data_MPG
# 
_chem_comp.id                                    MPG 
_chem_comp.name                                  1-MONOOLEOYL-RAC-GLYCEROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H40 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-17 
_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                        356.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPG 
_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        1E12 
_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 
MPG C2   C2   C 0 1 N N N 25.096 24.548 62.721 -2.534 -1.577  5.536  C2   MPG 1  
MPG C3   C3   C 0 1 N N N 25.103 25.783 63.635 -2.792 -2.454  4.308  C3   MPG 2  
MPG C4   C4   C 0 1 N N N 24.755 25.427 65.086 -3.690 -1.781  3.266  C4   MPG 3  
MPG C5   C5   C 0 1 N N N 25.066 26.566 66.051 -3.121 -0.515  2.617  C5   MPG 4  
MPG C6   C6   C 0 1 N N N 24.601 26.225 67.458 -1.834 -0.767  1.827  C6   MPG 5  
MPG C7   C7   C 0 1 N N N 24.808 27.406 68.386 -1.318 0.487   1.109  C7   MPG 6  
MPG C8   C8   C 0 1 N N N 24.312 27.118 69.792 -0.025 0.294   0.310  C8   MPG 7  
MPG C9   C9   C 0 1 N N N 24.386 28.390 70.635 -0.171 -0.695  -0.810 C9   MPG 8  
MPG C10  C10  C 0 1 N N N 23.980 28.583 71.902 0.612  -1.773  -0.969 C10  MPG 9  
MPG C11  C11  C 0 1 N N N 23.335 27.576 72.829 1.738  -2.124  -0.038 C11  MPG 10 
MPG C12  C12  C 0 1 N N N 23.221 28.083 74.257 1.309  -3.000  1.143  C12  MPG 11 
MPG C13  C13  C 0 1 N N N 22.955 26.865 75.130 0.751  -4.380  0.779  C13  MPG 12 
MPG C14  C14  C 0 1 N N N 23.238 27.117 76.596 0.413  -5.245  1.995  C14  MPG 13 
MPG C15  C15  C 0 1 N N N 23.389 25.758 77.257 -0.091 -6.644  1.621  C15  MPG 14 
MPG C16  C16  C 0 1 N N N 23.967 25.836 78.649 -0.361 -7.536  2.835  C16  MPG 15 
MPG C17  C17  C 0 1 N N N 24.497 24.448 79.023 -0.799 -8.954  2.459  C17  MPG 16 
MPG C18  C18  C 0 1 N N N 24.979 24.323 80.471 -1.041 -9.856  3.660  C18  MPG 17 
MPG O1   O1   O 0 1 N N N 23.823 22.618 61.986 -0.391 -2.586  5.989  O1   MPG 18 
MPG C1   C1   C 0 1 N N N 23.751 24.021 62.222 -1.652 -2.275  6.565  C1   MPG 19 
MPG O11  O11  O 0 1 N N N ?      ?      ?      0.298  -3.528  7.976  O11  MPG 20 
MPG CXD  1C12 C 0 1 N N R 23.356 20.347 62.761 1.789  -3.513  6.056  CXD  MPG 21 
MPG O2   O2   O 0 1 N N N 24.521 20.102 63.556 2.641  -4.241  6.929  O2   MPG 22 
MPG C21  C21  C 0 1 N N N 23.609 19.914 61.313 2.510  -2.233  5.656  C21  MPG 23 
MPG O3   O3   O 0 1 N N N 24.001 18.553 61.250 1.680  -1.453  4.809  O3   MPG 24 
MPG CX3  1C11 C 0 1 N N N 22.980 21.833 62.815 0.504  -3.219  6.809  CX3  MPG 25 
MPG H22  2H2  H 0 1 N N N 25.757 24.741 61.844 -2.043 -0.652  5.218  H22  MPG 26 
MPG H21  1H2  H 0 1 N N N 25.645 23.719 63.225 -3.487 -1.308  6.005  H21  MPG 27 
MPG H32  2H3  H 0 1 N N N 26.075 26.325 63.573 -1.843 -2.752  3.848  H32  MPG 28 
MPG H31  1H3  H 0 1 N N N 24.430 26.580 63.241 -3.282 -3.382  4.630  H31  MPG 29 
MPG H42  2H4  H 0 1 N N N 23.692 25.100 65.177 -3.915 -2.512  2.479  H42  MPG 30 
