data_A6L
#

_chem_comp.id                                   A6L
_chem_comp.name                                 "2,3-dihydroxypropyl (9Z)-octadec-9-enoate"
_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                        monoolein
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-02
_chem_comp.pdbx_modified_date                   2020-06-17
_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                    A6L
_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       6A94
_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
A6L  CA   C1   C  0  1  N  N  N  44.320  -0.560  40.449   -4.377  -0.253  -0.320  CA   A6L   1  
A6L  C    C2   C  0  1  N  N  N  45.433   0.334  40.911   -5.775   0.097   0.121  C    A6L   2  
A6L  O    O1   O  0  1  N  N  N  45.364   1.172  41.804   -6.778  -0.773  -0.073  O    A6L   3  
A6L  C3   C3   C  0  1  N  N  N  43.253  -0.784  41.524   -3.432   0.902   0.016  C3   A6L   4  
A6L  C4   C4   C  0  1  N  N  N  42.012  -1.541  41.021   -2.013   0.546  -0.432  C4   A6L   5  
A6L  C5   C5   C  0  1  N  N  N  40.810  -1.384  41.964   -1.067   1.701  -0.097  C5   A6L   6  
A6L  C6   C6   C  0  1  N  N  N  39.651  -2.332  41.634    0.352   1.345  -0.545  C6   A6L   7  
A6L  C7   C7   C  0  1  N  N  N  38.484  -2.232  42.635    1.298   2.500  -0.209  C7   A6L   8  
A6L  C8   C8   C  0  1  N  N  N  37.484  -3.408  42.581    2.717   2.144  -0.657  C8   A6L   9  
A6L  C9   C9   C  0  1  N  N  N  37.804  -4.568  43.468    3.648   3.282  -0.326  C9   A6L  10  
A6L  C10  C10  C  0  1  N  N  N  36.954  -5.295  44.208    4.745   3.054   0.353  C10  A6L  11  
A6L  C11  C11  C  0  1  N  N  N  35.478  -5.132  44.347    5.162   1.638   0.657  C11  A6L  12  
A6L  C12  C12  C  0  1  N  N  N  34.634  -6.116  43.502    6.600   1.418   0.181  C12  A6L  13  
A6L  C13  C13  C  0  1  N  N  N  33.160  -6.130  43.952    7.024  -0.020   0.490  C13  A6L  14  
A6L  C14  C14  C  0  1  N  N  N  32.166  -5.721  42.851    8.462  -0.240   0.014  C14  A6L  15  
A6L  C15  C15  C  0  1  N  N  N  30.864  -6.507  42.964    8.886  -1.678   0.323  C15  A6L  16  
A6L  C16  C16  C  0  1  N  N  N  29.697  -5.827  42.244   10.323  -1.898  -0.153  C16  A6L  17  
A6L  C17  C17  C  0  1  N  N  N  28.709  -6.855  41.673   10.747  -3.336   0.155  C17  A6L  18  
A6L  C18  C18  C  0  1  N  N  N  27.267  -6.558  42.063   12.185  -3.556  -0.320  C18  A6L  19  
A6L  OXT  O2   O  0  1  N  N  N  46.611   0.153  40.242   -5.992   1.162   0.650  OXT  A6L  20  
A6L  H1   H1   H  0  1  N  N  N  43.843  -0.101  39.570   -4.048  -1.154   0.197  H1   A6L  21  
A6L  H2   H2   H  0  1  N  N  N  44.746  -1.535  40.168   -4.369  -0.428  -1.396  H2   A6L  22  
A6L  H4   H4   H  0  1  N  N  N  43.703  -1.363  42.344   -3.761   1.803  -0.502  H4   A6L  23  
A6L  H5   H5   H  0  1  N  N  N  42.931   0.197  41.902   -3.440   1.077   1.092  H5   A6L  24  
A6L  H6   H6   H  0  1  N  N  N  41.737  -1.150  40.030   -1.684  -0.355   0.085  H6   A6L  25  
A6L  H7   H7   H  0  1  N  N  N  42.259  -2.610  40.938   -2.004   0.371  -1.508  H7   A6L  26  
A6L  H8   H8   H  0  1  N  N  N  41.144  -1.586  42.992   -1.396   2.602  -0.614  H8   A6L  27  
A6L  H9   H9   H  0  1  N  N  N  40.445  -0.349  41.894   -1.075   1.876   0.979  H9   A6L  28  
A6L  H10  H10  H  0  1  N  N  N  39.273  -2.087  40.630    0.681   0.444  -0.027  H10  A6L  29  
