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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM025378: Esters
165217 -OEChem-03262312453D 76 79 0 1 0 0 0 0 0999 V2000 7.0252 0.7662 -0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 2.1638 0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -1.1867 0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6438 -0.1903 1.0585 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8708 -0.4205 1.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3998 -0.3219 -0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8620 -0.7111 0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9564 -0.9735 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.5912 -0.4851 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3840 -0.2376 2.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -1.1669 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -0.4539 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 0.6070 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -1.6357 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2258 -2.6700 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 0.1539 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.0801 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 0.6890 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -2.0996 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 0.2806 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -0.0215 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 -1.0678 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 0.8127 -0.8535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8849 -1.9082 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 0.3086 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0787 0.8505 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 2.1996 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7172 1.4887 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 3.2810 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3925 2.1347 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 0.8244 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -1.4159 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 0.7259 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.2617 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 -1.6660 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 0.0385 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.0650 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 0.6873 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -0.9066 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -2.2315 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 0.4285 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 -1.2983 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 0.3471 2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 1.6086 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -2.5981 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -3.3468 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -2.9678 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -2.8856 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 0.9295 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.7133 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 1.2251 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -2.5258 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 -2.2963 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -2.6720 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 0.8955 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -0.7013 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 -1.0319 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 0.4078 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 -1.0088 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 -1.7838 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 1.8544 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -2.6853 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 -2.3023 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -1.0050 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6475 0.2296 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 1.0245 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 0.1172 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1202 0.9514 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4437 2.4721 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7933 1.3703 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 3.1391 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 4.2674 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4209 3.3053 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3763 2.0221 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8009 3.0580 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0002 1.3022 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 165217 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 7 5 9 6 3 4 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 13 0.14 16 -0.28 18 -0.29 2 -0.57 20 0.14 23 0.28 28 0.66 51 0.15 70 0.06 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 24 hydrophobe 3 27 29 30 hydrophobe 5 14 22 25 26 27 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0002856100000001 > <PUBCHEM_MMFF94_ENERGY> 90.6508 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.696 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13045946827929174222 10693767 8 15697722493304814142 10906281 52 16878239613707635934 11135926 11 16773807991181068303 11181472 205 18260553291081783188 11456790 92 16587740949901282196 11475781 23 18410860931927072957 11646440 116 14706927345610283694 11963148 33 10375879541096470316 12011746 2 17346605196425889570 12035758 1 13551195476740798025 12236239 1 17313101981547047090 12717326 120 9583220795105132376 12838862 33 16845565436356978200 13668630 136 10663828472709853036 13690498 29 17559946792629493335 13782708 43 10303815371589322429 13911987 19 17132115728223152559 14028597 1 16588016892469401089 14068700 675 13039189199342453315 14415361 349 14045750343827741724 14849402 71 16226625094531120125 14931854 50 17489315178608234150 15131766 46 17979633765449469036 15183329 4 17346598535448318331 15188451 53 10303806576123865897 15238133 3 17894631465300918237 15510800 12 11311769631477019541 15604295 49 18340482391557916752 16728433 281 18271247106598276617 16994733 274 18260545628031926233 18681886 176 15984822679289213114 20028762 73 13110964206154931629 20511986 3 18413670214375501806 21033648 29 18260833700173270795 21033650 10 18411418432516853755 21150785 3 15698004032932964380 21223535 225 18335133211437343109 21267235 1 16629975446012366162 21424621 283 18187083928033919555 21756936 100 17675925409356704723 21781055 127 16805614612500004830 22122407 14 17822871869185045997 23522609 53 14708081841394169735 23559900 14 16845290600424287682 23569914 152 16767338241535230965 23576562 1 17559944592952122437 335352 9 16702310083153310507 350125 39 16630255796087135514 3633792 109 18341619148972687326 3918712 181 18263355907392926453 392239 28 14707215430984774071 4093350 32 17894345558609165738 4098825 35 18335981978357546382 445580 204 18040156206141289701 44802255 64 18343864420963519535 5104073 3 14996857639758573888 5385378 56 16226042258525540843 54039377 194 13830121833545068581 57527295 17 18130494315116074343 5937810 71 17988650641133587969 59755656 215 17346885532877453571 9896288 288 7853314033257916135 > <PUBCHEM_SHAPE_MULTIPOLES> 605.65 20.76 2.4 1.97 4.18 0.79 -0.18 18.87 6.17 3.63 0.38 -0.25 0.08 1.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1255.687 > <PUBCHEM_SHAPE_VOLUME> 344.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025378: Esters
