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Showing structure for #
62725 -OEChem-09042104063D 20 20 0 0 0 0 0 0 0999 V2000 -1.5657 1.4049 0.1244 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -1.0363 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 0.1672 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 0.6202 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -1.3490 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 0.8757 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.1981 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 0.1729 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -1.0537 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 0.4569 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 1.7077 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 0.1817 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -1.6855 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -1.8842 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.6564 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 0.6275 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 0.5867 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 1.9632 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 0.3961 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -1.9998 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62725 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.08 19 0.15 2 -0.57 20 0.15 4 0.18 7 0.2 8 -0.11 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 5 6 hydrophobe 5 1 2 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000F50500000001 > <PUBCHEM_MMFF94_ENERGY> 8.4083 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18337678636478761084 12932764 1 17989205975270287267 14128692 85 18341615858995706670 14390081 3 15140954071696079613 15310529 11 18410578408978367638 16945 1 18341894125294087833 20201158 50 17917706890110605366 20653085 51 17676488294205245029 20711985 344 16986619475864406368 21040471 1 18268421352543753841 23235687 12 17895186718794017758 23552423 10 18334010566740891075 24536 1 18040433325783291824 29004967 10 15769774667115073584 3248919 1 18113613508239750883 369184 2 17703783708855686579 5084963 1 18261949648498255905 8030462 33 18413389843035983396 > <PUBCHEM_SHAPE_MULTIPOLES> 184.08 3.84 1.43 0.95 0.01 0.11 -0.08 0.21 -0.81 0.08 -0.06 -0.35 -0.22 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 352.448 > <PUBCHEM_SHAPE_VOLUME> 115 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa6d6c1e8>