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Showing structure for #
50990062 -OEChem-05071913053D 77 80 0 1 0 0 0 0 0999 V2000 -7.6101 0.9389 -0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 0.0116 0.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1731 -1.0470 -0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8781 0.4717 -0.2673 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4073 0.6255 0.1152 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4027 -0.3731 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3199 -0.9269 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -0.6472 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5197 1.3973 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 1.6079 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -2.3463 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -1.9173 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 1.8757 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -0.5382 -0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6128 -1.9129 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 0.2285 1.0915 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7381 -0.0994 2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.9715 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 0.7938 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 1.9936 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 0.7498 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9243 -0.2009 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -1.7667 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 1.7586 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 0.1540 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -0.3284 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.1719 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 1.7020 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1142 -0.4049 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -0.8582 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 0.5768 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.0626 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.7433 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 2.2198 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 1.5144 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 2.5611 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 1.7334 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -2.8008 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 -3.0905 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -2.3165 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.3212 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 1.8418 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 2.7914 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 -0.5077 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -1.9973 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 -2.7996 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -0.1020 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -1.0157 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -0.1095 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.7417 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -2.9512 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 0.0647 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 0.6798 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 1.7908 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 2.8717 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 2.1897 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 0.6659 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -1.2822 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 0.2726 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 -2.6732 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5061 -1.6451 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -1.9289 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 2.1573 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 2.1237 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 2.2065 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -0.3160 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.2333 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8914 1.7305 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 -1.4263 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 -0.0409 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 -0.1432 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 2.1497 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7511 2.0717 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8684 2.0716 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 -0.1126 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 -0.0541 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1010 -1.4989 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50990062 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 5 9 24 8 27 2 12 22 21 10 25 11 7 14 4 23 13 26 18 28 20 3 16 19 1 29 15 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 15 0.14 18 -0.29 21 0.28 3 0.14 4 0.14 51 0.15 68 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 16 22 25 26 27 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 9 10 rings 6 4 5 7 8 15 18 rings 6 5 8 13 14 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 030A0BEE00000006 > <PUBCHEM_MMFF94_ENERGY> 89.0662 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17749391447292370057 10076449 9 18059579126380056011 106641 1 13190345668577664917 10669705 176 18409450276226874390 10670039 82 18412265004340068864 11007060 377 18261397805567633114 11315181 36 18059860575528869249 11578080 2 17315056784477456103 12011746 2 18272928323957711443 12236239 1 17530960276473813595 13540713 4 17914327133739137698 13811026 1 18131636660858043966 14294032 229 18115869603338198580 14849402 71 8862356736173155134 14856354 85 18114185271598478111 15183329 4 18412548696073214162 15196674 1 18339353085894027627 15198563 99 17274550823830517920 15461852 350 18341895224821878087 1577012 14 18040429971276716002 15849732 13 18260551139039138388 15961568 22 17967533437077398100 18608769 82 18263371429209191603 18681886 176 18339917211930029400 19611394 137 17605572135139363177 2026 5 15553623786247503708 21150785 3 18411700997871555028 21267235 1 18342177808358917659 21792961 116 18272658930956483434 22224240 67 14201399386991966144 23559900 14 18271236218238340217 23576562 1 18190462851651530036 3004659 81 18409164429068505632 335352 9 18410567389273973821 350125 39 18411695487771451009 3545911 37 18412541003491316435 4073 2 18040719143326088195 4093350 32 15068893136563946906 4325135 7 18113337500972679588 484989 97 18200031875198543162 5104073 3 18337946797684686835 5265222 85 18341611576844799518 5758199 1 16588023515830470648 59755656 215 18413387618332841798 6328613 192 18260832613683779532 9953998 17 11025798712532060918 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 21.64 2.13 1.25 27.25 0.26 -0.38 -4.06 10.87 -1.69 0.03 0.51 -0.14 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1221.843 > <PUBCHEM_SHAPE_VOLUME> 338.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9f3a5080>