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Showing structure for #
5283662 -OEChem-09281902233D 75 78 0 1 0 0 0 0 0999 V2000 8.0334 0.8391 0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -0.2014 -0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2695 -1.0729 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3255 0.4389 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8734 0.5145 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9302 -0.4946 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7705 -0.9934 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 1.2586 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 1.4270 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -0.6388 0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4817 -2.4063 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -2.0104 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.8702 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -0.0787 -1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1715 -0.6258 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 -2.0140 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -2.0760 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -0.5732 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 0.3873 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 1.9348 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 0.7853 1.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4269 -0.4039 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 1.4220 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.3191 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 0.0075 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 0.9775 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 -1.0724 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4404 2.1407 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6818 0.3393 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -0.6665 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.7652 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 0.0223 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.5933 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 1.9536 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 1.3250 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 2.4569 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -0.5289 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -2.9711 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -3.0455 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 -2.5966 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -2.2287 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 2.0458 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.7000 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -0.6191 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 0.0870 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -0.6908 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -1.6080 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -2.7749 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -2.2838 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -3.0735 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -1.3560 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -0.7945 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.2142 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -0.4356 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 1.3037 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.9380 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 2.8887 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 0.9019 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 -1.4873 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -0.1285 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 1.6294 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 2.0191 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 1.7929 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 1.4039 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 0.0252 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 0.7377 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9942 1.3887 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 -1.3250 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 -1.7321 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7716 1.7930 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1704 2.8733 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4862 2.6625 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6056 -0.5225 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3627 1.0617 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1456 0.0077 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 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 9 1 0 0 0 0 4 31 1 0 0 0 0 5 10 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 14 1 0 0 0 0 6 32 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 18 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 22 1 0 0 0 0 14 23 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 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 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283662 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 10 7 8 5 11 1 4 3 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 16 0.14 17 -0.29 21 0.28 24 0.14 25 -0.28 26 0.14 27 -0.3 3 0.14 4 0.14 50 0.15 66 0.4 68 0.15 69 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 14 22 24 25 26 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 10 16 17 rings 6 5 10 13 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 00509F4E00000002 > <PUBCHEM_MMFF94_ENERGY> 87.0486 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.864 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967812773133682944 106641 1 18408605881772807571 10670039 82 14548744976463669587 10906281 52 18335427915092465158 11456790 92 18412257329491598040 11578080 2 17772459338486846720 11646440 116 18335419080186604984 12035758 1 17821446871823258579 12166972 35 12251903693925389446 12236239 1 17917988386467323934 12788726 201 17131839733155148792 13540713 4 17606669224548405183 13540713 5 17607535922651452487 13668630 136 10809342239296542121 13782708 43 12468624024361079472 13811026 1 18040437716078801043 14251764 18 18343298193284866887 14347424 109 18341328903556402178 14394314 77 18342741802148336561 14849402 71 18341612659477719265 15082195 135 11743545639933293610 15183329 4 11887957636181707535 15461852 350 16845566535879201237 15475509 35 16515952663471509714 1577012 14 17846492630540071783 15840311 113 18343586222250107829 18608769 82 18187082892408886843 2026 5 11315125251003066872 21130935 74 18411979178255902786 21150785 3 9871749096010194865 21267235 1 18187646860944868342 21623969 137 18187366527659214803 21756936 100 18202560701172817199 21781051 124 17676786326502785218 21792934 111 17968090894220938245 22122407 14 18131080358992069721 22149856 69 18188507787044243985 22224240 67 18261110773325571835 22956985 138 13769862960496578152 23559900 14 18337098069519063744 23576562 1 13038602103546994257 24771293 8 18340480192476034804 25269216 80 16128078066720712133 3009799 131 12175621776324016379 3178227 256 18040154019749501240 350125 39 18334297569767766757 3633792 109 15698013911705716940 4073 2 18187651348869526411 4093350 32 17632580427242985566 4340502 62 18114180835023653898 5104073 3 17968649394155756561 5385378 56 18336546027759649394 5758199 1 18411700980866018987 59682541 35 18040718103806345585 9953998 17 17967814960057838659 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 21.58 2.13 1.42 20.03 0.32 -0.45 -9.25 10.71 -0.75 0.32 0.79 -0.18 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1227.533 > <PUBCHEM_SHAPE_VOLUME> 336.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb114c2e0>