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 CHEM060866: JWH 200 4-OH indole
91701364 -OEChem-09192615273D 54 58 0 0 0 0 0 0 0999 V2000 7.1305 -2.3908 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 4.0711 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 2.0341 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 -1.5822 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 0.4776 0.5718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -0.7454 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -0.3614 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -2.3579 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -0.7640 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.8209 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 2.2427 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 -3.2137 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 -1.6569 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.1065 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.0369 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.6861 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 3.5937 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 1.0230 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -0.1980 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 4.0217 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 4.4706 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -0.8614 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -2.0411 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.6906 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -0.3798 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -2.5226 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -1.8507 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -2.7045 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 -1.0518 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 -2.2119 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.3073 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 0.1344 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.1915 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.2570 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -1.6838 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 -3.0169 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -0.0230 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.2254 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.9642 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5219 -3.7468 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 -1.0429 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 -2.3544 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 -0.9973 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 2.3465 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 4.7199 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 5.5169 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -0.1786 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 5.0196 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 0.5124 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -3.4274 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -2.2330 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -3.6131 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 -0.6711 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 -2.7350 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 43 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91701364 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 273 294 149 42 286 303 105 249 79 306 224 257 168 225 283 194 150 19 276 202 227 107 81 59 189 146 292 65 178 160 293 157 93 269 275 237 234 24 124 259 302 250 229 48 299 88 305 265 192 247 46 115 232 29 231 7 285 279 171 139 69 288 113 228 290 80 78 53 61 117 166 278 120 137 214 258 18 9 199 261 196 296 282 208 270 47 23 144 184 21 301 277 243 45 210 123 239 76 106 130 77 37 57 219 180 308 39 206 254 38 71 211 223 177 216 111 207 17 251 304 280 291 289 167 3 241 51 195 127 271 175 307 263 230 242 112 240 203 272 70 238 54 85 309 73 267 213 138 253 212 104 158 32 200 8 25 27 236 67 141 35 215 217 122 129 64 281 135 84 298 220 156 13 30 300 169 98 140 262 155 82 264 109 41 244 260 185 274 95 183 143 36 248 297 94 56 152 187 163 235 100 153 252 40 256 222 186 233 44 287 188 114 284 182 179 246 87 99 162 68 133 110 165 193 16 295 60 268 33 58 221 125 134 49 66 43 245 62 116 209 181 205 142 97 145 174 218 15 83 50 101 102 170 34 74 190 204 89 266 20 91 164 26 119 132 154 128 198 10 126 52 136 11 108 176 28 86 22 201 148 31 121 4 92 55 118 173 96 75 191 5 159 12 197 6 103 90 14 255 151 161 172 147 131 226 72 63 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.56 10 -0.15 12 0.28 13 0.28 14 -0.09 15 -0.3 16 -0.15 17 0.08 18 0.57 19 0.09 2 -0.53 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.27 7 0.26 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 5 5 10 11 14 15 rings 6 1 4 8 9 12 13 rings 6 10 11 16 17 20 21 rings 6 19 22 23 24 26 27 rings 6 22 23 25 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0577407400000001 > <PUBCHEM_MMFF94_ENERGY> 78.7755 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.866 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18408887334515013504 11059845 2 17559415577808945155 11135926 11 18049998089435417740 12107183 9 18341909454865960657 12166972 35 17676213464012446374 12218070 45 17488158570076402102 12236239 1 17697329769729004321 12422481 6 17703796889999957822 13009979 54 18202288008608006105 13540713 4 18262783151395996509 13673619 4 17748832934051020163 13690498 29 18260830367004180516 13782708 43 17458621254630261482 14950920 106 16128359523906117002 15021287 119 18341337759895134547 16110190 28 17988925574062417742 17492 89 18339077219912256523 17686467 74 18410284793500618642 17780758 139 17418090996998998507 1813 80 18342469144058086446 19246450 95 18197516030255509561 19841028 212 18196645427384812639 20101258 96 18408886200596434401 21796203 349 18194713503174347986 2260408 40 18130221678891135976 23559900 14 18338222864997033553 24771750 20 17464829256827776412 255183 451 18410293652688873511 2748736 6 9295285019893266306 3737641 26 18336265759700241469 4280585 95 18338217285871114484 445580 182 17418099793339921163 513202 73 18411420575014495939 6058803 2 17842283850684986325 6371380 46 18113057121924870595 6673363 416 18339932529339608436 6700243 42 17771375010196443916 7970288 3 18409729573170479706 86090 222 17169271640545823875 > <PUBCHEM_SHAPE_MULTIPOLES> 589.82 15.13 5.35 1.53 12.03 5.77 -0.2 -21.83 4.13 4.42 -1.26 -2.24 -1.09 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1309.219 > <PUBCHEM_SHAPE_VOLUME> 315.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM060866: JWH 200 4-OH indole
