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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB005827 (3-Methyltridecane)
110848 -OEChem-10012102423D 44 43 0 1 0 0 0 0 0999 V2000 3.5786 -0.7704 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 -0.3855 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3416 -0.1601 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -0.6089 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -0.0149 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -0.4530 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 0.1619 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 1.1322 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 -0.3031 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 -1.1088 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3262 0.2563 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 1.8377 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -0.1077 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8642 0.5244 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.4748 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -1.8636 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.7563 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -0.4267 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 0.9327 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.7032 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -0.3535 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.0795 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 -0.3034 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -0.1539 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -1.5469 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 1.2559 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -0.1221 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 1.6221 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 1.2956 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -1.3989 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -0.0028 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0221 -0.8385 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -2.1942 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -0.8733 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 1.3504 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 -0.0836 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 1.4566 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 2.9085 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 1.7286 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 0.2058 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 -1.1976 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9726 0.2063 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7671 0.2286 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7961 1.6167 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 110848 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 255 47 285 55 237 16 146 178 11 305 59 63 101 2 151 15 185 289 120 5 253 254 302 51 61 200 219 42 210 142 44 14 168 259 194 150 288 13 85 218 24 70 225 162 238 73 116 74 242 41 158 217 62 117 145 257 22 212 265 124 58 190 32 76 227 50 72 7 118 75 77 181 169 121 83 202 306 6 243 37 283 211 93 222 208 86 36 295 81 143 133 35 280 104 173 256 274 152 182 71 67 195 192 69 147 107 271 183 94 250 207 27 199 84 298 149 282 12 215 8 293 119 216 87 129 79 4 224 272 234 239 68 273 248 20 193 308 98 114 229 3 89 17 106 139 60 135 97 155 180 251 132 157 299 246 26 161 196 276 137 278 125 136 179 108 48 213 88 45 21 170 33 90 174 284 177 233 57 23 28 294 138 258 269 40 203 123 230 241 110 264 115 127 189 221 309 197 52 231 313 19 153 53 261 126 228 270 29 160 144 314 130 312 223 64 204 279 205 54 304 9 303 112 141 266 49 301 176 311 232 260 128 99 96 252 166 105 66 39 290 80 184 263 82 220 201 30 297 38 56 209 235 291 187 95 171 163 113 267 46 34 91 262 25 156 268 214 275 277 236 10 140 287 31 111 300 164 131 245 296 159 244 188 226 78 198 281 92 186 102 292 175 172 240 165 247 100 249 103 286 148 167 191 154 134 43 307 18 206 65 109 310 122 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 10 hydrophobe 1 12 hydrophobe 1 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001B10000000001 > <PUBCHEM_MMFF94_ENERGY> 1.6118 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 12091667 2 18408042902002430831 125118 31 18260551108637426005 13167372 99 18272092656007434601 13533116 47 17749383716309442474 1420 363 17603589620858355399 14251732 16 18339363067086774171 14251764 46 18343582927820202990 14729087 3 17748821892243944989 155225 6 17829895683151337972 17834072 33 18131631209753195742 17834076 25 17489587853138932983 20281389 69 18409165498277926905 20621476 38 8430328934610053328 20767249 213 18272089401012515471 21130983 4 18341898498013997689 21150785 3 14045741551728252296 21315763 28 18341612594735964329 220451 1 12685096994497144456 22224240 67 18113899373385577851 23035841 295 10735877266665681805 23402539 116 18260265265752425487 23521765 1 18341895178046462871 300161 21 18335416885347358539 33684 2 17821447941412702386 42788 4 18334014982109475247 4463277 17 18411138030970593781 8209 1 18408605846484673711 > <PUBCHEM_SHAPE_MULTIPOLES> 288.11 21.77 1.17 0.78 23.52 0.4 -0.02 3.67 -0.73 -2.29 -0.18 -0.28 0.09 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 511.191 > <PUBCHEM_SHAPE_VOLUME> 189.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005827 (3-Methyltridecane)
