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Showing structure for #
22833557 -OEChem-03112022393D 70 70 0 1 0 0 0 0 0999 V2000 0.6954 -0.7227 2.5608 P 0 0 2 0 0 0 0 0 0 0 0 0 2.5852 -1.4081 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -0.6332 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 1.1512 -0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -0.0787 -2.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 1.6692 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -1.6872 1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -2.9088 -2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 0.7338 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -1.1354 3.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 0.7609 -0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2554 -0.4657 -1.5799 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9014 0.4510 0.7441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8635 -1.0913 -1.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5438 -0.2514 0.7349 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7557 -2.3835 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 -3.0930 0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8811 -2.7907 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -1.8470 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 -1.8441 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -1.1319 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -4.1174 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 0.0816 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 1.3403 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 1.6549 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 2.1339 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 2.5090 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 2.5266 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 3.7085 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 4.0353 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 4.8338 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 1.6113 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -1.2024 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -0.1587 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -0.4001 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 0.4307 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -3.1372 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -2.2131 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 -3.5466 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 0.4187 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.3343 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -3.7361 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -2.3969 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 1.4423 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 -2.1544 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -1.1565 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -0.8625 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.2550 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -1.7890 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -0.8553 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 -4.2976 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 -3.8007 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -5.0755 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -3.0454 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 -0.1042 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 1.4834 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 2.4197 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 0.7937 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 1.3327 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 2.9623 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 3.2925 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5591 2.2153 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 2.9280 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 1.7394 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 4.2833 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 3.1903 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 4.8872 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 4.5829 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 5.1603 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 5.6868 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 13 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 54 1 0 0 0 0 9 56 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 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833557 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 183 242 167 265 112 191 58 37 168 158 284 297 6 24 257 152 267 295 80 154 145 248 171 140 186 130 192 266 270 61 88 38 201 189 83 142 108 258 174 235 33 120 197 10 210 187 292 85 14 22 29 229 153 19 283 164 178 293 133 156 115 280 275 48 232 3 47 86 79 151 249 169 281 54 268 107 223 117 69 204 52 30 132 217 218 227 100 177 211 97 65 237 46 99 139 12 290 118 78 179 25 5 162 70 101 282 57 91 126 161 180 137 15 17 287 68 206 36 181 230 279 288 138 256 18 143 98 255 144 195 124 20 247 157 122 173 84 246 150 27 298 226 200 23 277 72 238 63 21 291 1 113 212 81 296 243 188 42 273 170 240 76 207 94 60 87 103 93 44 32 264 116 129 55 111 239 4 64 62 278 155 50 165 269 13 26 175 286 77 11 121 216 123 95 96 128 110 289 190 109 134 75 294 90 56 73 16 45 202 241 89 51 220 39 272 184 125 105 219 159 148 147 253 209 208 205 92 119 182 176 7 193 136 34 82 40 276 66 31 49 263 59 104 231 43 251 35 172 250 224 74 166 185 245 102 114 131 160 228 203 222 244 9 194 213 274 271 28 163 8 261 41 135 254 260 234 67 71 53 215 262 196 106 285 199 233 141 149 221 225 259 198 127 236 252 146 214 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 2 -0.56 20 0.28 21 0.14 23 -0.29 24 -0.28 25 0.14 26 0.14 27 0.14 28 -0.29 29 -0.28 3 -0.55 30 0.14 31 0.14 4 -0.68 40 0.4 41 0.4 44 0.4 5 -0.68 54 0.4 55 0.15 56 0.5 6 -0.68 64 0.15 7 -0.55 8 -0.68 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 acceptor 1 2 acceptor 1 22 hydrophobe 1 27 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 29 30 31 hydrophobe 4 24 25 26 28 hydrophobe 5 17 18 19 21 23 hydrophobe 6 2 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 015C699500000002 > <PUBCHEM_MMFF94_ENERGY> 34.2039 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.334 > <PUBCHEM_SHAPE_FINGERPRINT> 10838868 49 17903592472530629434 11285246 1 17263866692895421638 12788726 201 18334577906309098861 13383668 90 14830843419127997292 14114211 80 18269556027912774977 14251757 17 18271811198484736971 14251757 5 18336268959856812253 15297060 5 18340201904248389897 161222 10 18043830700607104796 17818456 19 18044633352748827186 19319366 153 17386836237060997203 20642791 35 18117261761742679435 21033650 10 18114477733064777530 235170 7 18272374225505223407 3493558 16 16158788688962404612 46194498 28 17981606279943810555 > <PUBCHEM_SHAPE_MULTIPOLES> 588.99 10.97 5.49 2.67 0.44 3.21 1.43 0.21 -6.26 -5.78 -0.47 2.77 -1.61 1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1136.645 > <PUBCHEM_SHAPE_VOLUME> 359.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaeb4996c>