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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM045717: (3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)
53416071 -OEChem-10101916383D 46 48 0 1 0 0 0 0 0999 V2000 1.7596 4.9043 -0.1641 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -1.8172 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 0.5019 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -0.6127 2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -3.2260 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -0.6903 0.3916 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0021 -1.4820 -0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7155 -1.0433 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.9822 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -2.5527 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -1.2917 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 0.8148 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 1.5793 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 1.4320 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 2.9606 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 2.8135 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -1.2411 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 3.5777 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -1.2159 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 -0.6814 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -0.6309 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -0.0965 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.0712 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 1.0511 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.0183 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -1.1583 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -0.6382 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.5737 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -3.5198 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -3.4251 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -2.9552 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -2.7683 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -0.2300 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -1.8433 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 -2.8759 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.1110 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 0.8835 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 3.5561 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 3.2957 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -1.6536 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -0.7068 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 0.3126 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -1.0439 3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 1.8807 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 0.2785 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 1.4658 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53416071 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 116 209 318 303 87 337 314 324 146 70 32 224 5 213 188 315 76 280 219 238 227 284 320 316 261 170 77 121 306 165 206 212 134 132 231 37 233 71 275 133 41 305 74 319 157 301 58 293 145 210 89 154 292 234 334 83 26 201 329 182 216 323 149 172 295 34 68 311 260 291 285 298 313 28 307 164 272 73 72 326 225 166 61 304 109 321 156 163 281 308 46 25 167 176 240 103 198 251 269 131 50 215 49 98 180 294 160 243 230 55 159 92 195 287 221 158 220 282 207 317 106 175 236 126 62 262 81 196 252 214 69 254 152 123 193 336 309 129 67 332 31 14 325 36 91 142 112 27 267 44 53 171 228 203 150 124 130 119 300 174 229 288 111 141 135 226 153 79 289 95 248 64 45 265 139 312 266 114 331 104 187 256 232 183 242 137 204 277 128 247 108 290 65 302 105 211 54 162 235 147 19 16 245 244 148 115 246 122 161 96 99 66 191 217 253 202 30 286 271 239 273 60 297 184 56 274 205 3 310 328 102 40 263 169 110 138 179 264 186 13 296 181 48 178 140 189 43 208 327 59 10 86 33 63 120 15 88 17 279 85 299 268 199 20 21 335 94 177 4 223 80 1 185 276 117 333 107 51 39 23 259 200 278 78 100 218 125 113 127 97 237 322 192 241 6 151 75 22 190 283 222 42 197 155 9 255 24 12 90 57 84 136 8 118 270 47 11 7 101 18 250 168 257 93 29 38 35 258 143 249 82 173 330 144 52 194 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.19 10 0.27 11 0.28 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.19 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.9 6 0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 12 13 14 15 16 18 rings 6 17 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 032F108700000002 > <PUBCHEM_MMFF94_ENERGY> 72.8493 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17830202407643390028 10688039 33 18193834834807470470 10937287 8 17834390503136859916 11456790 92 17898291607209999729 11545043 162 17530975661584783851 11640471 11 17560235963095106719 12166972 35 18059848437940806171 12403259 327 17967805029297501931 12633257 1 18041541633440916682 12788726 201 18046907079093218626 128993 33 17838061755292274788 13004483 165 18193823848434485258 13134695 92 18410003308974065606 13583140 156 18335146414346269083 13878862 14 18263057999781008533 14251764 38 18410292489592136277 14466204 15 18120366558618571235 14713325 29 16465031376565300068 14790565 3 18121776407878885096 14866123 147 16389859294818124186 14955137 171 18339369664610390434 151778 21 18264778837908793637 15238133 3 18118129073635523679 15295992 7 18187366511138676435 15420108 30 17842247502345507986 15463212 79 17329979712988734168 15848702 68 18410854377949527148 1601671 61 18411975897722866210 17868525 174 18262228924483366121 1813 80 18057335989600212566 18335252 114 18123733289647143261 18785283 64 18337392741811917139 192875 21 18130786720488309835 20465049 17 17982480331489252614 20739085 24 18341322354195375882 21033650 10 15266798658127065923 21315764 21 18412541025019641545 21475661 188 18261945276897210845 21524375 3 17766561627003977950 21641784 216 18121802542907148366 21860390 5 18272371949145598854 23175994 123 18263366888880003351 23559900 14 18335137575218911347 345986 75 17463388544043957978 474 4 18273210915552416807 513202 73 17622736319156721086 5252454 2 18052831530652048833 5283268 108 18267583503387893422 5895379 119 15625958541964996042 6442390 28 17544212917967810394 6823239 73 16660368086318413765 7399639 24 17685784914141882451 7808743 9 17113822345365213548 81228 2 17834118537760743022 8509985 295 18336541620985683086 9971528 1 18059571326577366046 9981440 41 17835786865686713345 > <PUBCHEM_SHAPE_MULTIPOLES> 464.05 9.43 4.44 1.54 14.21 4.45 -0.36 -1.29 -0.69 -6.98 0.28 0.77 -0.09 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.933 > <PUBCHEM_SHAPE_VOLUME> 258.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045717: (3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)
