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Showing structure for CHEM026830: Epifisetinidol-(4beta->8)-catechin
14332863 -OEChem-09042104143D 67 72 0 1 0 0 0 0 0999 V2000 -1.8648 -1.5574 -0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.6087 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 2.0381 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 2.1776 3.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 3.3257 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 4.7679 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -4.1840 -2.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -0.7594 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1174 -0.7790 2.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.6008 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -3.5379 1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.9591 -1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8553 0.8923 -0.6931 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3679 1.9718 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 -0.3866 -0.9429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0674 -0.4158 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 1.7648 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 2.7058 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 1.5230 2.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3850 0.2946 1.9515 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6326 2.5004 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -1.5727 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 3.1090 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -0.4919 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 3.8397 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -0.5592 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 4.0417 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.7322 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -2.8333 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -1.8193 -2.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -0.5782 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -0.5012 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -2.9555 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -0.6992 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -1.7021 2.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 -0.6745 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 -0.5974 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0533 -0.6841 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -1.6412 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -2.6440 2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -2.6135 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.2919 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 0.9310 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -0.3972 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.2311 3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -0.2020 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 2.1195 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 3.4560 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 0.3129 -3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 4.9269 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 1.9938 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -3.7229 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -1.8982 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 -0.5705 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -0.4482 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 2.3792 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.0512 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -1.7348 3.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 4.1625 -3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 5.4774 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -0.6075 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -3.3985 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -4.0807 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4379 -0.7381 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9289 -0.8302 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.8697 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -3.3681 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 23 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 33 1 0 0 0 0 7 63 1 0 0 0 0 8 36 1 0 0 0 0 8 64 1 0 0 0 0 9 38 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 10 66 1 0 0 0 0 11 41 1 0 0 0 0 11 67 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 15 44 1 0 0 0 0 16 22 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 28 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 36 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 55 1 0 0 0 0 34 39 1 0 0 0 0 34 57 1 0 0 0 0 35 40 2 0 0 0 0 35 58 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14332863 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 12 50 3 342 151 328 23 121 270 187 176 94 253 321 222 249 107 230 220 285 302 216 167 49 269 99 274 128 48 300 173 335 126 186 136 343 333 229 106 41 339 1 156 18 168 291 14 196 309 202 53 275 295 273 56 103 9 245 178 95 51 294 325 336 210 38 135 40 292 112 2 124 288 261 264 263 344 286 75 26 226 244 197 315 92 182 208 271 206 284 308 71 227 247 320 282 272 123 340 130 219 19 345 143 155 204 312 110 166 221 162 324 29 189 331 289 235 183 113 127 117 172 149 209 349 169 111 88 298 251 310 255 193 233 191 341 45 27 154 4 114 305 97 28 164 109 147 184 252 212 140 259 203 313 146 351 338 52 30 287 314 47 276 316 101 185 85 77 63 348 119 79 98 237 65 231 337 90 170 145 62 64 57 144 80 346 91 134 268 129 93 152 73 132 165 238 214 207 334 180 59 5 34 326 15 86 82 332 246 330 194 301 120 257 54 116 10 142 215 139 102 157 188 293 72 211 105 8 303 213 6 74 250 318 78 33 11 174 350 192 108 262 248 89 179 87 158 241 299 138 265 16 148 171 243 217 311 55 260 283 234 61 100 17 137 317 163 69 205 254 240 76 60 44 13 46 67 266 218 296 277 96 32 35 161 133 281 306 279 159 36 141 256 81 225 68 39 304 125 200 278 22 70 122 160 177 104 267 239 24 290 327 280 84 201 43 31 223 131 236 228 347 329 258 199 224 21 181 297 83 58 115 322 190 37 153 118 25 232 7 307 319 195 66 150 20 198 175 42 323 242 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 60 1 -0.36 10 -0.53 11 -0.53 12 0.29 13 0.28 14 -0.14 15 0.42 16 -0.14 17 0.08 18 -0.14 19 0.28 2 -0.36 20 0.42 21 0.14 22 0.08 23 0.08 24 -0.14 25 0.08 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.08 39 0.08 4 -0.68 40 -0.15 41 0.08 49 0.15 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.15 62 0.15 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 12 13 15 16 22 rings 6 14 17 18 23 25 27 rings 6 16 22 26 29 30 33 rings 6 2 17 18 19 20 21 rings 6 24 31 32 36 37 38 rings 6 28 34 35 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 986 > <PUBCHEM_CONFORMER_ID> 00DAB3BF0000000C > <PUBCHEM_MMFF94_ENERGY> 129.9441 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.502 > <PUBCHEM_SHAPE_FINGERPRINT> 10010297 198 18117832428987284807 11399939 17 18129093609915837943 12047536 79 18261970609062748521 12156800 1 17540842502279422264 12422481 6 18201146668752423047 12633257 1 18059563702973446835 13636023 51 18262800795431910745 15064986 96 18272359833048286749 15324884 4 17834914700143603888 17974551 9 16270206441174513962 19319366 153 18122619719668540200 23559900 14 16732704965585825723 244849 19 17387105711782947263 24941158 1 17606709021282996321 25222932 49 17390523140267857163 27425 322 17248375020484216052 3380486 145 17842253905313357854 3388396 114 7781242214140987554 4616759 239 16179606262082058575 563151 248 18052535766741533780 563151 40 17835244820009605780 57527358 35 16951412014358478446 57527585 103 17119728380895108606 6669772 16 17607265412937141084 6823239 73 15502378958673807155 9896288 288 17547856716518423430 > <PUBCHEM_SHAPE_MULTIPOLES> 779.2 11.26 5.02 3.56 22.75 3.29 -0.12 -8 -8.51 -7.92 2 -1.16 -0.96 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1752.042 > <PUBCHEM_SHAPE_VOLUME> 405.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026830: Epifisetinidol-(4beta->8)-catechin
