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Showing structure for CHEM045336: [3-(2,3-epoxypropoxy)propyl]triethoxysilane
102856 -OEChem-10101916183D 44 44 0 1 0 0 0 0 0999 V2000 -2.0494 0.0151 -0.0256 Si 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 0.1822 0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -0.3034 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 0.0665 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -1.3227 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 1.4034 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -0.4553 -0.0977 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1324 0.7867 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -0.3956 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.0729 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -0.1259 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.2439 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.1360 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -2.6235 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 2.6750 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 0.1711 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -3.6374 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 3.7446 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.3977 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 1.7254 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6185 0.6913 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 -1.3039 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 0.4709 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 0.7930 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 -0.9588 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 0.7685 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.9747 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -1.1528 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 0.6252 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 1.0395 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.7385 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -2.8168 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -2.7134 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 2.8134 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 2.7566 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6535 0.2246 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 1.0348 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5122 -0.7197 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -4.6520 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 -3.5693 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 -3.4703 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 4.7381 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 3.6898 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 3.6304 -2.0991 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 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102856 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 14 21 19 11 9 3 18 13 6 12 16 2 17 10 8 7 5 15 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 0.97 10 -0.08 12 0.28 13 0.28 14 0.28 15 0.28 19 0.1 2 -0.3 20 0.1 21 0.1 3 -0.56 4 -0.58 5 -0.58 6 -0.58 7 -0.05 8 -0.05 9 0.38 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000191C800000001 > <PUBCHEM_MMFF94_ENERGY> 16.0374 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18409726266545886282 11315181 36 14979960285249914138 12596602 18 16732701636622278824 12616971 3 18186800314332397798 12916748 109 18113905936021324392 13073987 5 17822287930321944256 14508225 48 18125139770591735063 17844677 252 18115032901212022512 18006028 8 17967537887422710329 19489759 90 10809336750555281626 20645477 56 18342734087716314912 20681677 155 18131633391539060330 220451 1 18411982464902331586 23402539 116 17967812777623855146 23557571 272 18201722830083424788 23559900 14 17632570595988784466 23598288 3 18116133498918021819 531348 171 18264486196755715154 58051976 100 18130503123818976994 59755656 520 17131834235939984895 633830 44 16128360585258326594 > <PUBCHEM_SHAPE_MULTIPOLES> 359.3 13.7 3.21 1.38 26.54 0.35 -0.03 0.64 3.02 -4.84 -2.79 -1.37 -0.08 -0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.927 > <PUBCHEM_SHAPE_VOLUME> 227.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045336: [3-(2,3-epoxypropoxy)propyl]triethoxysilane