data_MAY
# 
_chem_comp.id                                    MAY 
_chem_comp.name                                  "METHYL ARACHIDONYL FLUOROPHOSPHONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H36 F O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MAFP 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-01 
_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                        370.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAY 
_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        ? 
_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 
MAY O1   O1   O 0 1 N N N 17.418 -23.902 21.877 4.353  4.444  -5.075 O1   MAY 1  
MAY P1   P1   P 0 1 N N R 18.355 -23.784 23.209 5.526  3.675  -5.590 P1   MAY 2  
MAY O2   O2   O 0 1 N N N 17.524 -23.990 24.789 6.207  4.326  -6.901 O2   MAY 3  
MAY CM   CM   C 0 1 N N N 16.121 -23.763 24.737 7.295  3.673  -7.532 CM   MAY 4  
MAY C1   C1   C 0 1 N N N 20.140 -23.428 22.827 6.872  3.590  -4.393 C1   MAY 5  
MAY C2   C2   C 0 1 N N N 21.016 -22.936 23.960 6.525  2.926  -3.067 C2   MAY 6  
MAY C3   C3   C 0 1 N N N 21.195 -21.426 23.923 6.010  1.487  -3.188 C3   MAY 7  
MAY C4   C4   C 0 1 N N N 22.478 -20.967 23.234 5.625  0.795  -1.878 C4   MAY 8  
MAY C5   C5   C 0 1 N N N 23.511 -20.591 24.289 5.169  -0.621 -2.078 C5   MAY 9  
MAY C6   C6   C 0 1 N N N 24.118 -19.401 24.448 3.885  -0.987 -2.205 C6   MAY 10 
MAY C7   C7   C 0 1 N N N 23.834 -18.200 23.590 2.735  -0.024 -2.164 C7   MAY 11 
MAY C8   C8   C 0 1 N N N 22.854 -17.325 24.313 1.780  -0.360 -1.057 C8   MAY 12 
MAY C9   C9   C 0 1 N N N 22.623 -16.079 23.912 0.640  0.308  -0.823 C9   MAY 13 
MAY C10  C10  C 0 1 N N N 23.328 -15.473 22.728 0.177  1.478  -1.642 C10  MAY 14 
MAY C11  C11  C 0 1 N N N 22.297 -14.958 21.752 0.093  2.726  -0.812 C11  MAY 15 
MAY C12  C12  C 0 1 N N N 22.549 -14.849 20.437 0.811  3.835  -1.054 C12  MAY 16 
MAY C13  C13  C 0 1 N N N 23.859 -15.221 19.780 1.810  4.058  -2.159 C13  MAY 17 
MAY C14  C14  C 0 1 N N N 23.567 -16.440 18.946 1.540  5.242  -3.041 C14  MAY 18 
MAY C15  C15  C 0 1 N N N 24.047 -16.646 17.720 0.842  5.177  -4.185 C15  MAY 19 
MAY C16  C16  C 0 1 N N N 24.963 -15.683 17.021 0.246  3.908  -4.723 C16  MAY 20 
MAY C17  C17  C 0 1 N N N 26.432 -16.141 17.121 1.223  3.115  -5.597 C17  MAY 21 
MAY C18  C18  C 0 1 N N N 27.318 -15.137 17.849 0.620  1.831  -6.173 C18  MAY 22 
MAY C19  C19  C 0 1 N N N 27.315 -13.768 17.148 1.627  1.097  -7.060 C19  MAY 23 
MAY C20  C20  C 0 1 N N N 27.720 -12.688 18.129 1.027  -0.164 -7.660 C20  MAY 24 
MAY F    F    F 0 1 N N N ?      ?       ?      5.087  2.251  -6.066 F    MAY 25 
MAY HCM1 1HCM H 0 0 N N N 15.605 -23.890 25.717 8.129  3.593  -6.831 HCM1 MAY 26 
MAY HCM2 2HCM H 0 0 N N N 15.902 -22.757 24.307 7.599  4.242  -8.414 HCM2 MAY 27 
MAY HCM3 3HCM H 0 0 N N N 15.648 -24.406 23.958 6.980  2.672  -7.837 HCM3 MAY 28 
MAY H11  1H1  H 0 1 N N N 20.605 -24.331 22.368 7.657  2.998  -4.879 H11  MAY 29 
MAY H12  2H1  H 0 1 N N N 20.197 -22.707 21.977 7.280  4.595  -4.239 H12  MAY 30 
