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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM030231: MS 3
100450 -OEChem-09042107433D 52 53 0 0 0 0 0 0 0999 V2000 0.3499 0.1095 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 -1.8877 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 0.9325 -1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 2.6650 2.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 1.8814 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -0.6558 -2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 0.5187 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -0.8997 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 0.3573 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 1.4469 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -0.8215 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.1787 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -2.1736 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 1.3576 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 0.4495 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 2.7199 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -3.1268 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 -3.6040 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 0.9135 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 1.0515 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 1.6386 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 0.0599 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 -4.5590 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -3.1963 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.5050 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -0.0735 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 2.5634 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 0.6489 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -2.6834 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -1.9198 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 2.2015 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 -0.5182 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 1.1067 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0469 3.5682 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 2.9416 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -3.4701 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 -1.5793 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -4.1180 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -5.4938 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -4.8049 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -4.0071 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -2.3206 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -2.9875 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 2.0631 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 0.9790 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -0.7407 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 3.3430 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 2.0100 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 3.0672 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 3.5147 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -1.1968 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 -0.1127 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 16 1 0 0 0 0 4 50 1 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100450 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 216 76 177 160 92 317 260 262 161 195 140 67 104 131 65 323 218 150 186 121 129 250 197 253 90 246 55 205 172 85 91 268 319 190 288 304 225 264 146 79 75 273 249 116 212 113 332 120 187 123 321 261 295 284 235 289 267 139 206 254 145 298 118 164 73 149 207 294 279 313 2 198 61 274 49 72 243 242 193 112 134 182 111 196 327 33 132 135 171 252 211 143 285 210 324 43 137 173 287 259 278 122 148 170 34 98 147 247 127 178 290 93 138 328 214 263 163 286 94 329 144 228 305 152 169 297 203 276 236 307 52 303 176 293 175 220 124 310 281 184 331 142 126 302 315 292 266 245 179 224 219 318 36 217 53 277 128 213 41 296 154 82 157 103 283 209 25 181 167 88 255 222 275 314 199 119 221 155 306 234 257 158 320 189 16 24 309 237 183 84 159 233 280 37 19 174 136 125 300 47 223 202 316 201 325 312 215 102 238 141 20 28 46 96 63 9 226 200 106 248 59 188 130 12 185 291 99 156 265 86 83 311 95 105 244 107 166 165 282 229 29 17 108 240 162 22 301 15 208 230 241 180 270 239 7 70 57 256 326 115 251 66 231 97 271 272 26 40 32 64 35 191 89 44 42 269 204 110 100 81 322 58 30 69 192 133 308 27 18 5 68 109 74 330 48 153 4 101 78 51 194 62 23 299 6 11 50 8 39 227 38 168 258 87 232 151 3 56 13 45 21 117 114 80 14 54 77 71 31 10 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.23 10 -0.14 11 0.08 12 0.08 13 0.28 14 -0.15 15 0.42 16 0.42 17 -0.29 18 -0.28 19 0.09 2 -0.53 20 0.63 21 -0.14 22 0.08 23 0.14 24 0.14 25 -0.15 26 -0.15 27 0.14 28 0.08 3 -0.68 31 0.15 36 0.15 37 0.45 4 -0.68 44 0.15 45 0.4 46 0.15 5 -0.57 50 0.4 51 0.45 52 0.45 6 -0.53 7 -0.53 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 18 23 24 hydrophobe 6 19 21 22 25 26 28 rings 6 8 9 10 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 75 > <PUBCHEM_CONFORMER_ID> 0001886200000001 > <PUBCHEM_MMFF94_ENERGY> 85.8403 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.823 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17843126058963931848 10906281 52 18058470806022574468 10940486 97 17970916785254601836 11045515 52 10807937046140648915 11370993 70 18272651272638988828 11578080 2 14547302549666359959 12422481 6 17752189601300518296 12633257 1 18338221740016152720 12788726 201 17830748907830265615 13140716 1 17833278888349045195 13540713 5 17983286038049028497 17980427 23 17553176837206082343 20197701 30 18411132554549746511 20567600 347 18261112958694019595 21033648 29 18338220639777330073 21421861 104 18048040666774613312 21796203 349 17256558234937929835 23402539 116 18271236222628051725 23558518 356 18270125737258633117 23559900 14 18059287781373606200 25147074 1 18056755422212824697 3380486 145 17338158945274482995 4073 2 18265331897654929896 469060 322 18189917447103600081 5385378 56 18262237695365734121 59554788 281 18334866038337561911 59755656 215 18413105052539731911 79837 15 18262247710739378323 9709674 26 18129949012886989862 > <PUBCHEM_SHAPE_MULTIPOLES> 535.14 10.95 4.32 1.52 3.36 5.51 -0.18 -7.28 1.4 -1.14 -3 0 0.15 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1141.393 > <PUBCHEM_SHAPE_VOLUME> 298.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030231: MS 3
