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Showing structure for CHEM039495: 17,18-EpETE
6439311 -OEChem-10101911183D 53 53 0 1 0 0 0 0 0999 V2000 2.8975 -0.1945 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -1.5664 -1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -3.3921 -0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -0.6437 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7809 0.8044 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0786 -1.1519 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 1.4348 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -0.9332 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 2.5018 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 2.4352 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 3.5077 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 2.9826 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 3.4642 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -2.9913 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 -3.3219 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 3.0142 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -1.9354 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.1217 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 -0.4415 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 1.8766 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -1.6308 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 0.6925 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -2.3896 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -1.2204 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 1.5003 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -2.2244 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 -0.6719 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 1.8895 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 0.6612 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -1.4311 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -1.3352 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 0.1333 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 3.3715 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.5683 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 3.8769 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 4.3663 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 2.1768 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 4.2774 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 -3.9181 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -2.6414 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -3.8046 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -4.0604 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 2.7571 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 3.8701 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.7308 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -0.9828 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -1.6430 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1282 -0.1230 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 -0.7336 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 2.0480 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 -2.1170 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 0.5247 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 -1.8746 -2.0580 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 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 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 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6439311 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 181 137 79 70 52 20 178 25 81 44 55 126 6 167 153 12 172 158 72 98 54 108 122 2 41 164 26 113 123 23 64 46 144 142 39 151 50 1 121 180 76 66 140 103 175 174 30 101 131 21 106 170 69 133 37 125 110 84 32 83 85 149 51 129 28 90 13 33 67 150 159 60 116 35 62 82 143 119 29 135 130 148 40 5 92 176 145 179 99 31 9 4 136 87 80 53 42 120 61 156 47 169 160 34 165 86 127 22 109 104 65 96 38 124 177 75 141 49 166 71 14 152 107 134 18 147 94 102 24 139 58 48 68 91 45 161 59 78 43 73 15 97 115 16 63 163 7 171 117 132 89 74 118 146 19 111 88 77 8 10 157 95 162 105 128 57 93 168 100 154 138 114 17 173 112 56 27 11 155 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.3 10 -0.29 11 0.28 12 -0.29 13 -0.29 15 0.14 16 0.28 17 0.06 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.05 47 0.15 5 -0.05 50 0.15 51 0.15 52 0.15 53 0.5 6 0.09 7 0.23 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 14 15 17 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062418F00000003 > <PUBCHEM_MMFF94_ENERGY> 9.593 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 18411694405202484568 1100329 8 17546160805605337291 12100795 323 17548122794111484401 12645989 146 18200593717045641046 12712778 12 18191281854754399226 13402501 40 18340200886272763357 13941206 138 17968661492989134210 14251740 79 18337395941652262432 14251757 17 18340761649771255433 14251757 5 18334583451259376274 14279260 333 18054505804047860878 14363568 33 17254574105938733073 14931854 50 18195237824281638461 17627616 140 17974566901322682090 20765182 40 18339073801266228906 3493558 16 18187941542566343206 445580 2 18339637961878025935 463206 1 17837771123788395152 474144 1 17536294960773055619 508706 21 18335975445875553061 5365585 94 18341895190383173805 9862886 166 18410575076880545196 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 10.63 5.59 1.58 12.55 1.25 0.24 -3.09 -5.18 -3.95 1.7 -0.07 0.09 3.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.602 > <PUBCHEM_SHAPE_VOLUME> 276.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039495: 17,18-EpETE
