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Showing structure for CHEM019438: Enadoline
60768 -OEChem-10091914103D 61 65 0 1 0 0 0 0 0999 V2000 5.5062 -0.5518 1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -0.6576 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 1.3445 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 1.6153 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 -1.0120 -0.6604 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -0.7689 0.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2487 0.3765 -0.4086 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5714 0.5290 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -0.8084 0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5458 -1.9156 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -2.0990 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 -1.1083 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 -0.3687 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 2.7677 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 1.9557 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -0.5187 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 3.9490 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 3.4162 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -1.3225 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -0.9177 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.1595 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.0781 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 0.1210 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -2.2464 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5265 0.0984 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 1.4669 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 -2.2274 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -1.0456 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 2.1657 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 0.2284 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 1.2969 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 0.8039 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -0.6237 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -2.8514 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -1.7216 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.9002 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -2.4571 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -2.1840 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 -0.8326 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 -0.7715 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 0.6884 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 2.8842 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 2.7831 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 1.3723 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 1.9160 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 0.3012 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 -1.4636 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 4.7963 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 4.2921 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 3.5063 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 3.9788 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -0.5510 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -2.2881 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.3769 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -0.4172 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -2.1464 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -3.1869 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 1.8796 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 -3.1485 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0778 -1.0230 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 3.1999 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 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 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 60768 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 52 15 67 168 10 35 133 72 157 155 80 88 150 151 127 46 30 77 65 99 119 66 120 159 142 90 79 137 13 115 62 158 104 163 112 20 64 53 83 18 55 98 139 57 114 36 47 16 8 38 68 107 132 31 74 2 22 165 70 110 131 59 118 94 51 21 25 122 160 141 54 129 136 130 45 89 84 41 109 56 23 1 161 149 32 153 24 17 9 28 82 148 105 81 58 5 93 61 123 101 92 63 164 27 138 111 108 144 125 154 156 34 97 124 71 96 85 60 49 12 103 113 152 78 117 86 19 134 166 29 40 145 128 126 33 95 91 76 44 14 73 6 143 39 116 4 140 43 146 48 11 26 50 102 100 167 87 69 7 75 162 121 42 37 147 135 106 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 14 0.27 15 0.27 16 0.28 19 0.3 2 -0.57 20 0.57 21 0.2 22 -0.14 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 4 -0.81 5 -0.66 57 0.15 58 0.15 59 0.15 6 0.28 60 0.15 61 0.15 7 0.27 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 6 12 13 16 rings 5 3 23 25 26 29 rings 5 4 14 15 17 18 rings 6 22 23 24 25 27 28 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0000ED6000000003 > <PUBCHEM_MMFF94_ENERGY> 76.42 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.782 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18272925043399432095 10319926 262 18408599292892127019 11405975 8 18408603699644675483 11421498 54 13840536324839300380 11545043 162 17894346705333407731 11578080 2 14491916786664815148 11646440 116 18202850950044923424 12107698 1 18410011074528105275 12166972 35 18131071566776977673 12236239 1 18059853991402364342 12507557 5 18342739615845549211 12516196 113 18410012135247994250 12616971 3 18130509755507049095 12633257 1 18411702071887919445 12788726 201 18191017911881936248 13560911 23 18409726279731650907 13583140 156 18261943103564644551 13782708 43 17458341961402056635 13899415 154 18409454704548905958 14028597 1 17677318408731569968 14341114 176 18409452518099309379 14466204 15 18409727326980867171 14849402 71 18189058766607806836 14856354 85 18040442109250700119 14955137 171 18272937137220072974 15183329 4 18260545615035935955 15238133 3 18335145275904908222 15849732 13 17988925587268592438 15927050 60 17835523005199162100 1601671 61 18342734092364736198 16087824 20 18267585693964581093 17844677 252 18337114557218018179 18336668 15 18334296448343946308 18393751 57 16758299680583015681 18681886 176 18201152247493181162 18785283 64 18189332553508414588 21033648 29 17703490156431401338 21133410 127 17753317966815463397 21709351 56 18342170098839919719 21792961 116 18115295680191221982 23522609 53 17459493098826484972 23559900 14 18409443705027008203 24771293 8 18128239281634548816 249057 3 18411980261377905991 350125 39 18335985345838525949 4073 2 17822299014783806947 4144715 1 18338245856031062531 508706 21 18189035557037088677 5104073 3 18338241578385495809 59755656 215 18200599094766357246 6086070 43 18043500933603283727 6328613 192 18409732876400802308 7495541 125 18260551159907397255 > <PUBCHEM_SHAPE_MULTIPOLES> 569.24 15.88 3.41 1.2 3.84 3.65 0.2 -4.6 -2.04 0.23 -0.22 -0.49 -0.18 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1232.203 > <PUBCHEM_SHAPE_VOLUME> 314.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019438: Enadoline
