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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 CHEM023714: 23-O-beta-D-Glucopyranosyl-25-methyldolichosterone
157009757 -OEChem-03242318053D 103107 0 1 0 0 0 0 0999 V2000 -6.8026 -0.9002 -2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 3.9218 1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 3.6188 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 0.5869 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -0.2883 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 1.5756 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 0.7120 -2.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 3.5978 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 4.4741 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 2.3815 2.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -2.1640 0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8039 -2.4843 -0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7040 -1.2795 -0.6414 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9722 -0.2727 0.5177 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3889 0.4117 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5887 -1.5637 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0812 -1.1798 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.8541 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -3.0494 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 0.6337 -0.9883 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6527 -2.4257 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -1.8039 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 1.8049 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 -1.4706 0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1869 -3.4739 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 -0.7026 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0539 1.5063 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4387 -0.4295 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5528 2.6566 1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9169 2.8511 -0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8117 -0.8178 -0.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7829 -0.6906 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 -1.0729 -0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8937 -2.4951 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -2.9975 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 0.7431 -0.6077 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7790 -3.2713 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -4.4384 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -2.0696 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -3.0166 2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 1.5610 -1.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2949 2.7396 -0.9664 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5888 2.5870 0.8791 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3387 3.5281 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5373 3.3202 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -3.2660 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 -0.7027 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.5419 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -0.5509 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.2092 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -1.5587 2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -1.7573 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 -0.1361 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -2.8541 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -4.1392 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 1.1474 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 -3.2188 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -1.8160 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 -2.5071 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -2.3421 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 2.3662 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 1.6902 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -2.4835 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -4.2022 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -3.9518 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -3.3052 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9430 0.9789 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 1.6824 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4420 -1.4794 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4570 -0.0567 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -0.4086 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 2.1904 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8441 3.4292 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -1.1829 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 0.2972 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -1.2460 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -0.4884 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -0.6830 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1321 3.7594 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1565 3.7398 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.9698 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 0.2770 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -4.2800 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -2.8917 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -4.7792 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -5.1523 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 -4.5096 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.5248 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 -1.8848 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -1.1117 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -3.4523 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.0132 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -3.6146 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 1.9094 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1707 2.4008 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 2.0956 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 4.0915 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 0.3823 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 3.7711 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 4.0971 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 3.9270 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7079 3.9820 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 2.8670 3.0535 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> 157009757 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 91 198 143 67 206 271 49 112 278 174 164 237 59 285 24 158 212 122 189 154 78 279 20 12 103 225 16 75 44 260 124 228 254 276 109 280 294 224 134 159 242 200 246 153 114 111 178 138 263 289 273 188 292 226 82 233 19 270 175 117 148 51 275 33 133 295 126 274 157 9 30 26 296 240 248 60 284 70 150 214 193 36 167 283 48 211 50 216 11 3 249 244 287 272 34 229 121 181 302 191 62 152 125 64 118 140 264 170 68 10 265 243 192 250 37 201 95 135 168 149 72 165 65 203 97 160 86 17 236 210 268 102 69 131 71 41 215 110 108 199 269 166 5 183 116 42 221 261 76 209 180 231 277 90 87 299 101 253 61 106 98 66 113 281 94 162 288 22 46 52 80 88 99 218 257 141 247 156 179 115 13 185 100 32 256 195 230 301 92 31 252 57 84 35 172 293 7 171 47 176 267 194 151 129 255 217 39 81 74 104 144 163 205 139 137 136 58 258 219 169 197 40 177 54 145 43 291 282 83 23 38 128 239 130 207 29 259 222 25 147 127 235 93 251 184 142 105 120 155 190 298 146 8 213 107 286 161 241 27 21 56 15 173 300 123 53 227 2 14 187 262 73 245 96 202 132 290 232 220 18 234 28 186 208 89 223 77 238 204 85 196 119 6 63 45 297 182 79 266 55 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> 095BC75D00000004 > <PUBCHEM_MMFF94_ENERGY> 176.3987 > <PUBCHEM_FEATURE_SELFOVERLAP> 127.132 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18341046320172544575 10675989 125 18260549970586961602 10816530 90 18340774754333601614 11007060 377 18339363075924485647 11093857 51 16917076559962605054 11115154 58 18191594043538868462 11331351 85 17980751650688880882 11456790 92 17750510664077672090 12013929 29 18269283378345609121 12124843 1 17774731964434342164 12728209 76 17988359278946177623 13627167 48 18201722860285469769 13878862 14 18337098008650796908 13944108 23 18340213994940413764 14118638 360 18263080071365143511 14190465 44 18409439310932872147 15064981 113 17418381276463013510 15082195 135 17632582638824082150 15183329 4 18130790057794008207 15276724 80 18260546680209139556 15513586 35 16591416776217902373 15530120 55 17917981777087675775 1577012 14 18341896277642681911 15773879 134 18334292029418665111 16112460 7 18338801113465850513 16728433 281 18270696370977976468 16758388 162 18117272554372930883 19302320 297 18196100945542156297 19304152 47 17974017433350451570 20511986 3 18201998889169503286 20691028 202 18333736827353903573 20775438 99 11455592314999382364 21033648 144 18341901848183667959 21033648 29 16443062777796674455 21223535 225 18413109471855857877 21792965 106 18341610361316781712 21814621 53 17749402433402268347 22122407 14 18263653883279683851 23191077 185 18341603846078123255 23569914 152 17485387585719203468 249057 25 18270666602896790263 2748736 6 18334290998278159597 2838139 119 18335980849419340583 3504750 166 8934739772588304175 3862424 121 14260497141127747877 3918712 181 18263066838671319877 4144715 1 18113912580041001771 42767 28 17916876840884562152 44555599 121 18411417267905216525 50677037 204 18333731342833972605 6086070 43 17917994979669293776 6371009 1 18058727971077779881 6677587 24 16127806521841102352 6697151 62 18117549640110382130 > <PUBCHEM_SHAPE_MULTIPOLES> 867.39 21.94 5.91 2.2 10.95 2.96 -0.08 18.57 5.12 -7.54 -0.97 0 0.02 -2.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1814.673 > <PUBCHEM_SHAPE_VOLUME> 486 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023714: 23-O-beta-D-Glucopyranosyl-25-methyldolichosterone
