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Showing structure for T3D0929: Benthiavalicarb
18519003 -OEChem-10171906173D 41 42 0 1 0 0 0 0 0999 V2000 -2.3487 -0.9021 -1.5740 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 1.2159 -0.4305 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -1.4825 -1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -0.1369 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.1874 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -0.7008 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 0.2641 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.6821 0.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.8368 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.4378 0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0182 -1.6869 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2533 -0.6810 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 2.0526 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 2.9739 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -1.0849 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -2.9551 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 -0.2206 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -0.1843 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -0.0316 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 0.2476 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 0.3394 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 0.7610 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 0.8072 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 1.9098 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 0.2970 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 -1.9629 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 1.3048 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 2.0221 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 3.0335 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 2.8345 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 3.9397 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 3.0263 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -0.0447 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 0.3237 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -2.7499 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -3.3900 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -3.7090 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 0.2148 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 0.3804 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 1.2102 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -0.3472 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18519003 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 342 85 324 148 171 215 70 94 353 315 185 113 101 371 308 237 14 127 344 34 39 246 87 295 165 242 111 99 363 223 207 327 176 188 369 156 293 19 247 152 291 231 23 168 226 283 348 172 335 299 368 248 20 89 288 360 305 343 68 249 117 338 252 364 83 287 224 36 150 139 108 214 40 227 303 4 178 350 169 198 271 91 137 159 191 35 220 149 326 182 297 304 195 92 245 154 290 109 75 317 107 206 26 106 292 51 310 333 146 258 116 105 121 309 110 289 329 175 262 122 43 24 346 267 25 142 272 331 46 5 209 112 341 147 280 286 67 118 273 193 311 222 359 241 136 84 307 64 285 204 328 140 160 260 126 263 128 229 71 3 256 211 372 125 58 189 213 221 254 38 17 266 375 196 6 228 210 186 12 141 173 86 177 300 104 275 362 90 157 132 74 306 9 42 183 11 37 208 41 201 57 30 145 52 336 134 174 330 98 97 153 22 190 48 28 135 10 278 203 130 259 232 49 236 115 235 2 323 318 129 63 151 244 162 351 8 251 234 79 319 230 194 93 13 50 374 76 143 352 202 253 120 217 268 61 81 47 243 184 365 316 44 284 320 276 18 27 225 334 366 200 69 197 15 314 274 298 155 31 373 240 356 82 179 312 355 163 257 180 282 187 65 294 56 158 261 95 45 7 59 358 302 216 100 144 265 114 16 66 55 192 277 219 269 313 138 21 77 199 367 60 349 33 124 29 239 370 72 119 332 96 250 354 181 161 281 170 218 80 322 205 339 78 123 32 233 301 279 238 167 88 325 54 337 166 73 357 133 270 321 255 102 361 296 340 103 345 212 347 264 53 131 164 62 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.08 10 0.36 11 0.48 12 0.57 15 0.2 17 0.04 18 0.23 19 0.78 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 3 -0.57 33 0.37 34 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 5 -0.57 6 -0.73 7 -0.73 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 4 5 19 anion 3 9 13 14 hydrophobe 5 1 8 15 17 18 rings 6 17 18 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 4 > <PUBCHEM_CONFORMER_ID> 011A93DB00000001 > <PUBCHEM_MMFF94_ENERGY> 35.9159 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.742 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16732984236864401745 10447042 23 11671788143754714996 11089746 13 18408881845694424189 11135609 149 17699568039715226382 11405975 8 18187365492809376058 11545043 162 16298386876838417569 11646440 116 18131358517794909873 12236239 1 17846778473414314663 12516196 113 9367344838227958991 12596602 18 14201408195948706805 12633257 1 18336543906372177238 12778500 126 16443342022973188872 13583140 156 16660630882640927627 14251764 30 13696136372395458640 14341114 176 15285356198010492902 14617045 38 9079113371302435633 15295992 7 18263367043672308410 15342168 16 18262245529169856693 18335252 114 18340759343790704677 200 152 9727638297596715271 21033648 29 17459169893673290836 21033650 10 15050637970203039059 21298829 104 18130793309116400209 21315763 76 18273211989383879233 21521721 280 10737581518405412910 23198884 109 16630527315255716143 23557571 272 15410899556413776146 23559900 14 18271817795544318182 2767999 5 18272930513974262265 2838139 119 18341890788748538221 34797466 226 14836402558064056729 3737641 26 11314568906233819488 474 4 18413673517305215203 5104073 3 18189893296064501850 5385378 56 18336264527197829338 57724786 102 18042125521803543980 59755656 215 18202289057049134638 59755656 520 18335415781383027823 6328613 192 18337960116558028244 653340 110 17915747466107175584 8509985 295 18260825995397392378 9971528 1 18130794434671540558 > <PUBCHEM_SHAPE_MULTIPOLES> 437.35 15.22 2.27 1.41 1.1 0.22 0 6.04 -2.35 -1.72 0.06 0.51 0.12 -0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 901.824 > <PUBCHEM_SHAPE_VOLUME> 254.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0929: Benthiavalicarb
