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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 FDB008246 (Allyl phenoxyacetate)
24117 -OEChem-09042103543D 26 26 0 0 0 0 0 0 0999 V2000 -0.8201 0.7914 0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -0.2185 0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 1.8314 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 0.2765 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -0.1140 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -1.0495 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 1.0746 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.5775 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 0.5467 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 0.6404 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.7794 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 0.3580 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.7051 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -1.0749 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.5284 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 -0.9043 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -1.6958 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 2.1082 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -2.6081 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9614 1.1681 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 -1.1900 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 0.7969 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.1466 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -1.1992 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -1.8543 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -0.6124 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24117 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 78 226 140 43 179 28 194 159 34 277 263 116 255 6 165 5 189 87 256 51 57 90 275 142 173 16 202 92 40 169 221 168 61 200 67 2 241 9 100 30 20 72 47 239 27 64 224 274 107 53 81 232 164 183 19 83 157 225 276 66 25 252 269 52 230 71 23 33 227 124 245 219 102 4 62 250 162 149 130 272 176 48 82 211 180 70 133 32 196 206 104 121 214 155 185 22 143 21 248 91 154 7 45 270 56 10 24 231 218 251 115 98 41 29 204 120 246 113 242 156 192 3 146 163 75 36 14 223 212 55 208 109 262 86 228 205 190 50 128 11 69 97 188 35 93 249 254 42 17 74 243 266 247 8 119 209 31 199 59 18 114 44 15 244 135 112 129 153 260 101 236 161 13 117 268 73 201 84 138 37 95 147 195 220 167 144 99 258 151 184 233 174 237 240 49 152 127 63 207 123 234 80 118 150 261 94 88 122 235 39 273 217 191 187 181 158 210 215 54 166 108 134 203 222 60 148 197 264 85 137 170 125 267 79 111 96 160 136 141 58 77 131 257 182 12 26 38 238 145 186 105 68 271 126 46 253 171 110 193 177 178 172 198 103 213 89 76 132 265 229 175 216 106 259 65 139 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 0.66 11 -0.15 12 0.42 13 -0.29 14 -0.3 17 0.15 18 0.15 19 0.15 2 -0.43 20 0.15 21 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 0.08 5 0.34 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 1 3 acceptor 6 4 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00005E3500000001 > <PUBCHEM_MMFF94_ENERGY> 31.1176 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.304 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18113341903235153465 12251169 10 11095883791595098873 12555020 224 18341886411981698175 12596602 18 13758348960735607550 12916754 54 18339927142405795841 13214271 11 9655575206121688585 13288520 33 18413109454680723879 13690532 89 18344146994834191506 14123238 8 10303810986385346258 14251718 22 18334297591474380358 14252887 29 16200158664650787150 14350574 20 18260833730274776859 14455015 7 17918279744580514022 15242439 84 18408881832466708768 17834072 33 18335423504192447436 17834072 8 18335416854965803766 17870717 6 18409455764788883663 18186145 218 17677319619580017529 19050596 39 12463565209768149571 193927 3 17917725590867684614 1986462 14 18334857225280564917 200 152 17918272060656908315 20325693 3 17894349977950846215 20374829 77 18335699421381133122 20432913 95 16487260954298555030 204376 136 12179845004628531256 20645477 56 10953461829808756770 20645477 70 18343302574547232070 20671657 53 18272376394627108504 20871999 31 18113618962932723172 21119208 17 18186235143284648961 21267235 1 18334581269822288763 221490 88 18190748728679405906 23402539 116 17775001267557514377 23402655 69 17531520988585723853 23403322 49 18342739615360427739 23559900 14 18339353162533727528 23590187 198 15985105202089828902 26918003 58 14189569754568758447 3004659 81 17822571600196267738 4214541 1 18409729538841753025 57265010 4 12247677192939944245 58051976 100 18187642531164185715 9709674 26 18118403079722278227 > <PUBCHEM_SHAPE_MULTIPOLES> 270.51 12.09 1.42 0.81 11.61 0.02 -0.08 -4.21 -3.45 -0.43 -0.04 0.03 -0.06 0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 547.475 > <PUBCHEM_SHAPE_VOLUME> 157.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008246 (Allyl phenoxyacetate)
