data_7PH
#

_chem_comp.id                                   7PH
_chem_comp.name                                 "(1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H57 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "PHOSPHATIDIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-04-28
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       564.732
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7PH
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3CX5
_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
7PH  P     P     P  0  1  N  N  N  -2.226  -22.545  39.244    1.803   3.582   1.993  P     7PH   1  
7PH  O12   O12   O  0  1  N  N  N  -2.933  -21.906  40.485    2.767   4.839   1.701  O12   7PH   2  
7PH  O13   O13   O  0  1  N  N  N  -1.303  -23.705  39.669    2.611   2.470   2.831  O13   7PH   3  
7PH  O14   O14   O  0  1  N  N  N  -3.398  -23.059  38.392    0.629   4.032   2.773  O14   7PH   4  
7PH  O11   O11   O  0  1  N  N  N  -1.577  -21.540  38.241    1.309   2.949   0.597  O11   7PH   5  
7PH  C1    C1    C  0  1  N  N  N  -0.850  -21.786  37.016    0.476   3.654  -0.325  C1    7PH   6  
7PH  C2    C2    C  0  1  N  N  R   0.071  -20.727  36.545    0.197   2.767  -1.541  C2    7PH   7  
7PH  C3    C3    C  0  1  N  N  N  -0.797  -19.469  36.427    1.523   2.302  -2.148  C3    7PH   8  
7PH  O31   O31   O  0  1  N  N  N   0.116  -18.537  36.013    2.321   1.650  -1.125  O31   7PH   9  
7PH  O32   O32   O  0  1  N  N  N  -1.367  -16.812  36.029    3.895   1.311  -2.639  O32   7PH  10  
7PH  C31   C31   C  0  1  N  N  N  -0.284  -17.285  35.856    3.522   1.181  -1.497  C31   7PH  11  
7PH  C32   C32   C  0  1  N  N  N   0.960  -16.531  35.419    4.407   0.491  -0.491  C32   7PH  12  
7PH  C33   C33   C  0  1  N  N  N   0.821  -15.022  35.182    5.708   0.057  -1.168  C33   7PH  13  
7PH  C34   C34   C  0  1  N  N  N   2.073  -14.335  35.739    6.606  -0.643  -0.146  C34   7PH  14  
7PH  C35   C35   C  0  1  N  N  N   1.711  -13.362  36.822    7.907  -1.077  -0.823  C35   7PH  15  
7PH  C36   C36   C  0  1  N  N  N   2.937  -13.091  37.602    8.806  -1.777   0.199  C36   7PH  16  
7PH  C37   C37   C  0  1  N  N  N   2.887  -11.700  38.234   10.107  -2.211  -0.479  C37   7PH  17  
7PH  C38   C38   C  0  1  N  N  N   4.384  -11.707  38.787   11.005  -2.911   0.544  C38   7PH  18  
7PH  C39   C39   C  0  1  N  N  N   4.833  -12.732  39.829   12.306  -3.345  -0.134  C39   7PH  19  
7PH  C3A   C3A   C  0  1  N  N  N   5.414  -12.009  41.074   13.204  -4.045   0.888  C3A   7PH  20  
7PH  C3B   C3B   C  0  1  N  N  N   5.268  -12.869  42.358   14.506  -4.479   0.211  C3B   7PH  21  
7PH  C3C   C3C   C  0  1  N  N  N   5.432  -12.012  43.636   15.404  -5.179   1.233  C3C   7PH  22  
7PH  O21   O21   O  0  1  N  N  N   1.019  -20.439  37.589   -0.578   1.610  -1.128  O21   7PH  23  
