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Showing structure for #
64689 -OEChem-02282313513D 24 24 0 1 0 0 0 0 0999 V2000 -0.6679 1.1587 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -2.4483 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -2.0693 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 0.5414 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.6552 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 0.9717 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -1.2470 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0856 -1.0709 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2211 -0.0621 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6082 0.3151 0.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6388 1.4132 -0.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6550 -0.1577 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -1.3522 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -1.2487 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -0.0098 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.3598 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.5141 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -0.1535 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -1.0581 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -2.3615 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -2.9356 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 0.4989 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 2.5033 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 1.7652 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 64689 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 5 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.56 10 0.28 11 0.56 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0000FCB100000001 > <PUBCHEM_MMFF94_ENERGY> 27.5671 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.963 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11149766419623484334 16945 1 18338792415782022985 18185500 45 18410572903041433514 193761 8 18122905588311858698 21040471 1 18339079405607498497 23235685 24 18410853278337711372 2334 1 17834396004942031816 23402655 69 18267854013893658469 23552423 10 18120089751981225934 23559900 14 18270413797459679636 241688 4 17978794506319527824 2748010 2 18194117417474202524 5084963 1 17769667725561077874 5255222 1 18335976562245387725 528862 383 18261390018417527851 528886 8 18411416206831951673 53812653 166 18412823616180991792 63268167 104 18410859824078808769 66348 1 18411141294496697448 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 3.59 2.42 0.65 1.75 0.15 0 -0.75 -0.13 -0.7 0.1 -0.03 0.03 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 421.584 > <PUBCHEM_SHAPE_VOLUME> 123.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xada6deb8>