data_UPL
# 
_chem_comp.id                                    UPL 
_chem_comp.name                                  "UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H70" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "UNKNOWN PHOSPHOLIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-13 
_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                        478.920 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UPL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LSH 
_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 
UPL C1   C1   C 0 1 N N N 61.872 34.491 11.847 3.076  -4.919  -3.481 C1   UPL 1   
UPL C2   C2   C 0 1 N N N 60.568 34.251 11.023 1.648  -4.523  -3.137 C2   UPL 2   
UPL C3   C3   C 0 1 N N N 59.533 33.423 11.805 0.848  -5.640  -2.464 C3   UPL 3   
UPL C4   C4   C 0 1 N N N 59.545 31.966 11.379 -0.581 -5.278  -2.048 C4   UPL 4   
UPL C5   C5   C 0 1 N N N 60.934 31.361 11.376 -1.324 -6.426  -1.361 C5   UPL 5   
UPL C6   C6   C 0 1 N N N 61.713 31.539 12.688 -2.733 -5.999  -0.940 C6   UPL 6   
UPL C7   C7   C 0 1 N N N 63.133 31.184 12.398 -3.463 -7.135  -0.219 C7   UPL 7   
UPL C8   C8   C 0 1 N N N 64.119 31.879 13.250 -4.885 -6.765  0.214  C8   UPL 8   
UPL C9   C9   C 0 1 N N N 65.067 32.932 12.625 -5.623 -7.911  0.912  C9   UPL 9   
UPL C10  C10  C 0 1 N N N 66.318 32.985 13.508 -7.023 -7.525  1.406  C10  UPL 10  
UPL C11  C11  C 0 1 N N N 67.072 34.300 13.826 -7.729 -8.653  2.169  C11  UPL 11  
UPL C12  C12  C 0 1 N N S 66.063 35.477 13.871 -7.961 -9.932  1.328  C12  UPL 12  
UPL C13  C13  C 0 1 N N N 66.770 36.862 13.755 -8.610 -11.052 2.178  C13  UPL 13  
UPL C14  C14  C 0 1 N N N 67.873 37.130 14.782 -7.788 -11.431 3.416  C14  UPL 14  
UPL C15  C15  C 0 1 N N N 69.313 37.047 14.239 -8.422 -12.595 4.182  C15  UPL 15  
UPL C16  C16  C 0 1 N N N 70.264 38.184 14.757 -7.564 -12.985 5.388  C16  UPL 16  
UPL C17  C17  C 0 1 N N N 71.171 37.847 15.973 -8.149 -14.136 6.211  C17  UPL 17  
UPL C18  C18  C 0 1 N N N 72.702 37.673 15.635 -7.373 -14.511 7.478  C18  UPL 18  
UPL C19  C19  C 0 1 N N N 73.276 36.247 15.361 -7.921 -15.704 8.267  C19  UPL 19  
UPL C20  C20  C 0 1 N N N ?      ?      ?      -7.102 -16.122 9.493  C20  UPL 20  
UPL C21  C21  C 0 1 N N N ?      ?      ?      -7.741 -17.265 10.284 C21  UPL 21  
UPL C22  C22  C 0 1 N N N ?      ?      ?      -6.927 -17.682 11.514 C22  UPL 22  
UPL C23  C23  C 0 1 N N N ?      ?      ?      -7.578 -18.812 12.317 C23  UPL 23  
UPL C24  C24  C 0 1 N N N ?      ?      ?      -6.730 -19.276 13.504 C24  UPL 24  
UPL C25  C25  C 0 1 N N N ?      ?      ?      -7.401 -20.349 14.349 C25  UPL 25  
UPL C26  C26  C 0 1 N N N ?      ?      ?      -8.816 -9.609  0.078  C26  UPL 26  
