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Showing structure for CHEM028180: Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)
131751522 -OEChem-09042105543D 78 82 0 1 0 0 0 0 0999 V2000 -1.1094 2.8391 -0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 1.6963 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 5.0466 2.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 3.7407 2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 1.4128 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 0.7711 -1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 4.9198 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 1.4171 -3.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 2.1156 3.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -0.4837 -3.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 1.1957 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -4.2578 3.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -2.2219 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -2.9615 1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 -3.9268 -2.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -4.7587 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 -4.8070 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 3.0973 1.3469 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0040 3.6187 2.0914 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2925 3.1249 1.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1110 3.3822 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2761 3.4146 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2974 2.8495 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 2.8161 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 1.5563 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 3.6546 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 1.0683 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 1.3484 2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 3.1667 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 1.8735 -2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -0.1287 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -0.2838 -2.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 0.7153 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -1.4647 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 -0.7391 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 -0.9424 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -0.7025 3.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -2.3299 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -2.0900 4.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -1.2957 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -2.7375 -2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 -1.6656 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 -1.1786 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -2.9038 3.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -2.3996 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -2.5448 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -3.0318 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -3.8415 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -3.6724 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -3.4714 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 3.6244 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 3.3079 3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 2.0437 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 4.4662 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 4.4963 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 3.0267 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 3.2398 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 5.3361 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 3.5401 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 3.7884 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 -0.0890 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 5.3230 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 0.5196 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.5406 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -0.0862 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -2.9531 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -2.5314 4.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -0.3154 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -2.8967 -3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 -1.3249 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -0.4674 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -4.8276 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 -4.6624 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -1.2796 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -2.1838 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -3.4421 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -5.5530 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -5.2937 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 19 1 0 0 0 0 3 58 1 0 0 0 0 4 20 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 33 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 28 2 0 0 0 0 10 32 2 0 0 0 0 11 33 2 0 0 0 0 12 44 1 0 0 0 0 12 73 1 0 0 0 0 13 45 1 0 0 0 0 13 74 1 0 0 0 0 14 46 1 0 0 0 0 14 75 1 0 0 0 0 15 47 1 0 0 0 0 15 76 1 0 0 0 0 16 49 1 0 0 0 0 16 77 1 0 0 0 0 17 50 1 0 0 0 0 17 78 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 40 2 0 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 35 43 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 44 2 0 0 0 0 38 66 1 0 0 0 0 39 44 1 0 0 0 0 39 67 1 0 0 0 0 40 45 1 0 0 0 0 40 68 1 0 0 0 0 41 48 2 0 0 0 0 41 69 1 0 0 0 0 42 47 1 0 0 0 0 42 70 1 0 0 0 0 43 46 2 0 0 0 0 43 71 1 0 0 0 0 45 49 2 0 0 0 0 46 50 1 0 0 0 0 47 50 2 0 0 0 0 48 49 1 0 0 0 0 48 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751522 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 232 69 102 132 89 296 183 13 230 225 310 39 59 191 27 96 228 179 317 236 88 180 220 210 319 93 128 268 177 68 28 226 155 24 61 287 56 335 241 206 14 37 305 55 234 38 211 252 105 104 123 79 263 324 167 51 62 166 144 221 11 290 277 91 307 193 336 229 282 119 247 50 17 240 145 184 22 281 326 272 207 325 126 311 147 302 188 274 308 237 255 214 157 45 342 63 301 152 320 213 209 216 264 186 2 143 328 205 332 244 259 218 265 215 49 253 142 48 113 169 199 99 154 36 245 125 223 71 74 212 266 153 280 198 57 149 181 101 312 53 84 329 44 131 58 165 203 175 293 64 339 338 248 279 110 73 318 65 192 54 81 313 87 331 164 5 25 86 112 283 189 202 304 231 306 162 118 187 275 200 196 227 121 233 299 136 160 83 66 260 256 130 297 18 70 67 133 286 292 97 100 271 42 32 116 315 295 85 174 294 254 178 194 16 92 23 117 124 156 322 261 72 30 43 219 114 168 217 115 76 34 3 276 270 204 246 201 330 242 251 303 151 21 238 127 298 334 135 52 108 257 40 29 158 80 148 321 137 163 249 150 19 316 314 289 235 109 140 197 185 41 323 134 170 106 258 47 95 111 222 278 267 90 94 273 161 77 98 340 262 9 176 26 15 288 300 341 103 182 139 46 75 173 284 269 4 78 8 129 7 82 337 333 224 31 20 138 159 243 33 122 327 239 10 291 107 250 208 12 141 309 35 60 120 171 6 195 190 146 285 172 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 71 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 0.28 19 0.28 2 -0.43 20 0.28 21 0.42 22 0.28 23 -0.14 24 0.28 25 0.08 26 0.08 27 0.09 28 0.63 29 -0.15 3 -0.68 30 0.08 31 0.09 32 0.4 33 0.63 34 0.09 35 0.09 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 45 0.08 46 0.08 47 0.08 48 -0.15 49 0.08 5 -0.43 50 0.08 58 0.4 59 0.4 6 -0.53 60 0.15 61 0.45 62 0.45 63 0.45 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.53 70 0.15 71 0.15 72 0.15 73 0.45 74 0.45 75 0.45 76 0.45 77 0.45 78 0.45 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 1 18 19 20 21 22 rings 6 23 25 26 27 29 30 rings 6 31 36 37 38 39 44 rings 6 34 40 41 45 48 49 rings 6 35 42 43 46 47 50 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 50 > <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> -1 > <PUBCHEM_CONFORMER_ID> 07DA5E6200000001 > <PUBCHEM_MMFF94_ENERGY> 153.7235 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.692 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 15612947720605743369 11227688 84 17620248313568857116 11285246 1 18188793680919718868 11434127 23 16907165394102178338 11513181 2 18125689453322886315 11828532 37 18341879780995239911 12147406 95 18125417934423161983 12156800 1 18411981386448822152 13383661 66 17615146798395323251 14040222 220 15676860059137636843 14040222 75 16238980564591962915 14289585 56 14370863158490165493 14705955 166 17127029227870346474 15297060 5 17478326435887771043 15484559 13 17471549493234325507 15790856 291 16890034341500893194 161222 10 18194122902173767976 20764821 26 18412258441851346455 21857420 4 18341032095319682031 22440779 20 14761578489601927860 4394409 98 17756697534666344893 581034 39 17114092271131887947 86090 222 17471294428122040615 > <PUBCHEM_SHAPE_MULTIPOLES> 929.2 9.48 7.88 4.44 9.56 0.3 -2.77 -7.82 7.26 0.62 -1.13 -3.58 -1.34 -3.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 2053.174 > <PUBCHEM_SHAPE_VOLUME> 492.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028180: Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)