MAY H21  1H2  H 0 1 N N N 20.627 -23.274 24.949 5.721  3.513  -2.606 H21  MAY 31 
MAY H22  2H2  H 0 1 N N N 21.999 -23.460 23.969 7.380  2.979  -2.384 H22  MAY 32 
MAY H31  1H3  H 0 1 N N N 20.306 -20.938 23.458 5.131  1.497  -3.847 H31  MAY 33 
MAY H32  2H3  H 0 1 N N N 21.129 -20.999 24.951 6.764  0.876  -3.700 H32  MAY 34 
MAY H41  1H4  H 0 1 N N N 22.865 -21.725 22.515 4.878  1.389  -1.343 H41  MAY 35 
MAY H42  2H4  H 0 1 N N N 22.295 -20.140 22.508 6.510  0.770  -1.230 H42  MAY 36 
MAY H51  1H5  H 0 1 N N N 23.877 -21.290 25.059 5.945  -1.382 -2.116 H51  MAY 37 
MAY H61  1H6  H 0 1 N N N 24.844 -19.410 25.277 3.640  -2.035 -2.351 H61  MAY 38 
MAY H71  1H7  H 0 1 N N N 24.760 -17.654 23.295 3.087  1.004  -2.018 H71  MAY 39 
MAY H72  2H7  H 0 1 N N N 23.488 -18.476 22.566 2.232  -0.043 -3.139 H72  MAY 40 
MAY H81  1H8  H 0 1 N N N 22.264 -17.617 25.198 2.047  -1.197 -0.415 H81  MAY 41 
MAY H91  1H9  H 0 1 N N N 21.873 -15.566 24.538 0.000  0.000  0.000  H91  MAY 42 
MAY H101 1H10 H 0 0 N N N 24.059 -14.686 23.026 -0.795 1.230  -2.084 H101 MAY 43 
MAY H102 2H10 H 0 0 N N N 24.045 -16.181 22.252 0.860  1.666  -2.480 H102 MAY 44 
MAY H111 1H11 H 0 0 N N N 21.277 -14.635 22.021 -0.596 2.693  0.029  H111 MAY 45 
MAY H121 1H12 H 0 0 N N N 21.675 -14.451 19.893 0.686  4.683  -0.383 H121 MAY 46 
MAY H131 1H13 H 0 0 N N N 24.322 -14.386 19.203 1.863  3.140  -2.758 H131 MAY 47 
MAY H132 2H13 H 0 0 N N N 24.695 -15.364 20.502 2.801  4.189  -1.709 H132 MAY 48 
MAY H141 1H14 H 0 0 N N N 22.928 -17.278 19.270 1.932  6.201  -2.710 H141 MAY 49 
MAY H151 1H15 H 0 0 N N N 23.691 -17.598 17.290 0.695  6.080  -4.772 H151 MAY 50 
MAY H161 1H16 H 0 0 N N N 24.655 -15.519 15.961 -0.657 4.155  -5.294 H161 MAY 51 
MAY H162 2H16 H 0 0 N N N 24.830 -14.642 17.399 -0.080 3.265  -3.895 H162 MAY 52 
MAY H171 1H17 H 0 0 N N N 26.504 -17.149 17.590 2.097  2.856  -4.987 H171 MAY 53 
MAY H172 2H17 H 0 0 N N N 26.844 -16.379 16.113 1.585  3.751  -6.414 H172 MAY 54 
MAY H181 1H18 H 0 0 N N N 27.032 -15.045 18.923 0.305  1.174  -5.353 H181 MAY 55 
MAY H182 2H18 H 0 0 N N N 28.354 -15.526 17.977 -0.274 2.063  -6.763 H182 MAY 56 
MAY H191 1H19 H 0 0 N N N 27.952 -13.764 16.233 1.956  1.757  -7.870 H191 MAY 57 
MAY H192 2H19 H 0 0 N N N 26.335 -13.547 16.662 2.515  0.831  -6.476 H192 MAY 58 
MAY H201 1H20 H 0 0 N N N 27.717 -11.695 17.620 1.765  -0.674 -8.286 H201 MAY 59 
MAY H202 2H20 H 0 0 N N N 27.082 -12.691 19.043 0.159  0.073  -8.283 H202 MAY 60 
MAY H203 3H20 H 0 0 N N N 28.699 -12.908 18.614 0.709  -0.858 -6.876 H203 MAY 61 
# 
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 
MAY O1  P1   DOUB N N 1  
MAY P1  O2   SING N N 2  
MAY P1  C1   SING N N 3  
MAY P1  F    SING N N 4  
MAY O2  CM   SING N N 5  
MAY CM  HCM1 SING N N 6  
MAY CM  HCM2 SING N N 7  
MAY CM  HCM3 SING N N 8  
MAY C1  C2   SING N N 9  
MAY C1  H11  SING N N 10 
MAY C1  H12  SING N N 11 
MAY C2  C3   SING N N 12 
MAY C2  H21  SING N N 13 
MAY C2  H22  SING N N 14 
MAY C3  C4   SING N N 15 