UPL C27  C27  C 0 1 N N N ?      ?      ?      -9.087 -10.788 -0.870 C27  UPL 27  
UPL C28  C28  C 0 1 N N N ?      ?      ?      -7.841 -11.491 -1.424 C28  UPL 28  
UPL C29  C29  C 0 1 N N N ?      ?      ?      -6.951 -10.568 -2.262 C29  UPL 29  
UPL C30  C30  C 0 1 N N N ?      ?      ?      -5.748 -11.282 -2.886 C30  UPL 30  
UPL C31  C31  C 0 1 N N N ?      ?      ?      -4.813 -10.401 -3.721 C31  UPL 31  
UPL C32  C32  C 0 1 N N N ?      ?      ?      -3.573 -11.095 -4.296 C32  UPL 32  
UPL C33  C33  C 0 1 N N N ?      ?      ?      -2.702 -10.181 -5.158 C33  UPL 33  
UPL C34  C34  C 0 1 N N N ?      ?      ?      -1.483 -10.919 -5.691 C34  UPL 34  
UPL H11  1H1  H 0 1 N N N 62.733 34.547 11.164 3.604  -5.291  -2.598 H11  UPL 35  
UPL H12  2H1  H 0 1 N N N 61.784 35.435 12.405 3.624  -4.052  -3.863 H12  UPL 36  
UPL H13  3H1  H 0 1 N N N 62.018 33.660 12.552 3.102  -5.693  -4.253 H13  UPL 37  
UPL H21  1H2  H 0 1 N N N 60.124 35.227 10.777 1.681  -3.664  -2.454 H21  UPL 38  
UPL H22  2H2  H 0 1 N N N 60.837 33.690 10.116 1.136  -4.177  -4.041 H22  UPL 39  
UPL H31  1H3  H 0 1 N N N 59.772 33.480 12.877 0.802  -6.501  -3.143 H31  UPL 40  
UPL H32  2H3  H 0 1 N N N 58.534 33.835 11.598 1.401  -5.978  -1.578 H32  UPL 41  
UPL H41  1H4  H 0 1 N N N 58.921 31.395 12.083 -1.131 -4.985  -2.951 H41  UPL 42  
UPL H42  2H4  H 0 1 N N N 59.162 31.919 10.349 -0.571 -4.397  -1.395 H42  UPL 43  
UPL H51  1H5  H 0 1 N N N 60.830 30.282 11.191 -1.388 -7.282  -2.043 H51  UPL 44  
UPL H52  2H5  H 0 1 N N N 61.505 31.888 10.598 -0.770 -6.755  -0.475 H52  UPL 45  
UPL H61  1H6  H 0 1 N N N 61.642 32.580 13.037 -3.297 -5.696  -1.829 H61  UPL 46  
UPL H62  2H6  H 0 1 N N N 61.301 30.897 13.480 -2.669 -5.126  -0.279 H62  UPL 47  
UPL H71  1H7  H 0 1 N N N 63.251 30.102 12.559 -2.895 -7.415  0.677  H71  UPL 48  
UPL H72  2H7  H 0 1 N N N 63.333 31.495 11.362 -3.494 -8.023  -0.862 H72  UPL 49  
UPL H81  1H8  H 0 1 N N N 63.539 32.408 14.021 -4.822 -5.909  0.898  H81  UPL 50  
UPL H82  2H8  H 0 1 N N N 64.797 31.076 13.575 -5.448 -6.429  -0.664 H82  UPL 51  
UPL H91  1H9  H 0 1 N N N 65.336 32.643 11.598 -5.704 -8.774  0.241  H91  UPL 52  
UPL H92  2H9  H 0 1 N N N 64.580 33.917 12.575 -5.035 -8.237  1.779  H92  UPL 53  
UPL H101 1H10 H 0 0 N N N 65.998 32.593 14.485 -7.638 -7.209  0.555  H101 UPL 54  
UPL H102 2H10 H 0 0 N N N 67.053 32.442 12.896 -6.906 -6.653  2.057  H102 UPL 55  
UPL H111 1H11 H 0 0 N N N 67.573 34.209 14.801 -7.117 -8.909  3.038  H111 UPL 56  
UPL H112 2H11 H 0 0 N N N 67.823 34.490 13.045 -8.688 -8.286  2.555  H112 UPL 57  
UPL H121 1H12 H 0 0 N N N 65.541 36.215 14.498 -6.983 -10.303 1.003  H121 UPL 58  
