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Showing structure for #
439195 -OEChem-03112022103D 20 20 0 1 0 0 0 0 0999 V2000 0.7128 -1.5914 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 1.7694 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 2.0459 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -0.8315 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -0.3126 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.7648 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5194 0.8282 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4901 -0.6126 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3863 -0.3566 0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5171 -1.7035 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 0.9878 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.8578 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -0.6824 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.2741 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -1.6601 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -2.6913 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 2.6243 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 2.0561 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -0.1069 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.7802 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439195 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 17 0.4 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 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 6 1 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0006B39B00000001 > <PUBCHEM_MMFF94_ENERGY> 21.6942 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.812 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10951776303947588334 16945 1 18410007758206788739 18185500 45 18122335787948806411 21040471 1 18193276282451979104 21922407 69 15839046214668236314 23552423 10 17899421067064007114 241688 4 18195240027383290626 2748010 2 17905614645848738410 29004967 10 17688880047758134913 5084963 1 18131072670525491610 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 2.43 1.99 0.79 0.74 0.43 -0.07 -0.04 -0.46 -0.14 0.21 -0.2 -0.14 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 351.034 > <PUBCHEM_SHAPE_VOLUME> 102.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9897a318>