7PH  O22   O22   O  0  1  N  N  N   2.530  -21.895  36.842   -2.420   2.764  -1.527  O22   7PH  24  
7PH  C21   C21   C  0  1  N  N  N   2.265  -20.930  37.431   -1.915   1.728  -1.164  C21   7PH  25  
7PH  C22   C22   C  0  1  N  N  N   3.305  -20.088  38.119   -2.785   0.569  -0.750  C22   7PH  26  
7PH  C23   C23   C  0  1  N  N  N   4.687  -19.959  37.433   -4.257   0.964  -0.882  C23   7PH  27  
7PH  C24   C24   C  0  1  N  N  N   4.538  -19.584  35.957   -5.140  -0.213  -0.463  C24   7PH  28  
7PH  C25   C25   C  0  1  N  N  N   5.424  -18.420  35.461   -6.612   0.182  -0.595  C25   7PH  29  
7PH  C26   C26   C  0  1  N  N  N   5.380  -18.361  33.888   -7.496  -0.994  -0.175  C26   7PH  30  
7PH  C27   C27   C  0  1  N  N  N   5.911  -17.012  33.351   -8.968  -0.600  -0.308  C27   7PH  31  
7PH  C28   C28   C  0  1  N  N  N   7.386  -16.686  33.782   -9.851  -1.776   0.112  C28   7PH  32  
7PH  C29   C29   C  0  1  N  N  N   7.435  -15.742  35.054  -11.323  -1.382  -0.020  C29   7PH  33  
7PH  C2A   C2A   C  0  1  N  N  N   8.083  -16.416  36.316  -12.207  -2.558   0.400  C2A   7PH  34  
7PH  C2B   C2B   C  0  1  N  N  N   7.887  -15.510  37.550  -13.679  -2.163   0.267  C2B   7PH  35  
7PH  C2C   C2C   C  0  1  N  N  N   8.842  -15.929  38.663  -14.562  -3.340   0.687  C2C   7PH  36  
7PH  C2D   C2D   C  0  1  N  N  N   9.323  -14.606  39.335  -16.035  -2.945   0.554  C2D   7PH  37  
7PH  C2E   C2E   C  0  1  N  N  N   9.743  -14.796  40.813  -16.918  -4.122   0.974  C2E   7PH  38  
7PH  HO12  HO12  H  0  0  N  N  N  -2.298  -21.776  41.180    3.559   4.617   1.192  HO12  7PH  39  
7PH  HO13  HO13  H  0  0  N  N  N  -1.113  -24.252  38.916    2.939   2.783   3.685  HO13  7PH  40  
7PH  H1    H1    H  0  1  N  N  N  -0.243  -22.688  37.180   -0.466   3.912   0.160  H1    7PH  41  
7PH  H1A   H1A   H  0  1  N  N  N  -1.622  -21.861  36.236    0.980   4.564  -0.648  H1A   7PH  42  
7PH  H2    H2    H  0  1  N  N  N   0.580  -21.021  35.615   -0.364   3.334  -2.283  H2    7PH  43  
7PH  H3    H3    H  0  1  N  N  N  -1.615  -19.597  35.703    1.325   1.600  -2.958  H3    7PH  44  
7PH  H3A   H3A   H  0  1  N  N  N  -1.314  -19.199  37.360    2.065   3.164  -2.537  H3A   7PH  45  
7PH  H32   H32   H  0  1  N  N  N   1.710  -16.663  36.213    4.633   1.178   0.325  H32   7PH  46  
7PH  H32A  H32A  H  0  0  N  N  N   1.221  -16.953  34.437    3.893  -0.385  -0.095  H32A  7PH  47  
7PH  H33   H33   H  0  1  N  N  N   0.729  -14.818  34.105    5.482  -0.630  -1.983  H33   7PH  48  
7PH  H33A  H33A  H  0  0  N  N  N  -0.079  -14.639  35.686    6.222   0.933  -1.563  H33A  7PH  49  
7PH  H34   H34   H  0  1  N  N  N   2.746  -15.099  36.154    6.832   0.044   0.669  H34   7PH  50  
7PH  H34A  H34A  H  0  0  N  N  N   2.567  -13.787  34.923    6.092  -1.519   0.249  H34A  7PH  51  
7PH  H35   H35   H  0  1  N  N  N   1.328  -12.430  36.381    7.681  -1.764  -1.639  H35   7PH  52  