UPL H131 1H13 H 0 0 N N N 67.228 36.916 12.756 -9.620 -10.753 2.485  H131 UPL 59  
UPL H132 2H13 H 0 0 N N N 65.992 37.617 13.940 -8.721 -11.953 1.565  H132 UPL 60  
UPL H141 1H14 H 0 0 N N N 67.723 38.148 15.172 -7.702 -10.571 4.089  H141 UPL 61  
UPL H142 2H14 H 0 0 N N N 67.785 36.339 15.541 -6.773 -11.712 3.111  H142 UPL 62  
UPL H151 1H15 H 0 0 N N N 69.738 36.082 14.552 -8.531 -13.450 3.506  H151 UPL 63  
UPL H152 2H15 H 0 0 N N N 69.248 37.159 13.147 -9.427 -12.313 4.518  H152 UPL 64  
UPL H161 1H16 H 0 0 N N N 70.930 38.452 13.923 -6.551 -13.239 5.056  H161 UPL 65  
UPL H162 2H16 H 0 0 N N N 69.595 38.984 15.107 -7.460 -12.114 6.048  H162 UPL 66  
UPL H171 1H17 H 0 0 N N N 71.080 38.671 16.696 -9.180 -13.880 6.482  H171 UPL 67  
UPL H172 2H17 H 0 0 N N N 70.826 36.876 16.358 -8.219 -15.027 5.574  H172 UPL 68  
UPL H181 1H18 H 0 0 N N N 72.883 38.258 14.721 -7.334 -13.643 8.147  H181 UPL 69  
UPL H182 2H18 H 0 0 N N N 73.212 37.989 16.557 -6.331 -14.709 7.198  H182 UPL 70  
UPL H191 1H19 H 0 0 N N N 73.987 36.200 14.523 -8.016 -16.569 7.600  H191 UPL 71  
UPL H192 2H19 H 0 0 N N N 73.895 35.800 16.153 -8.942 -15.463 8.589  H192 UPL 72  
UPL H201 1H20 H 0 0 N N N ?      ?      ?      -6.110 -16.437 9.146  H201 UPL 73  
UPL H202 2H20 H 0 0 N N N ?      ?      ?      -6.941 -15.254 10.140 H202 UPL 74  
UPL H211 1H21 H 0 0 N N N ?      ?      ?      -7.841 -18.139 9.629  H211 UPL 75  
UPL H212 2H21 H 0 0 N N N ?      ?      ?      -8.753 -16.989 10.601 H212 UPL 76  
UPL H221 1H22 H 0 0 N N N ?      ?      ?      -6.765 -16.812 12.161 H221 UPL 77  
UPL H222 2H22 H 0 0 N N N ?      ?      ?      -5.940 -18.004 11.163 H222 UPL 78  
UPL H231 1H23 H 0 0 N N N ?      ?      ?      -7.786 -19.663 11.658 H231 UPL 79  
UPL H232 2H23 H 0 0 N N N ?      ?      ?      -8.543 -18.473 12.711 H232 UPL 80  
UPL H241 1H24 H 0 0 N N N ?      ?      ?      -6.527 -18.409 14.144 H241 UPL 81  
UPL H242 2H24 H 0 0 N N N ?      ?      ?      -5.760 -19.643 13.150 H242 UPL 82  
UPL H251 1H25 H 0 0 N N N ?      ?      ?      -7.516 -21.284 13.795 H251 UPL 83  
UPL H252 2H25 H 0 0 N N N ?      ?      ?      -8.389 -20.022 14.688 H252 UPL 84  
UPL H253 3H25 H 0 0 N N N ?      ?      ?      -6.793 -20.562 15.235 H253 UPL 85  
UPL H261 1H26 H 0 0 N N N ?      ?      ?      -9.781 -9.197  0.401  H261 UPL 86  
UPL H262 2H26 H 0 0 N N N ?      ?      ?      -8.343 -8.820  -0.514 H262 UPL 87  
UPL H271 1H27 H 0 0 N N N ?      ?      ?      -9.682 -10.415 -1.713 H271 UPL 88  
UPL H272 2H27 H 0 0 N N N ?      ?      ?      -9.718 -11.532 -0.371 H272 UPL 89  
UPL H281 1H28 H 0 0 N N N ?      ?      ?      -7.270 -11.930 -0.600 H281 UPL 90  
UPL H282 2H28 H 0 0 N N N ?      ?      ?      -8.172 -12.330 -2.049 H282 UPL 91  
