N N 118 
GM2 CLC H24   SING N N 119 
GM2 CLD CLE   SING N N 120 
GM2 CLD H25   SING N N 121 
GM2 CLD H26   SING N N 122 
GM2 CLE CLF   SING N N 123 
GM2 CLE H27   SING N N 124 
GM2 CLE H28   SING N N 125 
GM2 CLF CLG   SING N N 126 
GM2 CLF H29   SING N N 127 
GM2 CLF H30   SING N N 128 
GM2 CLG CLH   SING N N 129 
GM2 CLG H31   SING N N 130 
GM2 CLG H32   SING N N 131 
GM2 CLH CLI   SING N N 132 
GM2 CLH H33   SING N N 133 
GM2 CLH H34   SING N N 134 
GM2 CLI H35   SING N N 135 
GM2 CLI H36   SING N N 136 
GM2 CLI H37   SING N N 137 
# 
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 
GM2 SMILES           ACDLabs              10.04 O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC 
GM2 InChI            InChI                1.02b 
;InChI=1/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1/f/h44H
;
GM2 InChIKey         InChI                1.02b SYMIJCRAJBNLEL-XMHALFRVDV 
GM2 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC 
GM2 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCCC 
GM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](CCCCCCCCCCCCCCCC)O 
GM2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCC)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 
GM2 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(1S,2S)-1-[(beta-D-glucopyranosyloxy)methyl]-2-hydroxyoctadecyl}octadecanamide                                      
GM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-nonadecan-2-yl]octadecanamide 
# 
