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Showing structure for #
439177 -OEChem-03112022193D 87 90 0 1 0 0 0 0 0999 V2000 0.2653 -0.4996 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -0.0352 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -2.1799 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.4701 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 1.8022 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 1.1301 -3.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -3.0849 1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 -2.1684 -1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 3.5784 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -1.2936 -1.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -1.7578 -1.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -2.0914 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 -0.6129 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6207 -2.9575 -0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.3284 3.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 -4.8410 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 2.2877 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 1.7537 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -3.6432 2.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 3.2186 1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 3.5298 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 0.7641 -1.0681 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9467 0.7613 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7161 0.1825 -2.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8977 -1.1033 -2.2966 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2420 -0.9307 -1.2904 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0044 -2.0852 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4367 0.4343 -0.9880 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0357 1.9165 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -2.3809 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4593 -0.6930 -1.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8098 -3.0694 0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9125 -1.2291 0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3383 -0.0809 1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2734 1.0237 1.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4726 -2.5159 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7313 3.0399 0.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8346 2.9382 2.0022 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1574 -3.4807 1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0318 2.1392 1.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4818 2.6596 0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2953 2.7815 -0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6131 -2.6980 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 2.2471 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 3.4457 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 1.8035 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 0.8542 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -0.0364 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -1.3990 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.1994 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -1.0705 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 0.8772 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 2.8637 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 1.9018 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 -3.2760 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 -0.3182 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 -4.0861 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -1.8410 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 0.3277 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 0.6585 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 -1.5252 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 3.7531 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 3.9463 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 -3.4170 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 1.0676 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 3.6320 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 1.7889 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 1.9306 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -2.2750 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -2.7223 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -1.7106 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 2.6898 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 1.9939 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -0.4798 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -1.3935 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 4.4644 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 2.8697 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 -1.5765 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -0.9452 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 -3.0331 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 2.8543 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 -5.3903 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 3.2333 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 0.8880 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -3.3873 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 3.9885 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 3.9568 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 6 24 1 0 0 0 0 6 68 1 0 0 0 0 7 32 1 0 0 0 0 7 39 1 0 0 0 0 8 25 1 0 0 0 0 8 69 1 0 0 0 0 9 37 1 0 0 0 0 9 42 1 0 0 0 0 10 30 1 0 0 0 0 10 74 1 0 0 0 0 11 31 1 0 0 0 0 11 75 1 0 0 0 0 12 33 1 0 0 0 0 12 78 1 0 0 0 0 13 34 1 0 0 0 0 13 79 1 0 0 0 0 14 36 1 0 0 0 0 14 80 1 0 0 0 0 15 38 1 0 0 0 0 15 81 1 0 0 0 0 16 39 1 0 0 0 0 16 82 1 0 0 0 0 17 40 1 0 0 0 0 17 83 1 0 0 0 0 18 41 1 0 0 0 0 18 84 1 0 0 0 0 19 43 1 0 0 0 0 19 85 1 0 0 0 0 20 44 1 0 0 0 0 20 86 1 0 0 0 0 21 45 1 0 0 0 0 21 87 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 36 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 43 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 44 1 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 40 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 42 45 1 0 0 0 0 42 67 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 44 73 1 0 0 0 0 45 76 1 0 0 0 0 45 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439177 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 42 4 21 28 8 31 29 9 37 16 17 33 40 36 41 35 34 18 22 14 11 39 19 27 12 3 13 25 5 2 38 44 15 7 24 20 26 45 10 30 23 6 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 59 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.68 22 0.28 23 0.28 24 0.28 25 0.28 26 0.56 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.56 38 0.28 39 0.56 4 -0.56 40 0.28 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.56 6 -0.68 68 0.4 69 0.4 7 -0.56 74 0.4 75 0.4 78 0.4 79 0.4 8 -0.68 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 39 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 22 23 24 25 26 rings 6 4 28 31 33 34 35 rings 6 7 27 30 32 36 39 rings 6 9 37 38 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 20 > <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> 0006B38900000001 > <PUBCHEM_MMFF94_ENERGY> 136.9456 > <PUBCHEM_FEATURE_SELFOVERLAP> 198.253 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18410009927186320514 10581848 127 17172041146684185937 11456790 92 18119543274357111523 11578080 2 17274557433299356403 11991303 11 18261118426260597543 12128747 34 18413107239068702662 12156800 1 18268687507783486075 12422481 6 17917168176583840802 12788726 201 18263651821589911994 12977781 61 17773333252520664662 131258 38 15220960198505486641 150020 26 16897367015117600521 15200665 1 18270952458153950058 15775530 1 17843152249642907262 18603816 31 17313376782771977072 244849 19 17058957479732216684 469060 322 18041013847260583765 5080951 261 18342162354749991245 6086070 43 17559690460243406286 > <PUBCHEM_SHAPE_MULTIPOLES> 802.82 14.73 5.76 2.92 20.8 1.29 0.01 0.33 -4.73 -9.71 -1.82 -0.08 -0.98 1.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1665.04 > <PUBCHEM_SHAPE_VOLUME> 447.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xad131f0c>