UPL H291 1H29 H 0 0 N N N ?      ?      ?      -7.551 -10.140 -3.075 H291 UPL 92  
UPL H292 2H29 H 0 0 N N N ?      ?      ?      -6.600 -9.723  -1.661 H292 UPL 93  
UPL H301 1H30 H 0 0 N N N ?      ?      ?      -6.117 -12.107 -3.507 H301 UPL 94  
UPL H302 2H30 H 0 0 N N N ?      ?      ?      -5.159 -11.750 -2.087 H302 UPL 95  
UPL H311 1H31 H 0 0 N N N ?      ?      ?      -4.487 -9.561  -3.096 H311 UPL 96  
UPL H312 2H31 H 0 0 N N N ?      ?      ?      -5.377 -9.956  -4.549 H312 UPL 97  
UPL H321 1H32 H 0 0 N N N ?      ?      ?      -3.912 -11.944 -4.902 H321 UPL 98  
UPL H322 2H32 H 0 0 N N N ?      ?      ?      -2.972 -11.520 -3.485 H322 UPL 99  
UPL H331 1H33 H 0 0 N N N ?      ?      ?      -2.362 -9.319  -4.576 H331 UPL 100 
UPL H332 2H33 H 0 0 N N N ?      ?      ?      -3.287 -9.796  -6.002 H332 UPL 101 
UPL H341 1H34 H 0 0 N N N ?      ?      ?      -1.779 -11.758 -6.328 H341 UPL 102 
UPL H342 2H34 H 0 0 N N N ?      ?      ?      -0.871 -11.309 -4.872 H342 UPL 103 
UPL H343 3H34 H 0 0 N N N ?      ?      ?      -0.861 -10.243 -6.288 H343 UPL 104 
# 
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 
UPL C1  C2   SING N N 1   
UPL C1  H11  SING N N 2   
UPL C1  H12  SING N N 3   
UPL C1  H13  SING N N 4   
UPL C2  C3   SING N N 5   
UPL C2  H21  SING N N 6   
UPL C2  H22  SING N N 7   
UPL C3  C4   SING N N 8   
UPL C3  H31  SING N N 9   
UPL C3  H32  SING N N 10  
UPL C4  C5   SING N N 11  
UPL C4  H41  SING N N 12  
UPL C4  H42  SING N N 13  
UPL C5  C6   SING N N 14  
UPL C5  H51  SING N N 15  
UPL C5  H52  SING N N 16  
UPL C6  C7   SING N N 17  
UPL C6  H61  SING N N 18  
UPL C6  H62  SING N N 19  
UPL C7  C8   SING N N 20  
UPL C7  H71  SING N N 21  
UPL C7  H72  SING N N 22  
UPL C8  C9   SING N N 23  
UPL C8  H81  SING N N 24  
UPL C8  H82  SING N N 25  
UPL C9  C10  SING N N 26  
UPL C9  H91  SING N N 27  
UPL C9  H92  SING N N 28  
UPL C10 C11  SING N N 29  
UPL C10 H101 SING N N 30  
UPL C10 H102 SING N N 31  
UPL C11 C12  SING N N 32  
UPL C11 H111 SING N N 33  
UPL C11 H112 SING N N 34  
UPL C12 C13  SING N N 35  
UPL C12 C26  SING N N 36  
UPL C12 H121 SING N N 37  
UPL C13 C14  SING N N 38  
UPL C13 H131 SING N N 39  
UPL C13 H132 SING N N 40  
UPL C14 C15  SING N N 41  
UPL C14 H141 SING N N 42  
UPL C14 H142 SING N N 43  
UPL C15 C16  SING N N 44  
UPL C15 H151 SING N N 45  
UPL C15 H152 SING N N 46  
UPL C16 C17  SING N N 47  
UPL C16 H161 SING N N 48  
UPL C16 H162 SING N N 49  
UPL C17 C18  SING N N 50  
UPL C17 H171 SING N N 51  
UPL C17 H172 SING N N 52  
UPL C18 C19  SING N N 53  
UPL C18 H181 SING N N 54  
UPL C18 H182 SING N N 55  
UPL C19 C20  SING N N 56  
