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Showing structure for CHEM035853: 5-HEPE
5353343 -OEChem-10101909043D 53 52 0 1 0 0 0 0 0999 V2000 -3.7606 3.7097 -1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 -3.1586 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 -1.6735 2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 1.3844 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 0.3904 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 2.7711 -0.6125 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1062 -0.9909 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 2.8157 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -1.9504 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 3.2001 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 3.2345 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 3.6638 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 3.6189 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 0.3259 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 2.3684 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -3.0237 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 1.6278 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -0.7930 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -1.8993 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -3.2016 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -4.6096 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -4.3400 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -3.4703 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 0.9793 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 1.4843 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 0.7838 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 0.2979 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 3.0974 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -1.4168 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -0.9053 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 2.5221 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 3.7341 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 3.4970 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 2.9382 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 4.4729 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 3.9207 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 3.9077 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.0869 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.4335 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 2.0286 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -2.8408 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -3.9388 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 1.9773 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -0.6895 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -2.0111 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 -3.7737 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 -2.3493 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -4.9083 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -5.4749 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -5.1779 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -2.5993 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 -3.1619 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -3.7925 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 9 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 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 19 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 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353343 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 94 21 78 116 35 10 24 17 109 143 81 36 80 120 32 104 58 15 155 47 146 59 101 27 13 115 119 114 149 85 126 100 93 147 102 138 62 25 113 41 141 131 72 57 112 40 42 5 66 133 151 110 39 38 51 69 124 28 11 98 16 86 132 144 33 49 19 77 46 73 65 127 135 76 23 117 43 121 26 88 56 74 48 140 71 61 99 97 108 12 130 30 139 34 118 92 67 106 145 128 4 84 75 137 79 142 55 60 153 20 1 82 22 7 52 148 29 125 64 37 6 134 152 14 44 107 87 90 95 18 68 31 129 111 136 3 53 54 150 50 70 83 154 122 123 103 8 63 89 9 91 45 96 105 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.15 11 -0.15 12 0.28 13 -0.29 14 0.28 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 -0.29 2 -0.65 20 -0.29 21 0.14 22 -0.29 3 -0.57 31 0.15 32 0.4 33 0.15 34 0.15 37 0.15 40 0.15 43 0.15 44 0.15 45 0.15 46 0.5 47 0.15 50 0.15 6 0.42 7 0.06 8 -0.29 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 2 3 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AF7F00000002 > <PUBCHEM_MMFF94_ENERGY> 10.685 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 135 16597097840928608881 10049733 234 17193784934628925582 13561361 72 18267018539137118986 15721738 15 17109292919898656181 19930381 70 18052250705208129084 3246872 21 17621590619439197934 325973 47 18051974710499022238 437795 96 18408882962486440267 445580 102 18411142415762892412 5047190 48 17907014328883857372 6433294 58 18412542081386007740 9543594 6 17835807769672278996 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 10.99 8.41 1.2 0.29 3.05 -0.27 0.16 -1.13 0.67 0.9 -1.09 0.08 4.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 865.896 > <PUBCHEM_SHAPE_VOLUME> 278.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035853: 5-HEPE
