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Showing structure for #
18068 -OEChem-03112021543D 60 62 0 1 0 0 0 0 0999 V2000 -2.0310 1.9383 -1.9323 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.1620 3.2829 0.5364 P 0 0 2 0 0 0 0 0 0 0 0 0 3.0287 0.8833 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -0.4134 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 3.1260 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 1.1593 -1.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 0.6933 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 3.2899 1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -3.4742 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 -3.1539 1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -1.5425 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 2.5513 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 0.5680 3.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -1.7644 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 1.2581 -3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 4.8253 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 2.9393 -2.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 2.6754 1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -4.8976 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -1.0591 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -3.3230 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 2.5212 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9634 1.1564 -0.7356 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4408 2.1716 1.3316 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5172 0.3068 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5644 -2.1603 -0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6904 -2.1637 0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1755 -1.6741 -1.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3042 -0.7919 1.2546 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8594 -0.3252 -0.6030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9312 2.0500 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -0.7759 2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -2.0221 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -1.4337 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -2.6778 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -3.7434 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 3.2080 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 0.8240 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 2.8935 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.3428 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -1.5173 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -2.4422 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.4212 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -0.0336 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -0.0767 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 1.7911 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 1.2637 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -1.3120 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -1.2089 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 3.9822 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 0.2407 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -0.6720 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 -3.7642 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -2.8305 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.2223 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -4.0315 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -2.9338 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 0.5543 4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.8289 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 5.2701 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 27 1 0 0 0 0 10 54 1 0 0 0 0 11 28 1 0 0 0 0 11 55 1 0 0 0 0 13 32 1 0 0 0 0 13 58 1 0 0 0 0 14 33 2 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 36 2 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 36 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 34 35 2 0 0 0 0 34 52 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18068 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 225 61 199 30 112 107 220 26 126 4 121 144 230 2 164 195 109 99 226 160 116 188 47 38 120 216 24 44 207 122 132 19 151 97 215 111 163 33 210 3 231 170 194 48 53 181 134 57 6 140 138 211 51 146 139 32 222 101 128 158 156 74 83 198 137 25 209 125 104 179 233 183 165 142 34 17 184 88 186 232 123 118 192 174 162 131 203 80 92 69 102 193 87 127 154 37 79 67 169 157 136 135 152 73 95 10 185 150 235 205 143 204 93 21 149 208 76 43 68 173 77 41 176 70 91 155 90 234 228 54 180 42 191 16 113 229 31 62 145 206 11 105 84 175 59 187 114 223 12 66 64 148 39 218 8 45 106 178 98 219 9 78 147 18 75 56 85 96 103 224 161 23 82 190 115 81 202 65 63 55 167 159 196 124 94 108 28 201 129 213 36 27 7 130 71 29 110 177 72 20 133 86 117 50 141 5 214 46 217 153 227 197 60 119 58 100 212 40 171 52 35 172 22 14 221 166 15 13 89 182 168 49 189 200 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.68 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 -0.7 19 -0.57 2 1.51 20 -0.47 21 -0.49 22 0.28 23 0.28 24 0.28 25 0.58 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.69 34 -0.04 35 -0.14 36 0.62 4 -0.56 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.4 56 0.37 57 0.15 58 0.4 59 0.5 6 -0.68 60 0.5 7 -0.55 8 -0.55 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 24 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 5 3 22 23 24 25 rings 6 20 21 33 34 35 36 rings 6 4 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000469400000001 > <PUBCHEM_MMFF94_ENERGY> 52.352 > <PUBCHEM_FEATURE_SELFOVERLAP> 121.884 > <PUBCHEM_SHAPE_FINGERPRINT> 12156800 1 17258833201572353135 12786520 15 17911279149409177435 13122387 1 17474661754984585690 1361 2 17688574383874428887 14279260 333 17977397040855214398 17809404 112 18126537116605098792 17921350 177 17984438334033581758 19930381 70 18195799885097688043 20764821 26 18410285900425930554 20775438 99 17620418733322746935 20775530 9 18334575741666622330 238 59 17975382988100513406 25265897 201 17407630136029720027 2818148 4 18272102594788065002 35225 105 17976277737341631657 3737641 26 18340501065821485520 469060 322 18265613371476716577 6287921 2 18262536873797004670 66674814 147 16756023656578436551 70251023 43 18412255125614822079 > <PUBCHEM_SHAPE_MULTIPOLES> 638.82 8.23 6.09 2.46 3.13 0.42 0.2 3.53 0.17 0.88 0.15 -2.86 -0.9 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1304.868 > <PUBCHEM_SHAPE_VOLUME> 369.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa8d05d10>
