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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB016193 (Rhodinyl phenylacetate)
61521 -OEChem-09042108123D 46 46 0 1 0 0 0 0 0999 V2000 -0.3486 -1.2630 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 -0.4009 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -2.4105 -0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7925 -1.2624 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -2.0884 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 0.0625 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -3.6824 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 1.1666 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -1.4764 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 2.4800 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 3.1014 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.7132 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 3.0510 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -0.5558 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 0.0784 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -0.7211 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 1.4649 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 -0.1343 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 2.0517 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 1.2520 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -2.6226 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -1.1139 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -1.5564 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -1.4031 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -2.9951 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 0.3721 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 -0.0781 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -3.9598 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -4.5235 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -3.5487 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 1.3232 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.8355 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -0.5195 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -2.1616 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 4.1123 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 3.1796 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.5066 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 2.5952 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 3.9875 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 0.0565 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -1.5451 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.8023 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 2.0987 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -0.7569 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 3.1313 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9031 1.7090 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61521 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 127 227 171 166 146 61 74 73 3 82 95 135 129 189 239 63 40 79 203 110 106 128 28 6 118 4 13 184 147 87 119 148 66 94 124 69 153 97 55 219 234 23 143 76 56 7 233 81 199 71 17 211 2 198 144 161 103 15 160 194 60 155 226 231 151 168 134 177 46 14 125 223 113 201 152 216 16 72 44 42 68 167 38 29 93 91 210 197 192 22 107 88 242 57 218 58 75 159 173 24 207 41 39 90 156 20 92 230 85 48 70 78 205 96 174 64 54 190 101 217 158 99 164 208 36 244 154 50 105 77 163 31 229 186 26 214 5 225 224 149 45 193 122 206 10 104 123 114 204 116 43 162 59 232 137 140 228 53 188 84 80 133 34 67 142 120 182 238 212 27 157 213 12 89 178 181 25 183 136 169 245 141 131 100 180 221 220 175 222 145 243 18 33 138 115 37 19 200 62 236 111 108 195 83 191 30 49 165 8 196 51 130 35 179 11 102 9 187 112 240 185 132 98 139 202 172 237 109 65 121 176 241 32 21 150 215 209 52 86 47 126 117 235 170 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 10 -0.28 11 0.14 12 0.66 13 -0.3 14 0.2 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 38 0.15 39 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 8 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 7 hydrophobe 3 3 4 5 hydrophobe 3 6 8 10 hydrophobe 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000F05100000001 > <PUBCHEM_MMFF94_ENERGY> 31.2934 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.609 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18341608244229830575 12616971 3 18201145555976475063 12633257 1 16154266260303759876 12788726 201 17274832328359861321 13398642 44 17824554194953214100 13955234 65 18262234422432649050 14251732 16 18410294744365219811 14251764 38 18268433438481998265 14251764 75 18265617765771735068 14774955 27 18411976992353977478 14849402 71 18334013866151428698 15142526 21 18261951968113132930 15342168 16 18413105095621429494 15348495 7 18260552186768877123 16760501 71 18409451405618585061 1768 23 17273719580217632385 17810953 82 18410856581758665660 17844677 252 18339366245362449811 17959699 21 18343300332073117771 21033648 29 17095515167856414069 21315764 268 18191020110868248805 21641784 216 16128382528167101963 22061861 79 9871745780722632539 22849339 104 14764050312322142685 23559900 14 18267304235676921370 245318 6 17897176933762509428 268830 7 18337096887448476919 270888 7 18268989955207269696 3411729 13 18409449198216112172 34797466 226 17988652874077965231 397830 11 18260561043397285803 474 4 18410851092737544882 5104073 3 18334583400073301075 960060 61 11815895686698872826 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 16.09 3.93 0.95 10.34 0.23 0.02 11.26 -2.79 -7.96 0 0.19 -0.15 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 791.32 > <PUBCHEM_SHAPE_VOLUME> 237.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016193 (Rhodinyl phenylacetate)
