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Showing structure for BMDB0096221 (rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate)
131769845 -OEChem-10191916363D 77 78 0 1 0 0 0 0 0999 V2000 -4.2213 0.3887 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 -1.7824 0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4813 -1.1153 0.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4846 -1.4811 -2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5435 -3.5140 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -4.5435 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -4.1631 1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3176 -2.0041 0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6099 -1.7209 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 3.7431 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 3.4111 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 1.0347 1.0866 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0407 2.3162 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 2.4601 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.2370 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -0.4678 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8398 4.5949 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 4.6057 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 -0.5200 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2471 -1.3356 -1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6225 -2.7029 -1.0328 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3572 -2.4985 -0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2511 -0.0622 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 2.6557 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 2.0124 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 -3.8043 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 2.1484 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 3.1058 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 1.4139 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 1.3864 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 0.6097 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 0.5084 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 1.3566 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 -0.3303 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1395 -0.6105 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 -2.4262 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6461 -3.9062 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 4.3092 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 3.0889 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 0.3828 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 2.6390 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 2.1582 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -0.0826 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 5.4146 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 5.4770 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 4.9548 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 4.0259 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 4.0069 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 5.0879 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7915 0.4882 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 -0.7765 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -3.2322 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -1.9609 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.9035 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 -0.2707 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -0.0843 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 3.3201 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6195 -0.5483 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 1.3794 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3144 -2.0000 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 -3.5754 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -5.4051 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 4.1198 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 3.1739 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 2.7964 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.7509 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 2.0217 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -0.0182 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 2.4194 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 1.1005 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5401 1.2399 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1828 -0.8953 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6117 -0.3372 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 -0.0525 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1902 -4.4252 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1208 -4.1469 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6851 -4.2355 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 58 1 0 0 0 0 4 20 1 0 0 0 0 4 60 1 0 0 0 0 5 21 1 0 0 0 0 5 61 1 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 26 2 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 36 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 44 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131769845 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 40 61 45 51 43 59 47 10 11 29 58 8 53 54 30 36 35 12 22 24 48 6 34 57 50 62 55 25 41 16 7 27 38 32 28 3 23 19 37 44 21 52 9 20 42 60 26 49 46 17 5 33 13 56 14 18 39 2 31 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 0.14 12 0.42 14 -0.14 15 -0.28 16 0.56 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.14 24 -0.15 25 -0.15 26 0.66 27 -0.14 28 0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 0.14 34 -0.29 35 0.42 36 0.66 37 0.06 4 -0.68 5 -0.68 57 0.15 58 0.4 59 0.15 6 -0.65 60 0.4 61 0.4 62 0.5 66 0.15 67 0.15 68 0.15 7 -0.57 72 0.15 8 -0.43 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 10 17 18 hydrophobe 3 6 7 26 anion 6 10 11 12 13 14 15 rings 6 2 16 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 11 > <PUBCHEM_CONFORMER_ID> 07DAA5F500000001 > <PUBCHEM_MMFF94_ENERGY> 89.9955 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.406 > <PUBCHEM_SHAPE_FINGERPRINT> 10100884 174 18409167732046277002 10258705 36 18054233121481388158 11135609 99 18410855495168726940 11672396 167 18409164386577287846 1200032 147 8539221800598340089 12013929 27 17823138011281309055 12013929 94 18413672406100513240 12498461 61 18340205198130077392 12645989 146 18408609171444034156 12838863 1 18130218380857769903 13008946 119 17913498931107432769 13782708 43 18060146482912303376 14068700 675 18335984258959482420 14279260 333 18412821378977726159 14344974 204 18412829080065487054 15530121 191 10954331548910019662 15538507 19 18341614764354748280 16989713 51 18113898205202199948 17324776 126 17983566691638259175 23559900 14 17909263926075756241 23569914 152 17982424274484305263 23569943 247 18054793060478267363 24983565 74 18118112577690513954 25025965 108 17988912401192253143 32027 91 18126284392757152489 3504750 166 18408604734637276996 397830 11 18201148936991729416 4280585 95 18341615983998105893 4353968 344 18336543829236897420 4516262 110 11239727335458471801 45377200 153 18409729531333403186 4616759 239 17560807571771695800 57676310 51 18261671463889650642 > <PUBCHEM_SHAPE_MULTIPOLES> 708.62 32.46 6.7 1.27 111.37 1.44 0.22 40.87 -0.36 -7.03 0.24 -1.47 -0.36 -3.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1449.505 > <PUBCHEM_SHAPE_VOLUME> 405.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096221 (rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate)