MPG H41  1H4  H 0 1 N N N 25.258 24.483 65.401 -4.650 -1.530  3.734  H41  MPG 31 
MPG H52  2H5  H 0 1 N N N 26.146 26.841 66.029 -2.953 0.251   3.381  H52  MPG 32 
MPG H51  1H5  H 0 1 N N N 24.638 27.533 65.698 -3.886 -0.114  1.940  H51  MPG 33 
MPG H62  2H6  H 0 1 N N N 23.544 25.867 67.470 -2.027 -1.533  1.066  H62  MPG 34 
MPG H61  1H6  H 0 1 N N N 25.092 25.302 67.845 -1.055 -1.167  2.485  H61  MPG 35 
MPG H72  2H7  H 0 1 N N N 25.873 27.734 68.392 -2.106 0.852   0.438  H72  MPG 36 
MPG H71  1H7  H 0 1 N N N 24.341 28.331 67.973 -1.156 1.280   1.850  H71  MPG 37 
MPG H82  2H8  H 0 1 N N N 23.290 26.672 69.793 0.801  0.022   0.977  H82  MPG 38 
MPG H81  1H8  H 0 1 N N N 24.858 26.268 70.264 0.249  1.258   -0.136 H81  MPG 39 
MPG H9   H9   H 0 1 N N N 24.807 29.338 70.262 -0.950 -0.491  -1.540 H9   MPG 40 
MPG H10  H10  H 0 1 N N N 24.187 29.625 72.197 0.415  -2.456  -1.791 H10  MPG 41 
MPG H112 2H11 H 0 0 N N N 22.342 27.251 72.439 2.526  -2.655  -0.587 H112 MPG 42 
MPG H111 1H11 H 0 0 N N N 23.870 26.598 72.793 2.199  -1.197  0.322  H111 MPG 43 
MPG H122 2H12 H 0 0 N N N 24.105 28.676 74.586 0.551  -2.456  1.720  H122 MPG 44 
MPG H121 1H12 H 0 0 N N N 22.459 28.888 74.379 2.166  -3.139  1.815  H121 MPG 45 
MPG H132 2H13 H 0 0 N N N 21.915 26.489 74.983 -0.135 -4.260  0.149  H132 MPG 46 
MPG H131 1H13 H 0 0 N N N 23.522 25.978 74.761 1.502  -4.898  0.169  H131 MPG 47 
MPG H142 2H14 H 0 0 N N N 24.113 27.786 76.764 -0.343 -4.747  2.614  H142 MPG 48 
MPG H141 1H14 H 0 0 N N N 22.470 27.760 77.086 1.310  -5.358  2.616  H141 MPG 49 
MPG H152 2H15 H 0 0 N N N 22.419 25.208 77.260 -1.002 -6.556  1.016  H152 MPG 50 
MPG H151 1H15 H 0 0 N N N 23.987 25.069 76.616 0.669  -7.110  0.983  H151 MPG 51 
MPG H162 2H16 H 0 0 N N N 24.739 26.633 78.750 -1.159 -7.096  3.444  H162 MPG 52 
MPG H161 1H16 H 0 0 N N N 23.240 26.235 79.395 0.533  -7.583  3.468  H161 MPG 53 
MPG H172 2H17 H 0 0 N N N 23.733 23.667 78.798 -0.052 -9.414  1.801  H172 MPG 54 
MPG H171 1H17 H 0 0 N N N 25.301 24.136 78.317 -1.730 -8.887  1.884  H171 MPG 55 
MPG H183 3H18 H 0 0 N N N 25.364 23.312 80.743 -0.113 -10.064 4.200  H183 MPG 56 
MPG H182 2H18 H 0 0 N N N 25.742 25.103 80.695 -1.453 -10.815 3.331  H182 MPG 57 
MPG H181 1H18 H 0 0 N N N 24.174 24.634 81.176 -1.754 -9.402  4.355  H181 MPG 58 
MPG H12A 2H1  H 0 0 N N N 22.919 24.282 62.916 -2.117 -3.200  6.919  H12A MPG 59 
MPG H11  1H1  H 0 1 N N N 23.396 24.575 61.322 -1.485 -1.616  7.423  H11  MPG 60 
MPG H12  H12  H 0 1 N N N 22.507 19.751 63.170 1.559  -4.141  5.189  H12  MPG 61 
MPG H2   H2   H 0 1 N N N 24.364 20.370 64.453 2.821  -3.666  7.690  H2   MPG 62 
MPG H212 2H21 H 0 0 N N N 22.726 20.118 60.662 3.434  -2.465  5.114  H212 MPG 63 
MPG H211 1H21 H 0 0 N N N 24.348 20.578 60.808 2.778  -1.636  6.534  H211 MPG 64 
MPG H3   H3   H 0 1 N N N 24.157 18.284 60.352 0.935  -2.018  4.547  H3   MPG 65 
# 
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 
MPG C2  C3   SING N N 1  