A6L  H11  H11  H  0  1  N  N  N  40.031  -3.364  41.641    0.360   1.170  -1.620  H11  A6L  30  
A6L  H12  H12  H  0  1  N  N  N  38.906  -2.188  43.650    0.968   3.401  -0.726  H12  A6L  31  
A6L  H13  H13  H  0  1  N  N  N  37.932  -1.303  42.426    1.289   2.675   0.867  H13  A6L  32  
A6L  H14  H14  H  0  1  N  N  N  36.494  -3.024  42.869    3.046   1.243  -0.140  H14  A6L  33  
A6L  H15  H15  H  0  1  N  N  N  37.448  -3.774  41.544    2.725   1.969  -1.733  H15  A6L  34  
A6L  H16  H16  H  0  1  N  N  N  38.844  -4.855  43.519    3.411   4.285  -0.649  H16  A6L  35  
A6L  H17  H17  H  0  1  N  N  N  37.394  -6.101  44.776    5.349   3.881   0.695  H17  A6L  36  
A6L  H18  H18  H  0  1  N  N  N  35.217  -4.108  44.042    5.105   1.465   1.732  H18  A6L  37  
A6L  H19  H19  H  0  1  N  N  N  35.216  -5.278  45.405    4.498   0.945   0.141  H19  A6L  38  
A6L  H20  H20  H  0  1  N  N  N  35.050  -7.128  43.611    6.658   1.591  -0.893  H20  A6L  39  
A6L  H21  H21  H  0  1  N  N  N  34.682  -5.812  42.446    7.264   2.111   0.697  H21  A6L  40  
A6L  H22  H22  H  0  1  N  N  N  33.049  -5.432  44.795    6.966  -0.193   1.564  H22  A6L  41  
A6L  H23  H23  H  0  1  N  N  N  32.909  -7.148  44.284    6.360  -0.713  -0.026  H23  A6L  42  
A6L  H24  H24  H  0  1  N  N  N  32.619  -5.917  41.868    8.519  -0.067  -1.061  H24  A6L  43  
A6L  H25  H25  H  0  1  N  N  N  31.946  -4.647  42.947    9.125   0.453   0.530  H25  A6L  44  
A6L  H26  H26  H  0  1  N  N  N  30.608  -6.611  44.029    8.828  -1.851   1.397  H26  A6L  45  
A6L  H27  H27  H  0  1  N  N  N  31.016  -7.504  42.524    8.222  -2.371  -0.193  H27  A6L  46  
A6L  H28  H28  H  0  1  N  N  N  30.093  -5.216  41.419   10.381  -1.725  -1.228  H28  A6L  47  
A6L  H29  H29  H  0  1  N  N  N  29.166  -5.179  42.957   10.987  -1.205   0.363  H29  A6L  48  
A6L  H30  H30  H  0  1  N  N  N  28.979  -7.852  42.052   10.689  -3.509   1.230  H30  A6L  49  
A6L  H31  H31  H  0  1  N  N  N  28.786  -6.847  40.576   10.083  -4.029  -0.361  H31  A6L  50  
A6L  H32  H32  H  0  1  N  N  N  26.605  -7.322  41.629   12.487  -4.580  -0.101  H32  A6L  51  
A6L  H33  H33  H  0  1  N  N  N  27.174  -6.571  43.159   12.242  -3.383  -1.395  H33  A6L  52  
A6L  H34  H34  H  0  1  N  N  N  26.981  -5.566  41.683   12.849  -2.863   0.196  H34  A6L  53  
A6L  C1   C19  C  0  1  N  N  N       ?       ?       ?   -8.098  -0.368   0.377  C1   A6L  54  
A6L  C2   C20  C  0  1  N  N  N       ?       ?       ?   -9.104  -1.481   0.073  C2   A6L  55  
A6L  C19  C21  C  0  1  N  N  N       ?       ?       ?  -10.468  -1.109   0.658  C19  A6L  56  
A6L  O2   O3   O  0  1  N  N  N       ?       ?       ?  -11.376  -2.197   0.476  O2   A6L  57  
A6L  O1   O4   O  0  1  N  N  N       ?       ?       ?   -9.220  -1.643  -1.342  O1   A6L  58  
A6L  H3   H3   H  0  1  N  N  N       ?       ?       ?   -8.075  -0.183   1.451  H3   A6L  59  
A6L  H35  H35  H  0  1  N  N  N       ?       ?       ?   -8.396   0.543  -0.142  H35  A6L  60  
A6L  H36  H36  H  0  1  N  N  N       ?       ?       ?   -8.759  -2.414   0.519  H36  A6L  61  
A6L  H37  H37  H  0  1  N  N  N       ?       ?       ?  -10.362  -0.898   1.722  H37  A6L  62  
A6L  H38  H38  H  0  1  N  N  N       ?       ?       ?  -10.852  -0.225   0.149  H38  A6L  63  
A6L  H39  H39  H  0  1  N  N  N       ?       ?       ?  -12.263  -2.031   0.824  H39  A6L  64  