UPL C19 H191 SING N N 57  
UPL C19 H192 SING N N 58  
UPL C20 C21  SING N N 59  
UPL C20 H201 SING N N 60  
UPL C20 H202 SING N N 61  
UPL C21 C22  SING N N 62  
UPL C21 H211 SING N N 63  
UPL C21 H212 SING N N 64  
UPL C22 C23  SING N N 65  
UPL C22 H221 SING N N 66  
UPL C22 H222 SING N N 67  
UPL C23 C24  SING N N 68  
UPL C23 H231 SING N N 69  
UPL C23 H232 SING N N 70  
UPL C24 C25  SING N N 71  
UPL C24 H241 SING N N 72  
UPL C24 H242 SING N N 73  
UPL C25 H251 SING N N 74  
UPL C25 H252 SING N N 75  
UPL C25 H253 SING N N 76  
UPL C26 C27  SING N N 77  
UPL C26 H261 SING N N 78  
UPL C26 H262 SING N N 79  
UPL C27 C28  SING N N 80  
UPL C27 H271 SING N N 81  
UPL C27 H272 SING N N 82  
UPL C28 C29  SING N N 83  
UPL C28 H281 SING N N 84  
UPL C28 H282 SING N N 85  
UPL C29 C30  SING N N 86  
UPL C29 H291 SING N N 87  
UPL C29 H292 SING N N 88  
UPL C30 C31  SING N N 89  
UPL C30 H301 SING N N 90  
UPL C30 H302 SING N N 91  
UPL C31 C32  SING N N 92  
UPL C31 H311 SING N N 93  
UPL C31 H312 SING N N 94  
UPL C32 C33  SING N N 95  
UPL C32 H321 SING N N 96  
UPL C32 H322 SING N N 97  
UPL C33 C34  SING N N 98  
UPL C33 H331 SING N N 99  
UPL C33 H332 SING N N 100 
UPL C34 H341 SING N N 101 
UPL C34 H342 SING N N 102 
UPL C34 H343 SING N N 103 
# 
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 
UPL SMILES           ACDLabs              10.04 C(CCCCCCCC(CCCCCCCCC)CCCCCCCCCCC)CCCCC                                                                                         
UPL InChI            InChI                1.02b InChI=1/C34H70/c1-4-7-10-13-16-18-19-21-24-27-30-33-34(31-28-25-22-15-12-9-6-3)32-29-26-23-20-17-14-11-8-5-2/h34H,4-33H2,1-3H3 
UPL InChIKey         InChI                1.02b QPCSNFPFMCVVAI-UHFFFAOYAU                                                                                                      
UPL SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC                                                                                           
UPL SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC                                                                                           
UPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC[C@@H](CCCCCCCCC)CCCCCCCCCCC                                                                                      
UPL SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC                                                                                           
# 
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 
UPL "SYSTEMATIC NAME" ACDLabs              10.04 12-nonylpentacosane       
UPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (12S)-12-nonylpentacosane 
# 
