data_HHG
# 
_chem_comp.id                                    HHG 
_chem_comp.name                                  "(2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-05 
_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                        270.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HHG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y9T 
_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 
HHG O2P O2P O 0 1 N N N 14.822 43.672 8.610  -6.150 -0.677 0.470  O2P HHG 1  
HHG P   P   P 0 1 N N N 15.750 44.252 9.660  -4.855 0.188  0.064  P   HHG 2  
HHG O4P O4P O 0 1 N N N 15.030 44.632 10.939 -4.897 0.489  -1.385 O4P HHG 3  
HHG O1P O1P O 0 1 N N N 16.721 45.311 9.172  -4.846 1.565  0.898  O1P HHG 4  
HHG O3P O3P O 0 1 N N N 16.667 42.988 10.078 -3.522 -0.651 0.399  O3P HHG 5  
HHG C1  C1  C 0 1 N N N 17.262 42.141 9.100  -2.418 0.114  -0.089 C1  HHG 6  
HHG C2  C2  C 0 1 N N S 18.774 42.199 9.278  -1.114 -0.631 0.200  C2  HHG 7  
HHG O2  O2  O 0 1 N N N 19.141 41.508 10.486 -1.087 -1.851 -0.545 O2  HHG 8  
HHG C3  C3  C 0 1 N N N 19.450 41.569 8.060  0.074  0.242  -0.209 C3  HHG 9  
HHG O3  O3  O 0 1 N N N 20.851 41.819 8.155  1.312  -0.414 0.172  O3  HHG 10 
HHG C4  C4  C 0 1 N N N 21.781 41.557 7.067  2.490  0.173  -0.089 C4  HHG 11 
HHG O1  O1  O 0 1 N N N 21.376 41.123 5.992  2.522  1.246  -0.642 O1  HHG 12 
HHG C5  C5  C 0 1 N N N 23.247 41.836 7.317  3.775  -0.508 0.307  C5  HHG 13 
HHG C6  C6  C 0 1 N N N 24.097 41.513 6.099  4.963  0.365  -0.102 C6  HHG 14 
HHG C7  C7  C 0 1 N N N 25.189 42.561 5.941  6.267  -0.326 0.300  C7  HHG 15 
HHG C8  C8  C 0 1 N N N 24.987 43.380 4.674  7.454  0.547  -0.109 C8  HHG 16 
HHG C9  C9  C 0 1 N N N 25.727 42.855 3.461  8.759  -0.144 0.294  C9  HHG 17 
HHG H2P H2P H 0 1 N N N 15.273 43.434 7.809  -6.924 -0.140 0.253  H2P HHG 18 
HHG H1P H1P H 0 1 N N N 17.302 45.674 9.830  -4.819 1.325  1.834  H1P HHG 19 
HHG H11 1H1 H 0 1 N N N 16.941 42.391 8.062  -2.400 1.084  0.408  H11 HHG 20 
HHG H12 2H1 H 0 1 N N N 16.865 41.100 9.134  -2.524 0.259  -1.164 H12 HHG 21 
HHG H2  H2  H 0 1 N N N 19.110 43.259 9.363  -1.051 -0.854 1.265  H2  HHG 22 
HHG HO2 HO2 H 0 1 N N N 20.084 41.544 10.597 -1.145 -1.609 -1.479 HO2 HHG 23 
HHG H31 1H3 H 0 1 N N N 19.014 41.919 7.095  0.005  1.208  0.292  H31 HHG 24 
HHG H32 2H3 H 0 1 N N N 19.212 40.486 7.947  0.060  0.392  -1.289 H32 HHG 25 
HHG H51 1H5 H 0 1 N N N 23.614 41.299 8.223  3.844  -1.474 -0.194 H51 HHG 26 
HHG H52 2H5 H 0 1 N N N 23.409 42.885 7.659  3.789  -0.658 1.387  H52 HHG 27 
HHG H61 1H6 H 0 1 N N N 23.482 41.405 5.175  4.893  1.330  0.399  H61 HHG 28 
HHG H62 2H6 H 0 1 N N N 24.511 40.479 6.139  4.949  0.514  -1.182 H62 HHG 29 
HHG H71 1H7 H 0 1 N N N 26.205 42.103 5.975  6.336  -1.292 -0.201 H71 HHG 30 
HHG H72 2H7 H 0 1 N N N 25.265 43.213 6.843  6.281  -0.476 1.380  H72 HHG 31 
HHG H81 1H8 H 0 1 N N N 25.250 44.448 4.857  7.385  1.512  0.393  H81 HHG 32 
HHG H82 2H8 H 0 1 N N N 23.900 43.486 4.450  7.441  0.697  -1.188 H82 HHG 33 
HHG H91 1H9 H 0 1 N N N 25.464 41.787 3.279  9.605  0.478  0.002  H91 HHG 34 
HHG H92 2H9 H 0 1 N N N 25.579 43.455 2.533  8.773  -0.294 1.373  H92 HHG 35 
HHG H93 3H9 H 0 1 N N N 26.814 42.749 3.685  8.828  -1.110 -0.208 H93 HHG 36 
# 
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 
HHG O2P P   SING N N 1  
HHG O2P H2P SING N N 2  
HHG P   O4P DOUB N N 3  
HHG P   O1P SING N N 4  
HHG P   O3P SING N N 5  
HHG O1P H1P SING N N 6  
HHG O3P C1  SING N N 7  
HHG C1  C2  SING N N 8  
HHG C1  H11 SING N N 9  
HHG C1  H12 SING N N 10 
HHG C2  O2  SING N N 11 
HHG C2  C3  SING N N 12 
HHG C2  H2  SING N N 13 
HHG O2  HO2 SING N N 14 
HHG C3  O3  SING N N 15 
HHG C3  H31 SING N N 16 
HHG C3  H32 SING N N 17 
HHG O3  C4  SING N N 18 
HHG C4  O1  DOUB N N 19 
HHG C4  C5  SING N N 20 
HHG C5  C6  SING N N 21 
HHG C5  H51 SING N N 22 
HHG C5  H52 SING N N 23 
HHG C6  C7  SING N N 24 
HHG C6  H61 SING N N 25 
HHG C6  H62 SING N N 26 
HHG C7  C8  SING N N 27 
HHG C7  H71 SING N N 28 
HHG C7  H72 SING N N 29 
HHG C8  C9  SING N N 30 
HHG C8  H81 SING N N 31 
HHG C8  H82 SING N N 32 
HHG C9  H91 SING N N 33 
HHG C9  H92 SING N N 34 
HHG C9  H93 SING N N 35 
# 
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 
HHG SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)COC(=O)CCCCC                                                                                    
HHG InChI            InChI                1.02b InChI=1/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1/f/h12-13H 
HHG InChIKey         InChI                1.02b FIMVTNBZKNVWDN-HHXMVNHRDD                                                                                      
HHG SMILES_CANONICAL CACTVS               3.341 CCCCCC(=O)OC[C@H](O)CO[P](O)(O)=O                                                                              
HHG SMILES           CACTVS               3.341 CCCCCC(=O)OC[CH](O)CO[P](O)(O)=O                                                                               
HHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O                                                                               
HHG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OCC(COP(=O)(O)O)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 
HHG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-hydroxy-3-(phosphonooxy)propyl hexanoate"  
HHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxy-3-phosphonooxy-propyl] hexanoate" 
# 
