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Showing structure for CHEM039489: 15(16)-EpODE
14212253 -OEChem-10101911183D 51 51 0 1 0 0 0 0 0999 V2000 -0.6754 2.6885 -1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -1.7203 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -3.0189 1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 3.1730 -0.8301 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6438 2.4333 -0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0695 2.4957 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 3.1671 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 2.4622 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 2.5408 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 2.0830 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -2.4032 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -1.9483 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -1.8071 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -2.5299 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 1.4597 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -2.3006 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -2.1544 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -0.0253 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -0.6705 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -1.6977 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 -2.2272 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 4.2403 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 1.4222 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 1.4681 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 3.0213 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 4.1979 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 3.2424 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 1.9173 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 1.9676 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 3.4760 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 2.4761 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -2.1248 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -3.4980 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.8527 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.2347 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.1404 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -0.7137 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -2.0838 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -2.1981 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -3.6235 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -3.3950 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -2.0520 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 1.6698 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 1.9287 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -2.5756 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -2.6251 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -0.1062 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -0.5942 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 -1.9251 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -0.6106 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 -2.0591 1.1094 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 21 1 0 0 0 0 2 51 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 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 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14212253 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 98 17 15 20 45 18 100 99 87 34 117 11 128 39 7 109 81 24 83 69 9 44 50 37 56 22 72 104 97 57 58 110 116 93 10 43 124 40 125 30 13 51 102 48 68 121 67 4 42 77 2 95 73 91 60 64 49 101 123 129 74 115 23 36 32 61 119 79 38 111 27 108 8 28 70 89 55 14 105 12 80 90 88 47 29 41 84 75 26 53 21 66 16 127 126 76 94 59 46 86 6 63 31 113 92 33 52 107 122 106 120 112 19 62 35 78 5 118 71 82 25 96 54 103 85 65 3 114 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.3 10 -0.29 15 0.28 17 0.14 18 -0.29 19 -0.29 2 -0.65 20 0.06 21 0.66 22 0.1 23 0.1 3 -0.57 31 0.15 36 0.15 4 -0.05 47 0.15 48 0.15 5 -0.05 51 0.5 6 0.09 7 0.23 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 21 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00D8DC9D00000001 > <PUBCHEM_MMFF94_ENERGY> 7.187 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18193280698332974189 10688039 33 18334294292686588138 108634 29 17910957942211958782 10864689 126 17763187934725418037 12422481 6 18339662108906877321 13075007 39 17972611158015871699 13402501 40 18269830922065911484 13561361 72 18336261258521410393 13965767 371 17770196565422227322 14251757 17 18270396066615635658 14363568 33 17978239575328919912 19319366 153 15101601069001314390 20621476 7 18197213857055996750 20765182 20 18196383730145969843 3187 122 18260820540282439869 508706 21 18336541608432967477 5283268 108 18336830891523091522 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 9.19 5.68 1.53 1.07 1.15 0.01 -3.8 -2.13 3.35 -0.02 -0.23 -0.17 4.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 786.258 > <PUBCHEM_SHAPE_VOLUME> 255.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039489: 15(16)-EpODE