7PH  H35A  H35A  H  0  0  N  N  N   0.925  -13.778  37.469    8.421  -0.201  -1.219  H35A  7PH  53  
7PH  H36   H36   H  0  1  N  N  N   3.027  -13.843  38.400    9.032  -1.090   1.014  H36   7PH  54  
7PH  H36A  H36A  H  0  0  N  N  N   3.802  -13.138  36.925    8.292  -2.653   0.594  H36A  7PH  55  
7PH  H37   H37   H  0  1  N  N  N   2.674  -10.889  37.522    9.880  -2.898  -1.294  H37   7PH  56  
7PH  H37A  H37A  H  0  0  N  N  N   2.088  -11.518  38.968   10.621  -1.335  -0.874  H37A  7PH  57  
7PH  H38   H38   H  0  1  N  N  N   5.027  -11.871  37.909   11.231  -2.224   1.359  H38   7PH  58  
7PH  H38A  H38A  H  0  0  N  N  N   4.454  -10.753  39.329   10.491  -3.787   0.939  H38A  7PH  59  
7PH  H39   H39   H  0  1  N  N  N   3.970  -13.342  40.134   12.080  -4.032  -0.949  H39   7PH  60  
7PH  H39A  H39A  H  0  0  N  N  N   5.611  -13.374  39.390   12.820  -2.469  -0.529  H39A  7PH  61  
7PH  H3AA  H3AA  H  0  0  N  N  N   6.482  -11.811  40.901   13.431  -3.358   1.704  H3AA  7PH  62  
7PH  H3AB  H3AB  H  0  0  N  N  N   4.854  -11.074  41.221   12.691  -4.921   1.283  H3AB  7PH  63  
7PH  H3B   H3B   H  0  1  N  N  N   4.269  -13.329  42.365   14.279  -5.166  -0.604  H3B   7PH  64  
7PH  H3BA  H3BA  H  0  0  N  N  N   6.056  -13.636  42.352   15.019  -3.603  -0.184  H3BA  7PH  65  
7PH  H3C   H3C   H  0  1  N  N  N   5.471  -12.670  44.517   15.630  -4.492   2.048  H3C   7PH  66  
7PH  H3CA  H3CA  H  0  0  N  N  N   6.364  -11.431  43.571   14.890  -6.055   1.628  H3CA  7PH  67  
7PH  H3CB  H3CB  H  0  0  N  N  N   4.578  -11.326  43.729   16.331  -5.488   0.751  H3CB  7PH  68  
7PH  H22   H22   H  0  1  N  N  N   2.892  -19.072  38.199   -2.579  -0.287  -1.392  H22   7PH  69  
7PH  H22A  H22A  H  0  0  N  N  N   3.505  -20.603  39.070   -2.571   0.306   0.286  H22A  7PH  70  
7PH  H23   H23   H  0  1  N  N  N   5.267  -19.176  37.943   -4.463   1.820  -0.240  H23   7PH  71  
7PH  H23A  H23A  H  0  0  N  N  N   5.201  -20.929  37.497   -4.471   1.227  -1.918  H23A  7PH  72  
7PH  H24   H24   H  0  1  N  N  N   4.802  -20.473  35.365   -4.934  -1.069  -1.105  H24   7PH  73  
7PH  H24A  H24A  H  0  0  N  N  N   3.499  -19.243  35.837   -4.926  -0.476   0.573  H24A  7PH  74  
7PH  H25   H25   H  0  1  N  N  N   5.049  -17.472  35.874   -6.818   1.038   0.047  H25   7PH  75  
7PH  H25A  H25A  H  0  0  N  N  N   6.460  -18.580  35.793   -6.826   0.445  -1.631  H25A  7PH  76  
7PH  H26   H26   H  0  1  N  N  N   6.006  -19.172  33.487   -7.290  -1.851  -0.817  H26   7PH  77  
7PH  H26A  H26A  H  0  0  N  N  N   4.333  -18.470  33.569   -7.282  -1.258   0.861  H26A  7PH  78  
7PH  H27   H27   H  0  1  N  N  N   5.879  -17.048  32.252   -9.174   0.257   0.335  H27   7PH  79  
7PH  H27A  H27A  H  0  0  N  N  N   5.272  -16.224  33.777   -9.182  -0.336  -1.344  H27A  7PH  80  
7PH  H28   H28   H  0  1  N  N  N   7.899  -17.629  34.023   -9.645  -2.632  -0.530  H28   7PH  81  
