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Showing structure for BMDB0096211 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-4'-O-glucuronide)
124202098 -OEChem-10201915493D 51 53 0 1 0 0 0 0 0999 V2000 2.4267 0.5634 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -1.4727 0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 -1.3640 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -2.7918 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 1.4511 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 1.0698 -0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 3.5454 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 2.9400 1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 0.5440 2.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -3.3398 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 2.9787 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -0.7487 -1.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4957 -1.5111 -0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5516 0.7219 -0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1770 -0.7637 0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1722 1.3272 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6396 -0.3209 -0.6954 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0938 -0.5054 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 -1.1696 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 2.6661 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 0.8126 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 -1.2497 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -1.3990 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -0.3824 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 1.7638 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -0.3077 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.3409 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.2662 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.5497 2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -0.8401 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -1.6918 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 0.8176 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -0.7260 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 1.4455 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -0.5038 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 -0.6283 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2656 -1.3683 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6062 -2.1878 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 -0.7779 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4775 1.0740 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 0.8185 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 -1.2858 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -2.6549 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 1.3746 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 0.4598 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -2.9990 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 4.4318 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.8946 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 2.1811 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 1.1201 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 2.1995 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 10 27 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124202098 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 58 213 153 251 4 187 270 253 21 127 221 280 279 269 48 107 265 3 62 262 159 252 33 250 165 151 208 115 89 254 210 281 20 37 259 110 95 18 189 190 233 175 32 228 49 113 274 29 136 105 78 271 196 230 45 148 30 35 244 232 247 14 31 126 55 240 24 12 177 74 229 109 183 161 133 56 272 149 104 242 162 71 121 226 41 102 64 65 192 132 179 207 44 239 22 146 256 125 275 258 216 217 82 171 197 135 85 218 249 5 203 261 54 176 273 215 92 84 112 34 50 224 96 267 248 184 129 231 36 268 73 28 9 99 223 206 124 47 114 278 143 147 186 144 75 214 188 141 277 70 170 72 152 174 199 91 246 117 263 155 10 38 209 131 1 163 53 172 169 86 137 13 43 25 111 255 205 108 6 164 87 40 17 63 211 237 220 182 101 202 180 8 116 61 16 195 173 77 122 212 46 90 198 266 51 257 19 168 225 11 139 123 67 194 94 200 157 134 236 27 264 276 167 79 166 142 160 219 243 191 185 201 150 130 93 100 193 238 260 60 120 156 106 138 52 145 15 39 97 119 204 158 7 42 76 118 140 69 128 178 88 235 81 245 83 103 154 234 227 23 222 57 26 80 181 66 98 68 59 241 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.56 10 -0.53 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.56 16 0.34 17 0.28 19 0.14 2 -0.36 20 0.66 21 0.06 22 -0.14 23 0.08 24 0.08 25 0.66 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.68 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.5 48 0.45 5 -0.68 6 -0.43 7 -0.65 8 -0.57 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 20 anion 5 6 17 18 21 25 rings 6 1 12 13 14 15 16 rings 6 22 23 24 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 18 > <PUBCHEM_CONFORMER_ID> 07672C7200000002 > <PUBCHEM_MMFF94_ENERGY> 83.4563 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.417 > <PUBCHEM_SHAPE_FINGERPRINT> 10674148 151 13695877987759478018 12633257 1 14634869803059429807 13690498 29 18058160804100295215 13944108 23 17758672253128632493 14251751 18 12463571781569200703 14415361 349 16982058986108270567 14468879 13 18042127716235770537 14528608 73 18408315580353460647 14739800 52 17458888402081187249 14848178 5 12895065232949296077 14931854 50 18272104807234507316 15183329 4 18409448046938205559 15238133 3 16226044535433343452 15510800 12 12966840299690928621 15975801 100 16807285796559030796 17959699 21 18335701675801237083 1813 80 14476960108100233553 20715895 44 18410283696954609883 20775438 99 17057490877249755047 21033648 144 18197508517524335834 21033648 29 17895196661532551168 21792965 106 18042974353924789428 21859007 373 18335405864672461944 22182313 1 17771890899861256819 22289505 5 18409170991757149230 22393880 68 18408602599695373163 23536364 44 17774721970635800881 23559900 14 18131637820130325466 2838139 119 18040713641366765621 312425 54 9078840723105426397 3388396 114 17488752322981590552 44317340 157 18272087236528287865 6669772 16 17200773760692935561 7970288 3 10949845506201632860 > <PUBCHEM_SHAPE_MULTIPOLES> 532.24 14.23 3.51 1.81 10.48 1.16 -1.01 6.92 10.18 -1.96 0.42 0.47 0.82 1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1136.243 > <PUBCHEM_SHAPE_VOLUME> 294.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096211 (5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-4'-O-glucuronide)