MPG C2  C1   SING N N 2  
MPG C2  H22  SING N N 3  
MPG C2  H21  SING N N 4  
MPG C3  C4   SING N N 5  
MPG C3  H32  SING N N 6  
MPG C3  H31  SING N N 7  
MPG C4  C5   SING N N 8  
MPG C4  H42  SING N N 9  
MPG C4  H41  SING N N 10 
MPG C5  C6   SING N N 11 
MPG C5  H52  SING N N 12 
MPG C5  H51  SING N N 13 
MPG C6  C7   SING N N 14 
MPG C6  H62  SING N N 15 
MPG C6  H61  SING N N 16 
MPG C7  C8   SING N N 17 
MPG C7  H72  SING N N 18 
MPG C7  H71  SING N N 19 
MPG C8  C9   SING N N 20 
MPG C8  H82  SING N N 21 
MPG C8  H81  SING N N 22 
MPG C9  C10  DOUB N Z 23 
MPG C9  H9   SING N N 24 
MPG C10 C11  SING N N 25 
MPG C10 H10  SING N N 26 
MPG C11 C12  SING N N 27 
MPG C11 H112 SING N N 28 
MPG C11 H111 SING N N 29 
MPG C12 C13  SING N N 30 
MPG C12 H122 SING N N 31 
MPG C12 H121 SING N N 32 
MPG C13 C14  SING N N 33 
MPG C13 H132 SING N N 34 
MPG C13 H131 SING N N 35 
MPG C14 C15  SING N N 36 
MPG C14 H142 SING N N 37 
MPG C14 H141 SING N N 38 
MPG C15 C16  SING N N 39 
MPG C15 H152 SING N N 40 
MPG C15 H151 SING N N 41 
MPG C16 C17  SING N N 42 
MPG C16 H162 SING N N 43 
MPG C16 H161 SING N N 44 
MPG C17 C18  SING N N 45 
MPG C17 H172 SING N N 46 
MPG C17 H171 SING N N 47 
MPG C18 H183 SING N N 48 
MPG C18 H182 SING N N 49 
MPG C18 H181 SING N N 50 
MPG O1  C1   SING N N 51 
MPG O1  CX3  SING N N 52 
MPG C1  H12A SING N N 53 
MPG C1  H11  SING N N 54 
MPG O11 CX3  DOUB N N 55 
MPG CXD O2   SING N N 56 
MPG CXD C21  SING N N 57 
MPG CXD CX3  SING N N 58 
MPG CXD H12  SING N N 59 
MPG O2  H2   SING N N 60 
MPG C21 O3   SING N N 61 
MPG C21 H212 SING N N 62 
MPG C21 H211 SING N N 63 
MPG O3  H3   SING N N 64 
# 
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 
MPG SMILES           ACDLabs              10.04 O=C(OCCCCCCCC\C=C/CCCCCCCC)C(O)CO                                                                                                     
MPG InChI            InChI                1.02b InChI=1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1 
MPG InChIKey         InChI                1.02b JPJYKWFFJCWMPK-GDCKJWNLBJ                                                                                                             
MPG SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO                                                                                                 
MPG SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO                                                                                                    
MPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@@H](CO)O                                                                                                
MPG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)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 
MPG "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z)-octadec-9-en-1-yl (2R)-2,3-dihydroxypropanoate" 
MPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(Z)-octadec-9-enyl] (2R)-2,3-dihydroxypropanoate"   
# 