7PH  H28A  H28A  H  0  0  N  N  N   7.878  -16.163  32.949   -9.637  -2.039   1.148  H28A  7PH  82  
7PH  H29   H29   H  0  1  N  N  N   8.031  -14.854  34.797  -11.529  -0.525   0.622  H29   7PH  83  
7PH  H29A  H29A  H  0  0  N  N  N   6.395  -15.497  35.316  -11.537  -1.118  -1.056  H29A  7PH  84  
7PH  H2A   H2A   H  0  1  N  N  N   7.602  -17.389  36.497  -12.001  -3.414  -0.243  H2A   7PH  85  
7PH  H2AA  H2AA  H  0  0  N  N  N   9.159  -16.561  36.139  -11.993  -2.821   1.436  H2AA  7PH  86  
7PH  H2B   H2B   H  0  1  N  N  N   8.091  -14.466  37.270  -13.885  -1.307   0.909  H2B   7PH  87  
7PH  H2BA  H2BA  H  0  0  N  N  N   6.851  -15.606  37.908  -13.893  -1.900  -0.769  H2BA  7PH  88  
7PH  H2C   H2C   H  0  1  N  N  N   8.329  -16.571  39.394  -14.356  -4.196   0.045  H2C   7PH  89  
7PH  H2CA  H2CA  H  0  0  N  N  N   9.688  -16.511  38.269  -14.349  -3.603   1.723  H2CA  7PH  90  
7PH  H2D   H2D   H  0  1  N  N  N  10.192  -14.230  38.775  -16.240  -2.089   1.197  H2D   7PH  91  
7PH  H2DA  H2DA  H  0  0  N  N  N   8.479  -13.901  39.319  -16.248  -2.682  -0.482  H2DA  7PH  92  
7PH  H2E   H2E   H  0  1  N  N  N  10.840  -14.841  40.880  -16.712  -4.978   0.332  H2E   7PH  93  
7PH  H2EA  H2EA  H  0  0  N  N  N   9.374  -13.950  41.411  -16.704  -4.385   2.010  H2EA  7PH  94  
7PH  H2EB  H2EB  H  0  0  N  N  N   9.314  -15.733  41.198  -17.967  -3.841   0.880  H2EB  7PH  95  
#   #
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
7PH  O11  P     SING  N  N   1  
7PH  O14  P     DOUB  N  N   2  
7PH  P    O13   SING  N  N   3  
7PH  P    O12   SING  N  N   4  
7PH  O12  HO12  SING  N  N   5  
7PH  O13  HO13  SING  N  N   6  
7PH  C1   O11   SING  N  N   7  
7PH  C2   C1    SING  N  N   8  
7PH  C1   H1    SING  N  N   9  
7PH  C1   H1A   SING  N  N  10  
7PH  C3   C2    SING  N  N  11  
7PH  C2   O21   SING  N  N  12  
7PH  C2   H2    SING  N  N  13  
7PH  O31  C3    SING  N  N  14  
7PH  C3   H3    SING  N  N  15  
7PH  C3   H3A   SING  N  N  16  
7PH  C31  O31   SING  N  N  17  
7PH  C31  O32   DOUB  N  N  18  
7PH  C32  C31   SING  N  N  19  
7PH  C33  C32   SING  N  N  20  
7PH  C32  H32   SING  N  N  21  
7PH  C32  H32A  SING  N  N  22  
7PH  C33  C34   SING  N  N  23  
7PH  C33  H33   SING  N  N  24  
7PH  C33  H33A  SING  N  N  25  
7PH  C34  C35   SING  N  N  26  
7PH  C34  H34   SING  N  N  27  
7PH  C34  H34A  SING  N  N  28  
7PH  C35  C36   SING  N  N  29  
7PH  C35  H35   SING  N  N  30  
7PH  C35  H35A  SING  N  N  31  
7PH  C36  C37   SING  N  N  32  
7PH  C36  H36   SING  N  N  33  
7PH  C36  H36A  SING  N  N  34  
7PH  C37  C38   SING  N  N  35  
7PH  C37  H37   SING  N  N  36  
7PH  C37  H37A  SING  N  N  37  
7PH  C38  C39   SING  N  N  38  
7PH  C38  H38   SING  N  N  39  
7PH  C38  H38A  SING  N  N  40  
7PH  C39  C3A   SING  N  N  41  
7PH  C39  H39   SING  N  N  42  
7PH  C39  H39A  SING  N  N  43  
7PH  C3A  C3B   SING  N  N  44  
