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Showing structure for #
22298942 -OEChem-03252318163D 70 73 0 1 0 0 0 0 0999 V2000 7.5099 0.6867 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 -0.2993 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1545 -1.4673 0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1135 -1.0455 0.8848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5372 -1.0555 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 0.7621 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 0.6582 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6171 -2.5787 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.1981 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -2.3891 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 1.2343 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -0.5896 -0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4423 -0.3179 0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3731 -2.1204 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 0.3234 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -1.6459 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.5940 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -0.2385 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 1.4231 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -1.3326 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 1.9872 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.7469 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 0.7805 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -0.7413 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 0.0198 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 1.2912 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 2.2393 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 1.8768 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -1.8244 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -1.2930 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 1.6464 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 0.3576 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -3.5726 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 -2.4819 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -3.2188 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -2.3913 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 2.0840 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 1.6180 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 -1.0452 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 0.1879 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 -2.9156 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -2.5741 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -0.3545 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 1.2427 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.5953 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -2.5094 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -1.2496 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 1.0962 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 2.5195 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 0.1588 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -1.1370 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 2.3585 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.8383 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 1.6921 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -1.8712 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -2.0911 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 2.5097 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 2.6675 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 1.1727 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 1.5951 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 0.3373 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 -1.5702 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 -0.1474 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 -0.5597 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9938 1.7873 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9784 2.6208 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2833 3.0903 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 1.1655 -3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 2.7534 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 2.1852 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 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 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22298942 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 18 10 11 7 12 9 13 3 21 20 17 4 5 15 19 2 6 16 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 11 0.14 14 0.14 18 0.06 21 0.06 23 0.45 24 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 3 0.14 5 -0.28 64 0.15 7 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 22 hydrophobe 3 26 27 28 hydrophobe 4 13 20 24 25 hydrophobe 5 2 3 4 8 10 rings 6 2 3 5 6 9 11 rings 6 5 7 9 12 14 16 rings 6 7 12 17 18 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0154413E00000001 > <PUBCHEM_MMFF94_ENERGY> 79.0554 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.714 > <PUBCHEM_SHAPE_FINGERPRINT> 10763959 59 18041005037348989837 10835480 77 18411981339056014139 12236239 1 18042125513223606474 12838862 33 18059845191599573960 13533116 47 17561091272116302190 13914758 101 17894908520940683632 14294032 229 16444180911669502020 14931854 50 17917722296543515456 15131766 46 17390519841664805444 15142383 8 17821726135593379780 15183329 4 17560795520810263541 15238133 3 16805327695013584118 15510800 12 11959429233952447437 18769570 83 16950001418280815229 20105231 36 11097852965629434032 20511986 3 18271236209775051198 20715895 44 18409450293195454380 21033648 144 18336264549373473541 21033648 29 17967821531215610243 21150785 3 15985101924818901985 21279426 13 18341620299849712911 21298829 104 18341618083799705489 21859007 373 18114173099507895012 22121540 332 18190160322434216429 22122407 14 16805900575095632373 23559900 14 17917146220811140643 2838139 119 17894627072171880125 335352 9 18201729470688076398 3633792 109 18130511829437838515 5104073 3 18269573700938820986 59755656 215 18412832378452228846 8863177 126 10519691311766089869 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 18.46 2.41 1.43 8.67 0.51 -0.32 -10.8 -3.45 0.87 -0.33 1.36 -0.53 2.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1193.076 > <PUBCHEM_SHAPE_VOLUME> 323.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb3d45144>