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Showing structure for CHEM027727: Fragransol A
14015411 -OEChem-09042105283D 53 55 0 1 0 0 0 0 0999 V2000 -0.5796 -1.0657 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -2.7607 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -0.0710 1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 1.6199 -1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 1.2265 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -0.8381 1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.1359 0.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3158 0.1859 -0.7287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8260 0.5480 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -0.7136 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 2.5981 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 1.0406 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 -0.0844 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 0.2417 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -1.5263 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 0.7447 0.5835 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0629 -1.0341 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 0.8118 -0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7803 0.7018 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -1.1205 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 0.4519 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 1.3637 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -1.3702 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 -0.5841 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -3.8552 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -0.0444 2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4151 2.3978 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 1.0088 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 0.5854 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 3.2356 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 2.9375 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 2.7646 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 2.0193 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 1.7690 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -1.6564 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -0.1912 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 1.5102 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.7390 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6256 1.4328 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.7339 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 2.3782 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 -2.1789 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 2.5103 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -3.9536 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -3.7180 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -4.7707 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 0.9788 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -0.6500 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -0.4896 3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5642 -1.5885 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 2.1339 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 2.9036 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5591 3.0797 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14015411 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 307 247 232 195 266 55 294 320 211 25 88 67 133 252 319 169 230 310 296 289 106 188 72 192 97 206 152 309 69 210 323 216 199 302 208 328 262 182 22 301 186 330 311 306 121 191 283 304 258 168 58 269 246 157 259 21 248 172 295 280 78 227 107 151 314 124 175 173 84 163 321 154 114 178 145 148 263 44 89 51 167 325 153 174 194 287 61 87 143 317 235 312 189 315 128 237 256 158 297 223 219 187 166 255 238 62 56 234 278 100 45 231 267 180 95 313 59 110 329 196 48 71 52 165 63 299 54 83 273 171 28 50 324 127 98 290 286 24 112 123 226 300 12 239 129 155 122 103 94 118 243 181 137 35 176 115 282 39 233 205 250 209 185 76 272 318 57 316 249 70 228 104 41 236 9 65 214 126 183 147 281 130 162 119 308 303 298 19 274 91 16 279 134 60 204 117 86 292 38 215 90 125 8 184 245 293 222 177 138 197 74 242 102 190 261 47 75 17 46 93 305 113 101 275 4 221 11 164 77 5 149 34 253 257 27 217 109 144 37 31 116 15 26 241 23 85 212 131 135 156 179 136 30 79 140 229 160 108 224 326 6 198 161 7 200 66 81 285 159 322 13 68 220 82 203 251 43 268 105 193 201 277 49 288 120 2 260 3 141 96 207 1 218 42 73 40 291 20 202 271 254 32 111 64 244 53 14 270 29 240 150 92 18 327 142 265 132 139 264 99 80 170 213 33 146 284 276 36 225 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.08 12 -0.15 13 -0.14 14 -0.14 15 0.08 16 0.42 17 -0.15 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.56 33 0.15 35 0.15 37 0.15 38 0.15 4 -0.68 42 0.15 43 0.4 5 -0.36 50 0.45 6 -0.53 7 0.14 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 6 13 19 20 21 23 24 rings 6 9 10 12 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00D5DBB30000000A > <PUBCHEM_MMFF94_ENERGY> 103.808 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.852 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114187415483419673 10835480 77 18336827503290033693 10906281 52 18262533532096202917 11089746 13 16343984714752894248 11315181 36 17676206905739731733 11488393 25 17416140386410079270 11719270 70 18412259519619320110 11963148 33 18336823190500121514 12166972 35 11167940277384193722 12236239 1 16443060595488811009 12596602 18 17675922101245644897 12788726 201 18335700511823552024 13140716 1 18127684048697757856 13583140 156 16951666130366996278 14251764 18 18113900477281570761 14341114 328 18040991856415890850 14790565 3 18195250146627284132 15081414 286 18202012009846206133 15927050 60 17619354650801749284 1601671 61 18413389856153260252 17980427 23 17604153726110669911 18681886 176 18336830900735875636 19784866 170 18412265046946395838 20505436 4 18042122219722350386 21033648 29 18059564794169193721 21033650 10 16517386365887129093 21421861 104 18043241349479119738 21781051 124 18337124440333931334 220451 1 16877944927527132232 22182313 1 18198335169864116188 22224240 67 18272087248733104130 22956985 138 18048030779998339786 23522609 53 17532112560476143053 23559900 14 18190187788850365671 23569914 152 16192005549386796677 23569914 2 13683455575305769930 23569943 247 16701198364980943838 3178227 256 18342464780561458192 3411729 13 18336826403398779338 34934 24 18341608201074461895 4072396 5 18339911650316464250 4073 2 18335426738582448011 4325135 7 17530966925236110100 4340502 62 16950278538371541378 465052 167 18113897169834876274 5104073 3 18198626528087874851 5486654 2 18340777034739741814 59755656 215 18059860537037473268 59755656 520 17274825787314371863 6669772 16 17918001568603327190 7226269 152 18186799154586116177 9658208 31 17916862556076815782 > <PUBCHEM_SHAPE_MULTIPOLES> 520.43 16.1 2.61 1.37 6.35 1.71 0.77 -7.16 2.56 -0.06 -0.71 -1.56 0.18 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1113.167 > <PUBCHEM_SHAPE_VOLUME> 291.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027727: Fragransol A