7PH  C3A  H3AA  SING  N  N  45  
7PH  C3A  H3AB  SING  N  N  46  
7PH  C3B  C3C   SING  N  N  47  
7PH  C3B  H3B   SING  N  N  48  
7PH  C3B  H3BA  SING  N  N  49  
7PH  C3C  H3C   SING  N  N  50  
7PH  C3C  H3CA  SING  N  N  51  
7PH  C3C  H3CB  SING  N  N  52  
7PH  C21  O21   SING  N  N  53  
7PH  O22  C21   DOUB  N  N  54  
7PH  C21  C22   SING  N  N  55  
7PH  C23  C22   SING  N  N  56  
7PH  C22  H22   SING  N  N  57  
7PH  C22  H22A  SING  N  N  58  
7PH  C24  C23   SING  N  N  59  
7PH  C23  H23   SING  N  N  60  
7PH  C23  H23A  SING  N  N  61  
7PH  C25  C24   SING  N  N  62  
7PH  C24  H24   SING  N  N  63  
7PH  C24  H24A  SING  N  N  64  
7PH  C26  C25   SING  N  N  65  
7PH  C25  H25   SING  N  N  66  
7PH  C25  H25A  SING  N  N  67  
7PH  C27  C26   SING  N  N  68  
7PH  C26  H26   SING  N  N  69  
7PH  C26  H26A  SING  N  N  70  
7PH  C27  C28   SING  N  N  71  
7PH  C27  H27   SING  N  N  72  
7PH  C27  H27A  SING  N  N  73  
7PH  C28  C29   SING  N  N  74  
7PH  C28  H28   SING  N  N  75  
7PH  C28  H28A  SING  N  N  76  
7PH  C29  C2A   SING  N  N  77  
7PH  C29  H29   SING  N  N  78  
7PH  C29  H29A  SING  N  N  79  
7PH  C2A  C2B   SING  N  N  80  
7PH  C2A  H2A   SING  N  N  81  
7PH  C2A  H2AA  SING  N  N  82  
7PH  C2B  C2C   SING  N  N  83  
7PH  C2B  H2B   SING  N  N  84  
7PH  C2B  H2BA  SING  N  N  85  
7PH  C2C  C2D   SING  N  N  86  
7PH  C2C  H2C   SING  N  N  87  
7PH  C2C  H2CA  SING  N  N  88  
7PH  C2D  C2E   SING  N  N  89  
7PH  C2D  H2D   SING  N  N  90  
7PH  C2D  H2DA  SING  N  N  91  
7PH  C2E  H2E   SING  N  N  92  
7PH  C2E  H2EA  SING  N  N  93  
7PH  C2E  H2EB  SING  N  N  94  
#   #
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
7PH  SMILES            ACDLabs               10.04  "O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)O"  
7PH  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O"  
7PH  SMILES            CACTVS                3.341  "CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O"  
7PH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O"  
7PH  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O"  
7PH  InChI             InChI                 1.03   "InChI=1S/C29H57O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/t27-/m1/s1"  
7PH  InChIKey          InChI                 1.03   UYOIGTVMJVHOSC-HHHXNRCGSA-N  
#   #
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
7PH  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate"  
7PH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(2R)-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tetradecanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7PH  "Create component"   2008-04-28  RCSB  
7PH  "Modify descriptor"  2011-06-04  RCSB  
7PH  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7PH
_pdbx_chem_comp_synonyms.name        "PHOSPHATIDIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