MAY C3  H31  SING N N 16 
MAY C3  H32  SING N N 17 
MAY C4  C5   SING N N 18 
MAY C4  H41  SING N N 19 
MAY C4  H42  SING N N 20 
MAY C5  C6   DOUB N Z 21 
MAY C5  H51  SING N N 22 
MAY C6  C7   SING N N 23 
MAY C6  H61  SING N N 24 
MAY C7  C8   SING N N 25 
MAY C7  H71  SING N N 26 
MAY C7  H72  SING N N 27 
MAY C8  C9   DOUB N Z 28 
MAY C8  H81  SING N N 29 
MAY C9  C10  SING N N 30 
MAY C9  H91  SING N N 31 
MAY C10 C11  SING N N 32 
MAY C10 H101 SING N N 33 
MAY C10 H102 SING N N 34 
MAY C11 C12  DOUB N Z 35 
MAY C11 H111 SING N N 36 
MAY C12 C13  SING N N 37 
MAY C12 H121 SING N N 38 
MAY C13 C14  SING N N 39 
MAY C13 H131 SING N N 40 
MAY C13 H132 SING N N 41 
MAY C14 C15  DOUB N Z 42 
MAY C14 H141 SING N N 43 
MAY C15 C16  SING N N 44 
MAY C15 H151 SING N N 45 
MAY C16 C17  SING N N 46 
MAY C16 H161 SING N N 47 
MAY C16 H162 SING N N 48 
MAY C17 C18  SING N N 49 
MAY C17 H171 SING N N 50 
MAY C17 H172 SING N N 51 
MAY C18 C19  SING N N 52 
MAY C18 H181 SING N N 53 
MAY C18 H182 SING N N 54 
MAY C19 C20  SING N N 55 
MAY C19 H191 SING N N 56 
MAY C19 H192 SING N N 57 
MAY C20 H201 SING N N 58 
MAY C20 H202 SING N N 59 
MAY C20 H203 SING N N 60 
# 
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 
MAY SMILES           ACDLabs              10.04 FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC                                                                                                                                    
MAY InChI            InChI                1.02b InChI=1/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m1/s1 
MAY InChIKey         InChI                1.02b KWKZCGMJGHHOKJ-NTNVCBRRBC                                                                                                                                                     
MAY SMILES_CANONICAL CACTVS               3.341 CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC[P@@](F)(=O)OC                                                                                                                                
MAY SMILES           CACTVS               3.341 CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O)OC                                                                                                                                          
MAY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCP(=O)(OC)F                                                                                                                                    
MAY SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F                                                                                                                                            
# 
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 
MAY "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (R)-(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ylphosphonofluoridoate" 
MAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5Z,8Z,11Z,14Z)-1-(fluoro-methoxy-phosphoryl)icosa-5,8,11,14-tetraene         
# 
