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Showing structure for #
5459806 -OEChem-03252318143D 81 84 0 1 0 0 0 0 0999 V2000 6.8410 -1.8428 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.4921 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 0.7428 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8287 -0.3523 0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2660 -0.4393 0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7544 0.7481 -0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5324 -0.0032 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9530 0.7772 0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7464 0.7080 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -0.5539 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.6467 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 -0.2429 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4674 1.8591 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 1.7776 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -1.7303 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 1.3872 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.6396 -0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5723 1.5359 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 1.1145 1.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8382 -1.8597 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 1.9747 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 0.7089 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 0.8566 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -0.2570 -2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 1.0980 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 0.1289 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8907 -0.2168 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 -0.1465 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7719 -1.4872 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7689 -2.6172 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 -1.8742 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -1.3424 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -0.1866 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -0.7266 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -0.2146 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -0.6430 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -1.4289 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -1.6302 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 0.0873 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 2.8491 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 1.7155 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 1.4317 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 2.7748 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -1.9305 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -2.5249 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 1.5374 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 2.1939 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -2.4183 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.3324 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 2.1244 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.1710 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -2.8624 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 2.1182 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 2.9053 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 1.8797 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 0.3862 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.6747 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 0.8827 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 1.8266 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 0.9874 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -0.5823 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -0.9498 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 0.7327 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 1.9024 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 1.3543 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 -0.9073 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.1630 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 0.4008 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 -2.7524 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 -0.4881 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 -1.0041 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 -0.1225 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0037 0.1691 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3154 0.6273 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7984 -1.3466 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7571 -2.9187 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2644 -3.5036 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3133 -2.3224 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 -2.7394 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 -2.1495 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8221 -1.0557 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 69 1 0 0 0 0 2 23 1 0 0 0 0 2 72 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5459806 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 16 0.14 17 0.28 18 -0.29 2 -0.68 23 0.28 49 0.15 5 0.14 6 0.14 69 0.4 72 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 3 29 30 31 hydrophobe 5 19 25 27 28 29 hydrophobe 5 3 6 8 13 14 rings 6 3 5 6 9 10 11 rings 6 4 5 7 9 16 18 rings 6 4 7 12 15 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00534F5E00000001 > <PUBCHEM_MMFF94_ENERGY> 114.3669 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.98 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15123499311562186067 10554248 39 16515402945642536646 10693767 8 18040989614253727483 11135609 12 15769772480897663718 11135926 11 17240768355036415419 11456790 92 10735878352918336254 11475781 23 13623524628533882579 11497681 19 18410855438722365111 11578080 2 18199470047038630144 11646440 116 13326854430859765611 11963148 33 17917988339518798199 12011746 2 16805330976294998256 12166972 35 18412826889009862129 12236239 1 18340492174859602184 12838862 33 17458343079116478244 13165053 68 17628909329347203188 13782708 43 17703791401390267567 13811026 1 17458630029153163714 13914758 101 12612749107819863613 14068700 675 18411418393213638953 14955137 171 15913322516361317441 15183329 4 17603861218238421383 15196674 1 17386575648325811648 16728433 281 14057270931836591111 16994733 274 11386369261800444815 18335252 98 17275108344717448646 18608769 82 16415477177099548863 20028762 73 18409726240571179019 21150785 3 18410574002352419357 21424621 283 11458421332795435101 21521239 73 18113052749083796731 21781051 124 15698005183899940708 21859007 373 14345786171582939327 22122407 14 8934706847469188191 221357 26 17748830679029633548 2215653 11 17385446514023622169 23522609 53 18119278114784946500 23559900 14 17240776115478459317 23569914 152 16086674637738093267 23569943 247 17697336018611807454 23576562 1 16226620718450432079 24771293 8 18114185254677416332 2747138 104 15626224623942746643 2838139 119 12396298180141660463 3009799 131 16225765216508973205 3178227 256 14620798210408080551 34797466 226 17917999369579732748 3633792 109 17967813830054554721 392239 28 13326852236869675997 397830 11 16988266669031779043 4015057 19 17822018653137360385 4073 2 15051434017417906534 4340502 62 13110963128138985293 474113 269 15503199117539844840 5104073 3 14404639657890453675 59755656 215 16877944918826512192 999808 66 16343988009726059255 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 20.75 2.13 2.01 16.79 0.59 0 12.84 -7.72 1.42 -0.26 0.85 0.05 -2.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1297.924 > <PUBCHEM_SHAPE_VOLUME> 356.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xadb53094>
