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Showing structure for #
11954057 -OEChem-10191916433D 58 59 0 1 0 0 0 0 0999 V2000 -0.0123 -0.7403 -0.0564 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.4330 -3.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -2.8558 1.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 0.6871 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 2.3708 0.3152 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0855 1.9211 2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 3.7085 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 5.2173 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -4.3182 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -6.4673 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -0.4474 0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 1.6892 1.0283 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1729 -3.8312 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 3.6088 1.3199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -0.1889 -1.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9104 1.2560 -1.7468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6249 -0.3343 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 0.7728 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -1.0374 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -1.4672 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5616 2.3221 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 2.0933 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -1.5851 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 0.6088 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.7352 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -2.7744 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -0.6410 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 1.4911 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 2.1859 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 0.5531 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 2.9757 0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9520 -5.1652 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 4.0947 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -5.3999 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.8554 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 1.4423 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.7969 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -0.1223 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -1.6426 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 3.3199 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 2.9077 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -2.4514 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -0.4865 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -2.7074 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 -0.7781 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 0.9039 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 2.2203 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 1.4527 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 2.8606 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 2.3373 -3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 2.3318 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -3.6833 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -5.8622 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -5.3407 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 2.8917 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 4.0803 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 4.4315 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -4.4951 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 50 1 0 0 0 0 3 26 2 0 0 0 0 4 30 2 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 7 33 1 0 0 0 0 7 57 1 0 0 0 0 8 33 2 0 0 0 0 9 34 1 0 0 0 0 9 58 1 0 0 0 0 10 34 2 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 11 43 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 13 32 1 0 0 0 0 13 52 1 0 0 0 0 14 31 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 2 5 -1 12 1 M END > <PUBCHEM_COMPOUND_CID> 11954057 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 151 142 127 32 71 87 126 96 88 131 84 63 124 65 83 49 57 94 29 98 21 46 60 81 147 61 86 148 10 136 93 165 37 133 158 30 55 31 67 59 115 116 141 66 82 160 123 108 130 62 106 52 129 145 41 105 5 75 26 54 16 35 50 122 53 156 90 22 78 64 159 137 58 45 117 140 121 69 135 155 150 11 27 17 95 114 92 68 23 163 4 100 73 47 72 103 3 139 146 80 149 15 28 51 42 38 112 161 154 125 34 74 9 110 99 89 128 8 166 12 6 157 48 138 162 19 14 113 153 144 77 164 24 43 76 97 118 111 56 120 91 119 39 40 13 132 33 104 25 44 107 20 85 134 70 109 101 18 7 36 2 79 102 152 143 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.46 10 -0.57 11 -0.73 12 0.91 13 -0.73 14 -0.99 15 0.37 16 0.42 17 -0.14 18 0.03 19 0.23 2 -0.68 20 0.36 21 -0.29 22 -0.18 23 -0.15 24 0.13 25 -0.15 26 0.57 27 -0.15 28 0.06 3 -0.57 30 0.57 31 0.33 32 0.36 33 0.66 34 0.66 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.52 50 0.4 52 0.37 55 0.36 56 0.36 57 0.5 58 0.5 6 -0.52 7 -0.65 8 -0.57 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 10 acceptor 1 11 donor 1 13 donor 1 14 cation 1 14 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 33 anion 3 9 10 34 anion 6 15 16 17 18 21 22 rings 6 17 18 23 24 25 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00B6678900000001 > <PUBCHEM_MMFF94_ENERGY> 73.2647 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10940486 97 18188789330629662126 12422481 6 17610050175290176514 12788726 201 17830469627545186222 13583140 156 17773874392740438474 144659 178 17832707142502619810 14856354 85 18124884705653517316 15463212 79 18412539899537346739 17627616 140 17905893574273735651 17818456 19 18335988674074456318 21033648 29 18269269075993562320 4616759 239 18196916985370747144 463206 1 17686345673404201818 5171179 24 16821071305933700821 550186 7 18201168753315815556 6371380 46 18124035633553609102 79837 15 18410018744923568755 9981440 41 18336832979473075891 > <PUBCHEM_SHAPE_MULTIPOLES> 630.81 10.64 8.05 1.58 9.01 10.49 0.41 -8.97 -3.2 -7.51 -2.33 0.35 -0.98 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1297.882 > <PUBCHEM_SHAPE_VOLUME> 361.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x7abbb208>