A6L  H40  H40  H  0  1  N  N  N       ?       ?       ?   -9.523  -0.850  -1.806  H40  A6L  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
A6L  OXT  C    DOUB  N  N   1  
A6L  CA   C    SING  N  N   2  
A6L  CA   C3   SING  N  N   3  
A6L  C    O    SING  N  N   4  
A6L  C4   C3   SING  N  N   5  
A6L  C4   C5   SING  N  N   6  
A6L  C6   C5   SING  N  N   7  
A6L  C6   C7   SING  N  N   8  
A6L  C17  C18  SING  N  N   9  
A6L  C17  C16  SING  N  N  10  
A6L  C16  C15  SING  N  N  11  
A6L  C8   C7   SING  N  N  12  
A6L  C8   C9   SING  N  N  13  
A6L  C14  C15  SING  N  N  14  
A6L  C14  C13  SING  N  N  15  
A6L  C9   C10  DOUB  N  Z  16  
A6L  C12  C13  SING  N  N  17  
A6L  C12  C11  SING  N  N  18  
A6L  C10  C11  SING  N  N  19  
A6L  CA   H1   SING  N  N  20  
A6L  CA   H2   SING  N  N  21  
A6L  C3   H4   SING  N  N  22  
A6L  C3   H5   SING  N  N  23  
A6L  C4   H6   SING  N  N  24  
A6L  C4   H7   SING  N  N  25  
A6L  C5   H8   SING  N  N  26  
A6L  C5   H9   SING  N  N  27  
A6L  C6   H10  SING  N  N  28  
A6L  C6   H11  SING  N  N  29  
A6L  C7   H12  SING  N  N  30  
A6L  C7   H13  SING  N  N  31  
A6L  C8   H14  SING  N  N  32  
A6L  C8   H15  SING  N  N  33  
A6L  C9   H16  SING  N  N  34  
A6L  C10  H17  SING  N  N  35  
A6L  C11  H18  SING  N  N  36  
A6L  C11  H19  SING  N  N  37  
A6L  C12  H20  SING  N  N  38  
A6L  C12  H21  SING  N  N  39  
A6L  C13  H22  SING  N  N  40  
A6L  C13  H23  SING  N  N  41  
A6L  C14  H24  SING  N  N  42  
A6L  C14  H25  SING  N  N  43  
A6L  C15  H26  SING  N  N  44  
A6L  C15  H27  SING  N  N  45  
A6L  C16  H28  SING  N  N  46  
A6L  C16  H29  SING  N  N  47  
A6L  C17  H30  SING  N  N  48  
A6L  C17  H31  SING  N  N  49  
A6L  C18  H32  SING  N  N  50  
A6L  C18  H33  SING  N  N  51  
A6L  C18  H34  SING  N  N  52  
A6L  O    C1   SING  N  N  53  
A6L  C1   C2   SING  N  N  54  
A6L  C2   C19  SING  N  N  55  
A6L  C19  O2   SING  N  N  56  
A6L  C2   O1   SING  N  N  57  
A6L  C1   H3   SING  N  N  58  
A6L  C1   H35  SING  N  N  59  
A6L  C2   H36  SING  N  N  60  
A6L  C19  H37  SING  N  N  61  
A6L  C19  H38  SING  N  N  62  
A6L  O2   H39  SING  N  N  63  
A6L  O1   H40  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
A6L  SMILES            ACDLabs               12.01  "C(C(OCC(CO)O)=O)CCCCCC\C=C/CCCCCCCC"  
A6L  InChI             InChI                 1.03   "InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-"  
A6L  InChIKey          InChI                 1.03   RZRNAYUHWVFMIP-KTKRTIGZSA-N  
A6L  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO"  
A6L  SMILES            CACTVS                3.385  "CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO"  
A6L  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O"  
A6L  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCCCCC=CCCCCCCCC(=O)OCC(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
A6L  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,3-dihydroxypropyl (9Z)-octadec-9-enoate"  
A6L  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2,3-bis(oxidanyl)propyl (~{Z})-octadec-9-enoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A6L  "Create component"  2018-10-02  PDBJ  
A6L  "Initial release"   2019-02-13  RCSB  
A6L  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     A6L
_pdbx_chem_comp_synonyms.name        monoolein
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
