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Showing structure for CHEM005551: ETHYL 5-ACETOXYOCTANOATE
118225 -OEChem-10091915303D 38 37 0 1 0 0 0 0 0999 V2000 -2.0836 1.0441 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -0.5368 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 1.2543 0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 1.9160 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -0.2134 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6777 -0.8863 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 -1.0673 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 0.0002 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -2.4177 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -0.6759 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 0.1543 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 2.0237 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 3.2815 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 0.1121 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5844 -0.7764 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -0.0605 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -1.8418 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.0929 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -0.4992 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 -1.2263 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 0.9498 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 0.2514 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -3.0192 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -2.2593 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 -1.6314 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.8679 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -4.1719 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 -3.4139 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 -2.6678 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 3.1035 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 4.0625 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 3.6197 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 0.2889 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4953 1.0702 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -1.7456 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -0.9772 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5396 -0.3099 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 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 M END > <PUBCHEM_COMPOUND_CID> 118225 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 251 59 247 365 80 496 252 10 283 373 21 16 260 24 242 265 60 311 335 37 356 106 46 33 296 315 544 38 538 18 71 372 428 30 132 470 400 202 34 186 17 7 26 517 105 540 166 111 35 175 32 42 243 300 466 228 67 72 352 266 47 286 475 25 457 6 307 48 302 43 78 120 434 394 108 41 39 194 290 74 188 278 183 14 390 221 97 212 277 121 15 297 31 70 8 56 210 275 510 203 63 100 11 4 138 68 415 91 3 64 5 174 205 165 12 92 303 379 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 0.06 12 0.66 13 0.66 14 0.06 15 0.28 2 -0.43 3 -0.57 4 -0.57 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 11 hydrophobe 1 3 acceptor 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001CDD100000001 > <PUBCHEM_MMFF94_ENERGY> 11.2611 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18334582325956774336 10912923 1 17821444656495716778 11056379 131 18409172116427021318 11265709 11 18263930011375681043 11545043 162 18273208699697205314 12107183 9 17756696443665426090 12916754 54 18338518654630041960 13073987 5 18409724080845499546 14508225 48 18337942515528393885 15778101 99 18340492162396621832 17844677 252 18411425038054936332 18006028 8 18339078319746332927 19433438 28 18272366512318355866 1986462 14 18410575085021840190 20645477 56 18339645529679219913 20645477 70 16915945067796937182 21426921 1 18409166606268316805 22182937 141 18272656697325615393 2297311 6 18338804514758072262 2306618 200 18272939314731543177 23402539 116 18337668719647577791 23532345 12 18113339734635215998 23557571 272 18272374152516711597 23559900 14 18337662117844500113 312423 11 18188219817718330948 3545911 37 18270963444949513488 4214541 1 18411981347587965440 5104073 3 18343014485399962130 573450 72 18188479203905072242 59755656 520 18189330187250089677 77188 2 18121220050720725685 81228 2 18337691771169312123 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 12.53 3.2 0.77 21.72 0.86 0.05 -4.76 0.19 -7.35 -0.18 -0.29 0.23 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 571.285 > <PUBCHEM_SHAPE_VOLUME> 191 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005551: ETHYL 5-ACETOXYOCTANOATE
