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Showing structure for CHEM005545: ETHYL ABIETATE
61182 -OEChem-09042104273D 58 60 0 1 0 0 0 0 0999 V2000 3.2786 -1.4420 0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -0.6749 -1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 1.2907 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2584 0.2981 -0.3705 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7637 0.7141 -0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1449 0.4682 0.3882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6809 1.7604 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.2392 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.1658 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 2.2912 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 2.5387 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 -0.3094 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 1.3074 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.5748 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 1.7028 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -0.5328 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 0.4385 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -0.7852 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -0.4823 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 -1.0391 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5685 -1.8818 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 0.0820 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -2.6740 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -3.5690 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -0.5986 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.2942 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.9244 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 2.5422 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 1.6564 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 0.4319 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -1.0246 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 0.6194 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 2.5777 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 3.2021 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 3.1013 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 2.2884 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 3.2450 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 2.0845 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 1.8166 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -1.1221 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 1.8772 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 1.3355 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 2.6840 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 1.1159 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -0.1624 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -1.4337 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -1.6925 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 -1.2820 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 -2.6671 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 -2.3734 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 0.7660 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4138 0.6676 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2294 -0.3407 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -3.1651 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -2.4708 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -4.5223 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -3.0830 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -3.7655 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 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 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61182 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 1 3 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 12 -0.14 14 -0.29 16 0.66 17 0.14 18 -0.15 19 -0.28 2 -0.57 20 0.14 23 0.28 40 0.15 46 0.15 5 0.06 6 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 3 20 21 22 hydrophobe 6 3 4 5 7 8 10 rings 6 3 4 6 9 12 14 rings 6 6 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0000EEFE00000002 > <PUBCHEM_MMFF94_ENERGY> 61.2869 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.405 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 12685104669751473198 11578080 2 18194098760907246388 117089 54 17981901743619429702 11796584 16 18338524014754554255 12107183 9 17903358104676034401 12236239 1 18342747320515926308 12422481 6 17489312923913862727 12553582 1 18059564751209016662 12633257 1 17632025173728345473 12644460 14 17774164633434138080 12788726 201 18059585667166614864 13140716 1 17345469478223704623 13533116 47 18410009944799037571 13583140 156 18341317977222755037 13675066 3 18270961379592412045 13911987 19 17388290985855682318 13955234 65 18264209278137932008 14142880 1 10445345599586690754 14178342 30 17695605730563218390 14341114 176 18271815674162126987 14790565 3 17123095583463267513 15375462 189 18343861096262640696 15475509 35 18335984250675276051 15664445 248 16081091489163202862 16945 1 17199935971777679012 17349148 13 17418379116759120509 17980427 23 15409457027734789824 1813 80 18337965514556206444 18222031 100 17632293458485794165 18681886 176 16558473114152709984 19319366 153 18339361989334767734 20691752 17 18197476618881382484 20775530 9 17974268955563681186 21033650 10 16154264988771952877 21267235 1 17775018898118404132 21421861 104 18200860860237801608 23559900 14 18261394498421682945 25222932 49 18125442166381096095 33382 64 18114189644123020931 3411729 13 17417238987589164832 345986 75 18129656396512036066 34797466 226 15936702535825001503 34934 24 17273690069249570016 4072396 5 17703788094476309935 4340502 62 18263643025718286536 46194498 28 17095246959548650454 465052 167 18130796680322381359 484985 159 16890317466020027266 495365 180 13398631675502886924 5104073 3 18060144245539590139 7970288 3 18046622313808121162 8509985 295 17917990581453828039 9841814 1 17846780740872087232 > <PUBCHEM_SHAPE_MULTIPOLES> 482.17 10.91 2.81 1.68 13.02 1.56 -0.06 6.54 1.04 -3.59 1.48 -0.82 -0.07 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1004.485 > <PUBCHEM_SHAPE_VOLUME> 271.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005545: ETHYL ABIETATE
