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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM023715: 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone
157009758 -OEChem-03242317473D 103107 0 1 0 0 0 0 0999 V2000 -6.4936 3.4792 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1709 -2.2788 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4079 0.2708 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -1.2561 2.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 0.1829 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 1.1347 0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 0.0500 -2.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 2.0298 -2.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 2.0047 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 3.3182 2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.1701 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4855 1.0195 0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8824 1.1712 -0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6898 -0.1397 0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1624 -0.0590 -0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3683 0.0095 0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4665 -1.4549 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 -1.4036 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 2.1839 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8600 1.1915 0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1303 1.5377 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 2.3927 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9651 -1.3255 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -0.7864 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4560 -0.0822 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0296 2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3126 1.3637 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 0.0170 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4271 -1.0758 0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0858 0.0452 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0968 -0.5639 1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4710 -2.2813 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -0.9428 0.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5661 -2.1870 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 -3.5122 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.3329 -0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3000 -2.1318 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -4.7436 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -3.6250 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -3.6131 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 0.9546 -1.5820 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3162 1.2284 -1.5020 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0689 1.2622 1.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6775 1.9682 -0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3049 2.0361 2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 0.8385 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 1.3241 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 -0.2261 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.2661 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -1.6078 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -2.3497 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -1.4640 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 -2.3075 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 2.9633 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 2.6500 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 1.0765 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 1.8356 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 1.8826 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 3.3140 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 2.3699 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 -1.7991 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -2.0890 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -0.4549 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 0.7774 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 0.0122 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.9747 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3478 1.8547 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8201 2.0626 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 0.9114 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1665 0.0373 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.8525 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4888 -0.8434 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1980 -0.2637 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 0.4999 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -2.5864 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -2.5329 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -2.9315 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 -1.0456 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7448 -2.9747 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8096 0.9650 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.9717 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -0.6516 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -2.9872 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -1.2099 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -5.6624 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -4.6864 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -4.8905 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -4.5789 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -3.5644 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -2.8237 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -4.5658 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -2.8384 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -3.6042 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 1.8759 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8889 0.2976 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 0.2640 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3283 3.0048 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -0.7773 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 2.1492 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 1.5290 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 2.8703 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 1.0907 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 3.7907 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 29 1 0 0 0 0 2 79 1 0 0 0 0 3 30 1 0 0 0 0 3 80 1 0 0 0 0 4 31 1 0 0 0 0 4 81 1 0 0 0 0 5 33 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 6 43 1 0 0 0 0 7 41 1 0 0 0 0 7 98 1 0 0 0 0 8 42 1 0 0 0 0 8101 1 0 0 0 0 9 44 1 0 0 0 0 9102 1 0 0 0 0 10 45 1 0 0 0 0 10103 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 31 33 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009758 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 230 335 10 90 239 180 285 138 57 195 283 44 280 234 18 66 97 201 96 312 266 267 105 221 254 95 134 108 177 286 62 92 106 40 156 260 71 102 216 207 290 182 179 166 33 246 158 333 278 148 55 317 84 284 274 8 337 128 186 141 22 160 130 9 298 209 308 26 161 279 181 146 165 86 228 39 305 323 258 48 334 336 59 169 15 313 14 265 37 145 242 263 47 322 212 49 153 247 50 110 111 206 311 218 155 35 28 314 309 46 252 82 297 73 192 94 120 176 264 85 204 342 287 340 41 52 140 200 326 175 131 164 93 251 16 276 232 139 88 273 151 42 240 21 122 58 327 300 268 174 116 83 121 214 238 288 289 225 315 13 67 152 133 142 64 11 143 269 277 244 114 341 318 87 126 296 203 76 45 249 310 245 113 168 163 199 127 118 34 36 329 248 184 213 330 149 257 125 236 100 291 223 25 54 262 20 211 80 56 319 190 229 159 328 299 178 137 69 324 237 301 123 275 188 187 136 132 61 30 109 23 135 119 321 117 217 344 172 124 157 101 115 60 243 17 208 220 7 6 233 219 129 68 197 331 72 256 170 295 215 173 205 250 38 294 91 271 338 154 171 302 19 224 65 227 43 210 144 12 98 194 226 345 162 29 259 307 202 99 293 306 2 81 339 270 189 281 193 167 4 222 332 292 107 75 191 198 343 272 27 304 282 185 325 150 253 74 112 79 32 241 89 231 261 255 31 320 303 235 78 316 147 183 70 53 63 103 24 104 196 51 5 77 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.57 10 -0.68 101 0.4 102 0.4 103 0.4 2 -0.68 20 0.06 22 0.06 26 0.45 29 0.28 3 -0.68 30 0.28 31 0.28 33 0.42 34 -0.28 35 0.14 36 0.56 37 -0.3 4 -0.68 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.56 6 -0.56 7 -0.68 79 0.4 8 -0.68 80 0.4 81 0.4 83 0.15 84 0.15 9 -0.68 98 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 37 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 35 38 39 40 hydrophobe 5 11 12 16 19 21 rings 6 11 12 13 14 17 18 rings 6 13 14 15 20 22 26 rings 6 15 20 23 27 29 30 rings 6 6 36 41 42 43 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095BC75E00000003 > <PUBCHEM_MMFF94_ENERGY> 177.0859 > <PUBCHEM_FEATURE_SELFOVERLAP> 127.048 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 17989211473440622569 10677351 14 18337395937932197807 11007060 377 18261401010182857257 11181472 205 17559966428897690649 11966995 178 18202567285078347632 12120059 9 13334741241642729009 12522641 33 18261114093382855362 13383665 225 18187940498857511582 13617811 41 18408042927224537484 13692115 27 9943263532280415394 14040222 383 18115028622580739864 14118638 360 18342178838860905505 14512766 119 18044652002425682981 150020 25 17989213668079272476 15183329 4 16773795871136604339 15347591 1 18267021657372838601 15554971 5 18337384942847626993 15684393 108 18408886214219645919 1577012 14 18340206298279774345 15890870 6 18339645655188501960 16994733 274 18260265226607512256 17686467 74 18113900511889540681 18365409 1 18198906001415309710 19053607 189 18334016129710008948 20105231 36 17346883364557292703 20554085 129 18410572925470857592 21792965 39 18271810193994776433 23522609 53 18057064427165330697 24771293 8 17895198792042662901 24771750 20 17972046000386339997 335507 130 18342450409379709526 3418910 222 18410579483486128537 34797466 226 17561085821681276356 4073 2 18186245034600289075 4112364 45 18272072900281031634 4149490 64 18335136466959464386 4197921 191 18341614768332294707 44317340 157 18340482258275695582 44426699 60 18410853270760458378 44880568 143 17895753977222584461 45270241 37 18340209600519249478 45377200 153 16128084664007010287 5028188 123 17060336358235734573 5109719 28 18341617074593284776 5265222 85 18272650147996341631 5372103 7 17560232665842703448 54583773 228 18261680371835554893 5776283 40 18410857706987025433 6057620 51 18408891728251012369 9849439 229 18335703880142755244 9962374 69 18267013965050495162 > <PUBCHEM_SHAPE_MULTIPOLES> 867.39 30.8 4.13 1.69 25.58 2.88 -0.37 -13.79 -2.75 -6.73 0.79 -4.05 -0.47 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1815.331 > <PUBCHEM_SHAPE_VOLUME> 485.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023715: 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone
