Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
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 CHEM026197: delta-24-Cholesterol
58104993 -OEChem-03242319373D 72 75 0 1 0 0 0 0 0999 V2000 7.0420 1.3251 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -0.9068 -0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2128 -1.9006 -0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1669 -1.2342 -0.8343 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4790 -0.1034 0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5063 -1.8560 0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0253 0.1868 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 0.6033 -0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3283 -2.8174 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 0.8842 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -2.8066 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.2832 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 -1.1895 0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7804 -0.2678 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -0.4227 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 1.3834 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -1.7010 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 1.5915 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 0.0542 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 1.9082 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 -0.6373 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 0.7836 0.8038 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4615 -2.1826 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 0.4860 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 1.6708 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 2.7123 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 3.8138 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 2.9058 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -2.5281 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -0.7833 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -0.5789 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -2.4801 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.2327 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 0.9526 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -2.4655 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -3.8353 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 1.6223 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 1.4427 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -3.8155 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -2.4589 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -2.8965 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -2.9651 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -0.3726 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -0.9708 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 0.0618 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 0.6333 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 0.7300 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 2.2331 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -2.3878 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 2.4431 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.1062 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 2.0169 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -0.7776 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 0.7123 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 2.6999 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 2.3846 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -1.4653 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -0.2769 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 0.0724 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -1.7682 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -2.4012 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 -3.1243 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 0.1104 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 0.7938 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 1.7827 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 1.6558 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 3.6480 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 4.7738 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 3.8867 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 2.0716 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 3.0064 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 3.8142 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 58104993 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 104 167 267 94 300 144 235 189 98 150 45 240 119 193 293 82 282 269 67 216 161 178 175 157 163 308 255 39 197 191 307 137 90 110 152 66 286 256 146 302 172 229 29 252 4 253 122 173 115 275 272 273 77 192 162 194 248 74 278 239 156 76 224 280 140 57 108 325 276 25 100 116 206 310 131 129 320 42 180 86 61 120 165 237 124 179 125 266 49 205 277 171 271 188 234 217 304 236 285 56 148 263 195 279 246 149 69 10 154 185 70 113 1 196 207 14 226 93 316 58 200 68 249 88 127 262 47 65 169 33 296 298 53 210 257 261 83 106 80 259 16 211 288 297 213 258 44 170 84 184 155 208 233 126 109 274 177 223 23 55 220 219 121 92 147 227 135 81 60 166 247 24 231 270 143 87 209 174 79 153 111 9 290 142 214 319 244 145 254 291 268 130 72 222 48 91 46 128 203 323 13 260 311 225 28 201 17 30 212 241 117 295 141 112 75 99 101 41 329 32 136 289 5 40 199 245 43 52 168 183 2 281 215 78 26 132 73 11 250 133 187 97 322 151 218 330 294 20 36 31 228 202 186 265 301 7 284 123 22 107 15 18 139 54 89 315 63 251 134 62 326 198 264 181 305 38 242 34 114 287 230 204 324 232 27 176 95 283 85 321 299 50 158 328 306 8 292 102 138 103 238 313 327 12 37 160 309 190 71 6 105 312 35 182 64 96 303 243 221 159 164 314 318 59 19 51 317 21 118 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 24 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 49 0.15 65 0.4 66 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 4 13 21 24 25 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 03769CA100000003 > <PUBCHEM_MMFF94_ENERGY> 83.2634 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.873 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17327171053796898565 1100329 8 17690283711737716602 11135609 149 16485310335156767548 11595378 159 16950844691964753733 12236239 1 15068895408412326606 12403259 415 18343028800098677966 12422481 6 17024018259796965327 12596602 18 16733273460004364313 12633257 1 17603861260549817118 12969540 114 17203323416520142375 13140716 1 18265331703336922426 13402501 40 18342175570781417257 13583140 156 18131071566924572859 14068700 675 16010177478087611473 14251764 38 18411145710092882165 14466204 15 18409727352624330344 14739800 52 18336536123707093779 14790565 3 18339644417198112451 14950920 106 15213600987156508701 15021287 119 16877663474147032460 21033648 144 18059583519815407079 21033648 29 18410011043793252186 21279426 13 18270123405370947070 21859007 373 18341609292275677716 22182313 1 18200610132409963878 23522609 53 17095824169447752324 23559900 14 18271248197303119950 23569914 152 16694441711366973204 2838139 119 18201432541258433197 3493558 16 18410020960989595197 4144715 1 18335712589287412290 460360 51 18194143857324707203 469060 322 16950564363833975701 508706 21 18333733490353939213 5104073 3 18334859376901341010 5283173 99 18341332214628144641 59755656 215 18342462530552287942 7226269 152 18272652367597485640 9981440 41 18261396624937215747 9995097 60 18342739615550266828 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 13.65 3.67 1.33 7.33 1.13 -0.16 8.2 2.21 -4.11 0.5 -0.23 0.1 2.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1185.991 > <PUBCHEM_SHAPE_VOLUME> 323.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026197: delta-24-Cholesterol
