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Showing structure for CHEM043268: 2-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole
16095899 -OEChem-10101914593D 47 49 0 1 0 0 0 0 0999 V2000 1.0163 0.0764 -0.9141 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.3290 -0.0543 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -0.7498 -2.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -3.1779 -0.9258 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1588 2.2734 -1.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -2.4325 -0.4084 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7543 0.4399 -1.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 0.2421 0.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -1.2986 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 -0.4872 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -0.9768 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -0.8267 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 0.2612 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 -0.0305 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -1.9678 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 0.7376 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 0.5427 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2308 1.3266 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -2.7604 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 0.4161 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 2.4598 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 0.7296 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 0.4776 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 0.7882 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 0.6647 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 3.3264 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.8878 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -0.4733 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 -0.8123 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 -0.1977 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 -2.2957 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.4644 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 1.3335 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.4003 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3948 1.4958 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 1.3285 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -3.6645 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 0.4878 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 3.4102 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 2.5078 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 0.8253 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 0.3826 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 0.9328 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 0.7144 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 4.2860 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 3.3633 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 3.1319 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 13 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 16095899 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 148 241 254 147 169 243 42 82 261 225 97 200 105 9 47 180 154 219 72 114 100 54 181 111 207 41 81 73 162 49 61 240 173 66 44 113 163 118 75 120 78 20 45 33 87 24 214 132 121 197 221 193 63 134 149 195 143 58 28 2 88 235 32 188 98 231 228 40 220 60 153 69 260 201 212 145 65 224 31 160 115 209 137 38 252 255 101 110 213 79 251 184 86 177 146 174 55 257 11 138 12 39 135 71 142 144 74 35 237 3 187 57 106 70 247 198 131 202 246 30 46 59 227 109 15 172 190 186 91 52 124 265 194 263 140 167 53 7 129 182 152 236 26 62 244 29 13 43 175 217 238 108 250 176 77 48 178 130 164 210 170 155 258 199 151 139 136 67 23 157 8 204 253 83 123 10 156 191 216 233 185 34 189 56 256 239 16 64 27 242 80 230 126 90 21 107 206 68 95 85 1 208 94 14 211 37 171 128 183 50 196 102 89 192 165 141 168 262 133 159 84 76 222 205 161 234 119 4 92 103 166 122 93 232 36 150 96 127 229 218 259 215 17 51 18 226 125 25 112 19 158 104 99 117 248 22 116 6 203 249 223 264 245 179 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 0.3 10 -0.14 11 0.34 12 0.08 13 0.2 14 0.28 15 -0.15 16 0.14 17 -0.15 19 -0.06 2 -0.36 20 0.23 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.5 31 0.15 37 0.15 38 0.27 4 -0.75 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 0.57 7 0.03 8 -0.57 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 anion 1 5 acceptor 1 7 donor 3 7 8 13 cation 5 7 8 13 17 20 rings 6 17 20 22 23 24 25 rings 6 6 9 10 12 15 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 00F59A9B00000005 > <PUBCHEM_MMFF94_ENERGY> 66.1423 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.778 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18343588417996384489 105312 117 18341611499772544151 10554248 39 16773803602246795956 10674148 151 18113341904358721130 12236239 1 18115028614629036898 12422481 6 17677329394740863287 12969540 114 17704066270896908029 13257819 101 18340765953655442741 13402501 40 17060345149595783946 13533116 47 17917439670748054830 13685833 64 13912321300518434784 13878862 14 16056587782376358904 14251764 18 17240205451515276401 14294032 229 18411980248846490541 14466204 15 18186239511256359285 14950920 106 16588601914770894449 15183329 4 18187361047270311028 15604295 49 18337953523862928228 16079462 125 17847059999898607688 17138139 8 12607105284791661653 19304671 126 17484525538834719765 19489759 90 18059860622731636170 20554085 129 17632286853095852698 21033648 29 18411146809329677295 21054139 6 11527952244596415364 21196832 93 11239412944057892596 21859007 373 18190741929856868492 22122407 14 17386586746141996780 23402539 116 17988364865870570911 23522609 53 17241347853393456828 23559900 14 17560807658161229122 2838139 119 18334850619689883917 3459 39 18412254030508230049 4015057 19 15984814999412733490 4325135 7 13542468656729525712 5385378 56 18269004106866002083 59755656 520 18060419118540097967 6327066 14 18261949632089053157 7226269 152 18343867722959679761 999808 66 11241969265410521224 > <PUBCHEM_SHAPE_MULTIPOLES> 500.5 18.36 2.77 1.59 16.35 0.11 0.16 -11.92 -3.2 -6.21 1.39 0.54 -0.43 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1050.871 > <PUBCHEM_SHAPE_VOLUME> 284.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043268: 2-[[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl]methylsulfinyl]-1H-benzimidazole
